# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/481d08cb-5828-42bb-97cf-2ce499bdbac4/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Ba2Ti6N2O11 / Cm (8) / materials id 755526](https://mdr.nims.go.jp/datasets/5fdbb68b-7a06-4a77-93d2-b2520486e355) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.578714330000000, -1.956470015000000, 0.021062970000000 ] # a - [ 7.578714330000000, 1.956470015000000, 0.021062970000000 ] # b - [ -1.351944920000000, 0.000000000000000, 9.023634420000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.445494720000000, 0.445494720000000, 0.230992970000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.547958040000000, 0.547958040000000, 0.780309870000000 ] mass: 137.327000 - symbol: Ti # 3 coordinates: [ 0.879071590000000, 0.879071590000000, 0.908460880000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.831394440000000, 0.831394440000000, 0.558543250000000 ] mass: 47.867000 - symbol: Ti # 5 coordinates: [ 0.749733460000000, 0.749733460000000, 0.223061090000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.235928090000000, 0.235928090000000, 0.765305100000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.171397020000000, 0.171397020000000, 0.428280300000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.122703220000000, 0.122703220000000, 0.102918280000000 ] mass: 47.867000 - symbol: N # 9 coordinates: [ 0.236869100000000, 0.236869100000000, 0.246395160000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.635354640000000, 0.635354640000000, 0.103882610000000 ] mass: 14.006700 - symbol: O # 11 coordinates: [ 0.927091320000000, 0.927091320000000, 0.703842420000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.872758230000000, 0.872758230000000, 0.385777810000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.832654380000000, 0.832654380000000, 0.085170290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.361995740000000, 0.361995740000000, 0.883286450000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.300050580000000, 0.300050580000000, 0.570761500000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.759085260000000, 0.759085260000000, 0.757660960000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.700025380000000, 0.700025380000000, 0.432682080000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.166500800000000, 0.166500800000000, 0.907897030000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.132782420000000, 0.132782420000000, 0.618869710000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.068505780000000, 0.068505780000000, 0.298761910000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.995804820000000, 0.995804820000000, 0.996352380000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.065946791140988, -0.255562311799601, 0.009880323728071 ] # a* - [ 0.065946791140988, 0.255562311799601, 0.009880323728071 ] # b* - [ -0.000307866036842, 0.000000000000000, 0.110773967068078 ] # c*unit_cell: lattice: - [ 15.157428660000001, 0.000000000000000, 0.042125940000000 ] # a - [ 0.000000000000000, 3.912940030000000, 0.000000000000000 ] # b - [ -1.351944920000000, 0.000000000000000, 9.023634420000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.945494720000000, 0.500000000000000, 0.230992970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.547958040000000, 0.000000000000000, 0.780309870000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.445494720000000, 0.000000000000000, 0.230992970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.047958040000000, 0.500000000000000, 0.780309870000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ti # 5 coordinates: [ 0.879071590000000, 0.000000000000000, 0.908460880000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.831394440000000, 0.000000000000000, 0.558543250000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.749733460000000, 0.000000000000000, 0.223061090000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.735928090000000, 0.500000000000000, 0.765305100000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.671397020000000, 0.500000000000000, 0.428280300000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.622703220000000, 0.500000000000000, 0.102918280000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.379071590000000, 0.500000000000000, 0.908460880000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 12 coordinates: [ 0.331394440000000, 0.500000000000000, 0.558543250000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 13 coordinates: [ 0.249733460000000, 0.500000000000000, 0.223061090000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 14 coordinates: [ 0.235928090000000, 0.000000000000000, 0.765305100000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 15 coordinates: [ 0.171397020000000, 0.000000000000000, 0.428280300000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 16 coordinates: [ 0.122703220000000, 0.000000000000000, 0.102918280000000 ] mass: 47.867000 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.736869100000000, 0.500000000000000, 0.246395160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.635354640000000, 0.000000000000000, 0.103882610000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.236869100000000, 0.000000000000000, 0.246395160000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.135354640000000, 0.500000000000000, 0.103882610000000 ] mass: 14.006700 reduced_to: 18 - symbol: O # 21 coordinates: [ 0.927091320000000, 0.000000000000000, 0.703842420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.872758230000000, 0.000000000000000, 0.385777810000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.832654380000000, 0.000000000000000, 0.085170290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.861995740000000, 0.500000000000000, 0.883286450000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.800050580000000, 0.500000000000000, 0.570761500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.759085260000000, 0.000000000000000, 0.757660960000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.700025380000000, 0.000000000000000, 0.432682080000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.666500800000000, 0.500000000000000, 0.907897030000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.632782420000000, 0.500000000000000, 0.618869710000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.568505780000000, 0.500000000000000, 0.298761910000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.995804820000000, 0.000000000000000, 0.996352380000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.427091320000000, 0.500000000000000, 0.703842420000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.372758230000000, 0.500000000000000, 0.385777810000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 34 coordinates: [ 0.332654380000000, 0.500000000000000, 0.085170290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 35 coordinates: [ 0.361995740000000, 0.000000000000000, 0.883286450000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 36 coordinates: [ 0.300050580000000, 0.000000000000000, 0.570761500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.259085260000000, 0.500000000000000, 0.757660960000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 38 coordinates: [ 0.200025380000000, 0.500000000000000, 0.432682080000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 39 coordinates: [ 0.166500800000000, 0.000000000000000, 0.907897030000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 40 coordinates: [ 0.132782420000000, 0.000000000000000, 0.618869710000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 41 coordinates: [ 0.068505780000000, 0.000000000000000, 0.298761910000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 42 coordinates: [ 0.495804820000000, 0.500000000000000, 0.996352380000000 ] mass: 15.999400 reduced_to: 31supercell: lattice: - [ 15.157428660000001, 0.000000000000000, 0.042125940000000 ] # a - [ 0.000000000000000, 11.738820090000001, 0.000000000000000 ] # b - [ -1.351944920000000, 0.000000000000000, 9.023634420000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.945494720000000, 0.166666666666667, 0.230992970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.945494720000000, 0.500000000000000, 0.230992970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.945494720000000, 0.833333333333333, 0.230992970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.547958040000000, 0.000000000000000, 0.780309870000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.547958040000000, 0.333333333333333, 0.780309870000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.547958040000000, 0.666666666666667, 0.780309870000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.445494720000000, 0.000000000000000, 0.230992970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.445494720000000, 0.333333333333333, 0.230992970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.445494720000000, 0.666666666666667, 0.230992970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.047958040000000, 0.166666666666667, 0.780309870000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 11 coordinates: [ 0.047958040000000, 0.500000000000000, 0.780309870000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 12 coordinates: [ 0.047958040000000, 0.833333333333333, 0.780309870000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ti # 13 coordinates: [ 0.879071590000000, 0.000000000000000, 0.908460880000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.879071590000000, 0.333333333333333, 0.908460880000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 15 coordinates: [ 0.879071590000000, 0.666666666666667, 0.908460880000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 16 coordinates: [ 0.831394440000000, 0.000000000000000, 0.558543250000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.831394440000000, 0.333333333333333, 0.558543250000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 18 coordinates: [ 0.831394440000000, 0.666666666666667, 0.558543250000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 19 coordinates: [ 0.749733460000000, 0.000000000000000, 0.223061090000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.749733460000000, 0.333333333333333, 0.223061090000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 21 coordinates: [ 0.749733460000000, 0.666666666666667, 0.223061090000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 22 coordinates: [ 0.735928090000000, 0.166666666666667, 0.765305100000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.735928090000000, 0.500000000000000, 0.765305100000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 24 coordinates: [ 0.735928090000000, 0.833333333333333, 0.765305100000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 25 coordinates: [ 0.671397020000000, 0.166666666666667, 0.428280300000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.671397020000000, 0.500000000000000, 0.428280300000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.671397020000000, 0.833333333333333, 0.428280300000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.622703220000000, 0.166666666666667, 0.102918280000000 ] mass: 47.867000 reduced_to: 28 - symbol: Ti # 29 coordinates: [ 0.622703220000000, 0.500000000000000, 0.102918280000000 ] mass: 47.867000 reduced_to: 28 - symbol: Ti # 30 coordinates: [ 0.622703220000000, 0.833333333333333, 0.102918280000000 ] mass: 47.867000 reduced_to: 28 - symbol: Ti # 31 coordinates: [ 0.379071590000000, 0.166666666666667, 0.908460880000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 32 coordinates: [ 0.379071590000000, 0.500000000000000, 0.908460880000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 33 coordinates: [ 0.379071590000000, 0.833333333333333, 0.908460880000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 34 coordinates: [ 0.331394440000000, 0.166666666666667, 0.558543250000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 35 coordinates: [ 0.331394440000000, 0.500000000000000, 0.558543250000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 36 coordinates: [ 0.331394440000000, 0.833333333333333, 0.558543250000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 37 coordinates: [ 0.249733460000000, 0.166666666666667, 0.223061090000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 38 coordinates: [ 0.249733460000000, 0.500000000000000, 0.223061090000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 39 coordinates: [ 0.249733460000000, 0.833333333333333, 0.223061090000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 40 coordinates: [ 0.235928090000000, 0.000000000000000, 0.765305100000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 41 coordinates: [ 0.235928090000000, 0.333333333333333, 0.765305100000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 42 coordinates: [ 0.235928090000000, 0.666666666666667, 0.765305100000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 43 coordinates: [ 0.171397020000000, 0.000000000000000, 0.428280300000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 44 coordinates: [ 0.171397020000000, 0.333333333333333, 0.428280300000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 45 coordinates: [ 0.171397020000000, 0.666666666666667, 0.428280300000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 46 coordinates: [ 0.122703220000000, 0.000000000000000, 0.102918280000000 ] mass: 47.867000 reduced_to: 28 - symbol: Ti # 47 coordinates: [ 0.122703220000000, 0.333333333333333, 0.102918280000000 ] mass: 47.867000 reduced_to: 28 - symbol: Ti # 48 coordinates: [ 0.122703220000000, 0.666666666666667, 0.102918280000000 ] mass: 47.867000 reduced_to: 28 - symbol: N # 49 coordinates: [ 0.736869100000000, 0.166666666666667, 0.246395160000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.736869100000000, 0.500000000000000, 0.246395160000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.736869100000000, 0.833333333333333, 0.246395160000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.635354640000000, 0.000000000000000, 0.103882610000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.635354640000000, 0.333333333333333, 0.103882610000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 54 coordinates: [ 0.635354640000000, 0.666666666666667, 0.103882610000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 55 coordinates: [ 0.236869100000000, 0.000000000000000, 0.246395160000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.236869100000000, 0.333333333333333, 0.246395160000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.236869100000000, 0.666666666666667, 0.246395160000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 58 coordinates: [ 0.135354640000000, 0.166666666666667, 0.103882610000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 59 coordinates: [ 0.135354640000000, 0.500000000000000, 0.103882610000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 60 coordinates: [ 0.135354640000000, 0.833333333333333, 0.103882610000000 ] mass: 14.006700 reduced_to: 52 - symbol: O # 61 coordinates: [ 0.927091320000000, 0.000000000000000, 0.703842420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.927091320000000, 0.333333333333333, 0.703842420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.927091320000000, 0.666666666666667, 0.703842420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.872758230000000, 0.000000000000000, 0.385777810000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.872758230000000, 0.333333333333333, 0.385777810000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.872758230000000, 0.666666666666667, 0.385777810000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.832654380000000, 0.000000000000000, 0.085170290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.832654380000000, 0.333333333333333, 0.085170290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.832654380000000, 0.666666666666667, 0.085170290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.861995740000000, 0.166666666666667, 0.883286450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.861995740000000, 0.500000000000000, 0.883286450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.861995740000000, 0.833333333333333, 0.883286450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.800050580000000, 0.166666666666667, 0.570761500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.800050580000000, 0.500000000000000, 0.570761500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.800050580000000, 0.833333333333333, 0.570761500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.759085260000000, 0.000000000000000, 0.757660960000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.759085260000000, 0.333333333333333, 0.757660960000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.759085260000000, 0.666666666666667, 0.757660960000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.700025380000000, 0.000000000000000, 0.432682080000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.700025380000000, 0.333333333333333, 0.432682080000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.700025380000000, 0.666666666666667, 0.432682080000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.666500800000000, 0.166666666666667, 0.907897030000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.666500800000000, 0.500000000000000, 0.907897030000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.666500800000000, 0.833333333333333, 0.907897030000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.632782420000000, 0.166666666666667, 0.618869710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.632782420000000, 0.500000000000000, 0.618869710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.632782420000000, 0.833333333333333, 0.618869710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.568505780000000, 0.166666666666667, 0.298761910000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.568505780000000, 0.500000000000000, 0.298761910000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 90 coordinates: [ 0.568505780000000, 0.833333333333333, 0.298761910000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 91 coordinates: [ 0.995804820000000, 0.000000000000000, 0.996352380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.995804820000000, 0.333333333333333, 0.996352380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.995804820000000, 0.666666666666667, 0.996352380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.427091320000000, 0.166666666666667, 0.703842420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.427091320000000, 0.500000000000000, 0.703842420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.427091320000000, 0.833333333333333, 0.703842420000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.372758230000000, 0.166666666666667, 0.385777810000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 98 coordinates: [ 0.372758230000000, 0.500000000000000, 0.385777810000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 99 coordinates: [ 0.372758230000000, 0.833333333333333, 0.385777810000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 100 coordinates: [ 0.332654380000000, 0.166666666666667, 0.085170290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 101 coordinates: [ 0.332654380000000, 0.500000000000000, 0.085170290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 102 coordinates: [ 0.332654380000000, 0.833333333333333, 0.085170290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 103 coordinates: [ 0.361995740000000, 0.000000000000000, 0.883286450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 104 coordinates: [ 0.361995740000000, 0.333333333333333, 0.883286450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 105 coordinates: [ 0.361995740000000, 0.666666666666667, 0.883286450000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 106 coordinates: [ 0.300050580000000, 0.000000000000000, 0.570761500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.300050580000000, 0.333333333333333, 0.570761500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.300050580000000, 0.666666666666667, 0.570761500000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.259085260000000, 0.166666666666667, 0.757660960000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 110 coordinates: [ 0.259085260000000, 0.500000000000000, 0.757660960000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 111 coordinates: [ 0.259085260000000, 0.833333333333333, 0.757660960000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 112 coordinates: [ 0.200025380000000, 0.166666666666667, 0.432682080000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 113 coordinates: [ 0.200025380000000, 0.500000000000000, 0.432682080000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 114 coordinates: [ 0.200025380000000, 0.833333333333333, 0.432682080000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 115 coordinates: [ 0.166500800000000, 0.000000000000000, 0.907897030000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 116 coordinates: [ 0.166500800000000, 0.333333333333333, 0.907897030000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 117 coordinates: [ 0.166500800000000, 0.666666666666667, 0.907897030000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 118 coordinates: [ 0.132782420000000, 0.000000000000000, 0.618869710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.132782420000000, 0.333333333333333, 0.618869710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.132782420000000, 0.666666666666667, 0.618869710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 121 coordinates: [ 0.068505780000000, 0.000000000000000, 0.298761910000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 122 coordinates: [ 0.068505780000000, 0.333333333333333, 0.298761910000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 123 coordinates: [ 0.068505780000000, 0.666666666666667, 0.298761910000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 124 coordinates: [ 0.495804820000000, 0.166666666666667, 0.996352380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 125 coordinates: [ 0.495804820000000, 0.500000000000000, 0.996352380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 126 coordinates: [ 0.495804820000000, 0.833333333333333, 0.996352380000000 ] mass: 15.999400 reduced_to: 91displacements:- atom: 1 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0535352800000000, 0.0000000000000000, -0.0039366800000000 ] - [ -0.0058535800000000, 0.0001007300000000, -0.0001447500000000 ] - [ -0.0058535800000000, -0.0001007300000000, -0.0001447500000000 ] - [ 0.0032524300000000, 0.0003251700000000, 0.0012456300000000 ] - [ 0.0032524300000000, -0.0003251700000000, 0.0012456300000000 ] - [ 0.0026344600000000, 0.0000000000000000, 0.0010284000000000 ] - [ 0.0027440700000000, 0.0000575000000000, 0.0002647900000000 ] - [ 0.0027440700000000, -0.0000575000000000, 0.0002647900000000 ] - [ 0.0018597300000000, 0.0000000000000000, 0.0002069000000000 ] - [ -0.0022774700000000, 0.0000000000000000, -0.0008843000000000 ] - [ -0.0017007500000000, 0.0003802000000000, 0.0000215400000000 ] - [ -0.0017007500000000, -0.0003802000000000, 0.0000215400000000 ] - [ -0.0132835400000000, 0.0036714600000000, 0.0031357200000000 ] - [ -0.0132835400000000, -0.0036714600000000, 0.0031357200000000 ] - [ -0.0039930200000000, 0.0000000000000000, -0.0021124500000000 ] - [ 0.0009069900000000, 0.0029567200000000, -0.0089249800000000 ] - [ 0.0009069900000000, -0.0029567200000000, -0.0089249800000000 ] - [ -0.0022463100000000, 0.0000000000000000, -0.0017993500000000 ] - [ 0.0084615400000000, 0.0122022500000000, -0.0126964000000000 ] - [ 0.0084615400000000, -0.0122022500000000, -0.0126964000000000 ] - [ -0.0060606300000000, 0.0000000000000000, -0.0136696300000000 ] - [ 0.0002210400000000, 0.0000000000000000, -0.0006543100000000 ] - [ -0.0005796200000000, -0.0010677200000000, -0.0010487000000000 ] - [ -0.0005796200000000, 0.0010677200000000, -0.0010487000000000 ] - [ 0.0058511400000000, 0.0000000000000000, -0.0017677700000000 ] - [ 0.0026900600000000, -0.0013045000000000, 0.0011786400000000 ] - [ 0.0026900600000000, 0.0013045000000000, 0.0011786400000000 ] - [ -0.0005776200000000, 0.0000000000000000, 0.0128410500000000 ] - [ -0.0047383200000000, -0.0018427500000000, 0.0094898900000000 ] - [ -0.0047383200000000, 0.0018427500000000, 0.0094898900000000 ] - [ 0.0045342600000000, 0.0000000000000000, -0.0006142100000000 ] - [ 0.0029678700000000, 0.0003872000000000, -0.0003673800000000 ] - [ 0.0029678700000000, -0.0003872000000000, -0.0003673800000000 ] - [ 0.0027399000000000, 0.0000000000000000, 0.0016345000000000 ] - [ 0.0014993300000000, 0.0008366900000000, 0.0001193400000000 ] - [ 0.0014993300000000, -0.0008366900000000, 0.0001193400000000 ] - [ 0.0026627100000000, 0.0000000000000000, -0.0147141700000000 ] - [ -0.0020077500000000, 0.0018690800000000, -0.0146535400000000 ] - [ -0.0020077500000000, -0.0018690800000000, -0.0146535400000000 ] - [ 0.0015990700000000, -0.0005342900000000, 0.0006564600000000 ] - [ 0.0015990700000000, 0.0005342900000000, 0.0006564600000000 ] - [ -0.0001975700000000, 0.0000000000000000, -0.0001694200000000 ] - [ 0.0092782900000000, -0.0044881400000000, 0.0087259700000000 ] - [ 0.0092782900000000, 0.0044881400000000, 0.0087259700000000 ] - [ -0.0003938600000000, 0.0000000000000000, 0.0021725100000000 ] - [ -0.0010848000000000, -0.0104343700000000, -0.0008025300000000 ] - [ -0.0010848000000000, 0.0104343700000000, -0.0008025300000000 ] - [ -0.0099677900000000, 0.0000000000000000, 0.0064726700000000 ] - [ -0.0161907200000000, 0.0000000000000000, 0.0117513900000000 ] - [ -0.0084858200000000, 0.0020508500000000, 0.0120015900000000 ] - [ -0.0084858200000000, -0.0020508500000000, 0.0120015900000000 ] - [ 0.0124598000000000, -0.0019855300000000, -0.0025743600000000 ] - [ 0.0124598000000000, 0.0019855300000000, -0.0025743600000000 ] - [ 0.0144644900000000, 0.0000000000000000, -0.0013787300000000 ] - [ -0.0095136000000000, 0.0018413900000000, 0.0128807900000000 ] - [ -0.0095136000000000, -0.0018413900000000, 0.0128807900000000 ] - [ -0.0074505200000000, 0.0000000000000000, 0.0120088200000000 ] - [ 0.0080626100000000, 0.0000000000000000, 0.0009036600000000 ] - [ 0.0148644800000000, -0.0025444100000000, -0.0003497800000000 ] - [ 0.0148644800000000, 0.0025444100000000, -0.0003497800000000 ] - [ 0.0036520100000000, -0.0002984400000000, 0.0031883000000000 ] - [ 0.0036520100000000, 0.0002984400000000, 0.0031883000000000 ] - [ 0.0018589100000000, 0.0000000000000000, 0.0013985300000000 ] - [ 0.0034026100000000, 0.0018586700000000, 0.0013205100000000 ] - [ 0.0034026100000000, -0.0018586700000000, 0.0013205100000000 ] - [ 0.0013103900000000, 0.0000000000000000, 0.0000108700000000 ] - [ 0.0052243000000000, 0.0003836300000000, -0.0032273700000000 ] - [ 0.0052243000000000, -0.0003836300000000, -0.0032273700000000 ] - [ 0.0007221400000000, 0.0000000000000000, -0.0002079000000000 ] - [ 0.0024954300000000, 0.0000000000000000, -0.0022878600000000 ] - [ 0.0015650500000000, 0.0013377300000000, -0.0004824000000000 ] - [ 0.0015650500000000, -0.0013377300000000, -0.0004824000000000 ] - [ -0.0011391300000000, 0.0000000000000000, 0.0018248500000000 ] - [ -0.0002153300000000, 0.0018252100000000, 0.0007476400000000 ] - [ -0.0002153300000000, -0.0018252100000000, 0.0007476400000000 ] - [ 0.0002374800000000, -0.0010000500000000, 0.0028615100000000 ] - [ 0.0002374800000000, 0.0010000500000000, 0.0028615100000000 ] - [ 0.0006539400000000, 0.0000000000000000, 0.0024492700000000 ] - [ 0.0010756200000000, -0.0015156100000000, -0.0039683700000000 ] - [ 0.0010756200000000, 0.0015156100000000, -0.0039683700000000 ] - [ 0.0020792100000000, 0.0000000000000000, -0.0041852000000000 ] - [ 0.0001579700000000, 0.0000000000000000, -0.0024602100000000 ] - [ 0.0008245000000000, 0.0003499700000000, -0.0019540500000000 ] - [ 0.0008245000000000, -0.0003499700000000, -0.0019540500000000 ] - [ -0.0016374000000000, 0.0000000000000000, 0.0016477100000000 ] - [ -0.0008024500000000, 0.0002368200000000, 0.0006912600000000 ] - [ -0.0008024500000000, -0.0002368200000000, 0.0006912600000000 ] - [ -0.0028806600000000, 0.0000000000000000, -0.0032405400000000 ] - [ -0.0009115400000000, 0.0002313800000000, -0.0029069800000000 ] - [ -0.0009115400000000, -0.0002313800000000, -0.0029069800000000 ] - [ 0.0102811400000000, 0.0019445500000000, 0.0066108000000000 ] - [ 0.0102811400000000, -0.0019445500000000, 0.0066108000000000 ] - [ 0.0044916600000000, 0.0000000000000000, 0.0023277700000000 ] - [ -0.0022237200000000, 0.0000000000000000, -0.0014340300000000 ] - [ -0.0015929100000000, -0.0000640500000000, -0.0007199000000000 ] - [ -0.0015929100000000, 0.0000640500000000, -0.0007199000000000 ] - [ -0.0018442800000000, 0.0000000000000000, 0.0002392600000000 ] - [ -0.0009563000000000, -0.0002284100000000, 0.0004892300000000 ] - [ -0.0009563000000000, 0.0002284100000000, 0.0004892300000000 ] - [ -0.0047792500000000, 0.0000000000000000, 0.0032743100000000 ] - [ -0.0029763500000000, -0.0001947400000000, 0.0017982900000000 ] - [ -0.0029763500000000, 0.0001947400000000, 0.0017982900000000 ] - [ -0.0010839700000000, 0.0002915200000000, -0.0011701400000000 ] - [ -0.0010839700000000, -0.0002915200000000, -0.0011701400000000 ] - [ -0.0005106800000000, 0.0000000000000000, -0.0009000800000000 ] - [ -0.0013029600000000, 0.0006463400000000, -0.0006116500000000 ] - [ -0.0013029600000000, -0.0006463400000000, -0.0006116500000000 ] - [ -0.0001113200000000, 0.0000000000000000, 0.0000192700000000 ] - [ -0.0009111200000000, 0.0000000000000000, 0.0012631400000000 ] - [ -0.0007046500000000, -0.0006849300000000, 0.0014550200000000 ] - [ -0.0007046500000000, 0.0006849300000000, 0.0014550200000000 ] - [ -0.0015710500000000, 0.0000000000000000, -0.0055798500000000 ] - [ 0.0008469700000000, -0.0022155300000000, -0.0049300100000000 ] - [ 0.0008469700000000, 0.0022155300000000, -0.0049300100000000 ] - [ 0.0011413200000000, 0.0005315900000000, -0.0000401900000000 ] - [ 0.0011413200000000, -0.0005315900000000, -0.0000401900000000 ] - [ 0.0015554900000000, 0.0000000000000000, -0.0008896400000000 ] - [ -0.0000856100000000, 0.0006558300000000, -0.0030770500000000 ] - [ -0.0000856100000000, -0.0006558300000000, -0.0030770500000000 ] - [ 0.0004419000000000, 0.0000000000000000, -0.0006499700000000 ] - [ 0.0038652100000000, -0.0047592000000000, -0.0015395100000000 ] - [ 0.0038652100000000, 0.0047592000000000, -0.0015395100000000 ] - [ 0.0026191100000000, 0.0000000000000000, -0.0020729200000000 ] - [ -0.0049664200000000, 0.0000000000000000, -0.0016456100000000 ] - [ -0.0029356100000000, 0.0001438200000000, -0.0008029200000000 ] - [ -0.0029356100000000, -0.0001438200000000, -0.0008029200000000 ]- atom: 1 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0528470700000000, 0.0000000000000000, 0.0040302300000000 ] - [ 0.0050595900000000, -0.0001566800000000, 0.0003214100000000 ] - [ 0.0050595900000000, 0.0001566800000000, 0.0003214100000000 ] - [ -0.0018115700000000, -0.0003273100000000, 0.0000462000000000 ] - [ -0.0018115700000000, 0.0003273100000000, 0.0000462000000000 ] - [ -0.0011951800000000, 0.0000000000000000, 0.0002629100000000 ] - [ -0.0035218600000000, -0.0000598500000000, -0.0000884900000000 ] - [ -0.0035218600000000, 0.0000598500000000, -0.0000884900000000 ] - [ -0.0026391000000000, 0.0000000000000000, -0.0000307000000000 ] - [ 0.0036873500000000, 0.0000000000000000, 0.0021568800000000 ] - [ 0.0031230700000000, -0.0003839100000000, 0.0012678500000000 ] - [ 0.0031230700000000, 0.0003839100000000, 0.0012678500000000 ] - [ 0.0121002400000000, -0.0036273000000000, -0.0051025800000000 ] - [ 0.0121002400000000, 0.0036273000000000, -0.0051025800000000 ] - [ 0.0027828700000000, 0.0000000000000000, 0.0001078900000000 ] - [ -0.0020477300000000, -0.0029565800000000, 0.0065124200000000 ] - [ -0.0020477300000000, 0.0029565800000000, 0.0065124200000000 ] - [ 0.0010719400000000, 0.0000000000000000, -0.0005925900000000 ] - [ -0.0178280900000000, -0.0123888700000000, -0.0155791200000000 ] - [ -0.0178280900000000, 0.0123888700000000, -0.0155791200000000 ] - [ -0.0031820700000000, 0.0000000000000000, -0.0145910900000000 ] - [ -0.0018629000000000, 0.0000000000000000, -0.0005263800000000 ] - [ -0.0010862700000000, 0.0010621700000000, -0.0001383000000000 ] - [ -0.0010862700000000, -0.0010621700000000, -0.0001383000000000 ] - [ -0.0041373000000000, 0.0000000000000000, 0.0048916100000000 ] - [ -0.0009512200000000, 0.0013088400000000, 0.0019229100000000 ] - [ -0.0009512200000000, -0.0013088400000000, 0.0019229100000000 ] - [ -0.0142995800000000, 0.0000000000000000, 0.0032215200000000 ] - [ -0.0101036800000000, 0.0018492300000000, 0.0065968600000000 ] - [ -0.0101036800000000, -0.0018492300000000, 0.0065968600000000 ] - [ -0.0057274100000000, 0.0000000000000000, -0.0013858900000000 ] - [ -0.0041652500000000, -0.0003848200000000, -0.0016320000000000 ] - [ -0.0041652500000000, 0.0003848200000000, -0.0016320000000000 ] - [ -0.0038921200000000, 0.0000000000000000, -0.0040096300000000 ] - [ -0.0026653700000000, -0.0008332400000000, -0.0025111300000000 ] - [ -0.0026653700000000, 0.0008332400000000, -0.0025111300000000 ] - [ -0.0118666200000000, 0.0000000000000000, -0.0135480900000000 ] - [ -0.0072303600000000, -0.0018598800000000, -0.0135982200000000 ] - [ -0.0072303600000000, 0.0018598800000000, -0.0135982200000000 ] - [ -0.0032808100000000, 0.0005312300000000, -0.0018402600000000 ] - [ -0.0032808100000000, -0.0005312300000000, -0.0018402600000000 ] - [ -0.0014859200000000, 0.0000000000000000, -0.0010155400000000 ] - [ -0.0075194100000000, 0.0044440300000000, -0.0056038100000000 ] - [ -0.0075194100000000, -0.0044440300000000, -0.0056038100000000 ] - [ 0.0021167100000000, 0.0000000000000000, 0.0009215300000000 ] - [ -0.0137070900000000, 0.0103009900000000, 0.0168050600000000 ] - [ -0.0137070900000000, -0.0103009900000000, 0.0168050600000000 ] - [ -0.0048935500000000, 0.0000000000000000, 0.0096068400000000 ] - [ 0.0011623400000000, 0.0000000000000000, 0.0123408800000000 ] - [ -0.0064373700000000, -0.0020577000000000, 0.0120934200000000 ] - [ -0.0064373700000000, 0.0020577000000000, 0.0120934200000000 ] - [ 0.0176254500000000, 0.0019944300000000, 0.0007668000000000 ] - [ 0.0176254500000000, -0.0019944300000000, 0.0007668000000000 ] - [ 0.0156135200000000, 0.0000000000000000, -0.0004365100000000 ] - [ -0.0054060600000000, -0.0018224700000000, 0.0112221800000000 ] - [ -0.0054060600000000, 0.0018224700000000, 0.0112221800000000 ] - [ -0.0074680800000000, 0.0000000000000000, 0.0120844600000000 ] - [ 0.0220770300000000, 0.0000000000000000, -0.0027136100000000 ] - [ 0.0152233500000000, 0.0025407700000000, -0.0014596700000000 ] - [ 0.0152233500000000, -0.0025407700000000, -0.0014596700000000 ] - [ -0.0033092100000000, 0.0002932600000000, -0.0022584100000000 ] - [ -0.0033092100000000, -0.0002932600000000, -0.0022584100000000 ] - [ -0.0015188700000000, 0.0000000000000000, -0.0004748900000000 ] - [ -0.0030150300000000, -0.0020170300000000, -0.0002925400000000 ] - [ -0.0030150300000000, 0.0020170300000000, -0.0002925400000000 ] - [ -0.0007977200000000, 0.0000000000000000, 0.0009126300000000 ] - [ -0.0070399600000000, -0.0005169000000000, 0.0039567800000000 ] - [ -0.0070399600000000, 0.0005169000000000, 0.0039567800000000 ] - [ -0.0023919300000000, 0.0000000000000000, 0.0010041600000000 ] - [ -0.0017372700000000, 0.0000000000000000, 0.0012028800000000 ] - [ -0.0007746200000000, -0.0013259500000000, -0.0005716300000000 ] - [ -0.0007746200000000, 0.0013259500000000, -0.0005716300000000 ] - [ 0.0015893900000000, 0.0000000000000000, -0.0011435300000000 ] - [ 0.0006621600000000, -0.0018142100000000, -0.0000528200000000 ] - [ 0.0006621600000000, 0.0018142100000000, -0.0000528200000000 ] - [ -0.0000170600000000, 0.0009970500000000, 0.0011083700000000 ] - [ -0.0000170600000000, -0.0009970500000000, 0.0011083700000000 ] - [ -0.0004235300000000, 0.0000000000000000, 0.0015219600000000 ] - [ 0.0028011000000000, 0.0015268900000000, -0.0049161800000000 ] - [ 0.0028011000000000, -0.0015268900000000, -0.0049161800000000 ] - [ 0.0018003700000000, 0.0000000000000000, -0.0046934200000000 ] - [ 0.0026382200000000, 0.0000000000000000, -0.0007454700000000 ] - [ 0.0019732100000000, -0.0003496300000000, -0.0012580000000000 ] - [ 0.0019732100000000, 0.0003496300000000, -0.0012580000000000 ] - [ 0.0015679600000000, 0.0000000000000000, -0.0014850900000000 ] - [ 0.0007353100000000, -0.0002369800000000, -0.0005156500000000 ] - [ 0.0007353100000000, 0.0002369800000000, -0.0005156500000000 ] - [ 0.0046516800000000, 0.0000000000000000, -0.0016767200000000 ] - [ 0.0026827600000000, -0.0002318400000000, -0.0020149200000000 ] - [ 0.0026827600000000, 0.0002318400000000, -0.0020149200000000 ] - [ -0.0086842500000000, -0.0019614400000000, -0.0051249100000000 ] - [ -0.0086842500000000, 0.0019614400000000, -0.0051249100000000 ] - [ -0.0029367900000000, 0.0000000000000000, -0.0008345600000000 ] - [ 0.0025537100000000, 0.0000000000000000, 0.0023476700000000 ] - [ 0.0019258300000000, 0.0000634800000000, 0.0016395600000000 ] - [ 0.0019258300000000, -0.0000634800000000, 0.0016395600000000 ] - [ 0.0023531100000000, 0.0000000000000000, 0.0006833100000000 ] - [ 0.0014696600000000, 0.0002269500000000, 0.0004349500000000 ] - [ 0.0014696600000000, -0.0002269500000000, 0.0004349500000000 ] - [ 0.0030939700000000, 0.0000000000000000, -0.0024644900000000 ] - [ 0.0013055400000000, 0.0001939200000000, -0.0010013400000000 ] - [ 0.0013055400000000, -0.0001939200000000, -0.0010013400000000 ] - [ 0.0018736800000000, -0.0002887000000000, 0.0001165600000000 ] - [ 0.0018736800000000, 0.0002887000000000, 0.0001165600000000 ] - [ 0.0013012200000000, 0.0000000000000000, -0.0001530300000000 ] - [ 0.0017571400000000, -0.0006424100000000, 0.0013033500000000 ] - [ 0.0017571400000000, 0.0006424100000000, 0.0013033500000000 ] - [ 0.0005668900000000, 0.0000000000000000, 0.0006743300000000 ] - [ 0.0011427100000000, 0.0000000000000000, 0.0027058300000000 ] - [ 0.0009359600000000, 0.0006824100000000, 0.0025146300000000 ] - [ 0.0009359600000000, -0.0006824100000000, 0.0025146300000000 ] - [ 0.0054180400000000, 0.0000000000000000, -0.0033112600000000 ] - [ 0.0030350800000000, 0.0022106900000000, -0.0039474000000000 ] - [ 0.0030350800000000, -0.0022106900000000, -0.0039474000000000 ] - [ 0.0016703000000000, -0.0005277300000000, -0.0031732500000000 ] - [ 0.0016703000000000, 0.0005277300000000, -0.0031732500000000 ] - [ 0.0012517200000000, 0.0000000000000000, -0.0023231400000000 ] - [ 0.0000310800000000, -0.0006548800000000, 0.0032466800000000 ] - [ 0.0000310800000000, 0.0006548800000000, 0.0032466800000000 ] - [ -0.0004993200000000, 0.0000000000000000, 0.0008271600000000 ] - [ -0.0018591100000000, 0.0044623900000000, -0.0033023500000000 ] - [ -0.0018591100000000, -0.0044623900000000, -0.0033023500000000 ] - [ -0.0008323200000000, 0.0000000000000000, -0.0028451900000000 ] - [ 0.0065009900000000, 0.0000000000000000, 0.0031333300000000 ] - [ 0.0044702200000000, -0.0001444100000000, 0.0022884100000000 ] - [ 0.0044702200000000, 0.0001444100000000, 0.0022884100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003147800000000, -0.0785422600000000, 0.0000053600000000 ] - [ -0.0005205700000000, 0.0147890400000000, -0.0004011200000000 ] - [ -0.0002655200000000, 0.0146156500000000, 0.0005701700000000 ] - [ 0.0010573600000000, -0.0003908100000000, 0.0007536400000000 ] - [ 0.0003760000000000, -0.0003949100000000, 0.0005378100000000 ] - [ 0.0007158400000000, 0.0007991000000000, 0.0006454100000000 ] - [ -0.0004506000000000, -0.0003499700000000, 0.0001078200000000 ] - [ -0.0003333500000000, -0.0003544000000000, 0.0000676200000000 ] - [ -0.0003925000000000, 0.0007148700000000, 0.0000876700000000 ] - [ 0.0007130600000000, -0.0043067700000000, 0.0006452200000000 ] - [ 0.0016959300000000, 0.0021044300000000, 0.0006820100000000 ] - [ -0.0002587800000000, 0.0021058800000000, 0.0006109200000000 ] - [ 0.0032045300000000, 0.0010577900000000, 0.0142184900000000 ] - [ -0.0044210600000000, 0.0010274400000000, -0.0162982300000000 ] - [ -0.0006011300000000, 0.0052460600000000, -0.0010021800000000 ] - [ 0.0064120100000000, -0.0011993200000000, -0.0109799600000000 ] - [ -0.0075880300000000, -0.0012246100000000, 0.0086222700000000 ] - [ -0.0005848500000000, 0.0035335200000000, -0.0011924500000000 ] - [ 0.0131987500000000, 0.0017567100000000, -0.0145891400000000 ] - [ -0.0225325600000000, 0.0017283600000000, -0.0136709400000000 ] - [ -0.0046338700000000, 0.0031346300000000, -0.0141305300000000 ] - [ -0.0008335600000000, -0.0039825900000000, -0.0005859300000000 ] - [ -0.0023311300000000, 0.0019950000000000, -0.0008619300000000 ] - [ 0.0006454800000000, 0.0020002000000000, -0.0003237200000000 ] - [ 0.0008674100000000, -0.0029455900000000, 0.0015324300000000 ] - [ 0.0000966900000000, 0.0015340800000000, 0.0012756000000000 ] - [ 0.0016264000000000, 0.0015358700000000, 0.0018133300000000 ] - [ -0.0074199300000000, -0.0034592200000000, 0.0080505200000000 ] - [ -0.0080283700000000, 0.0017262400000000, 0.0079085500000000 ] - [ -0.0068264100000000, 0.0017303100000000, 0.0081760800000000 ] - [ -0.0005984100000000, -0.0011729800000000, -0.0009910800000000 ] - [ -0.0005763800000000, 0.0005775500000000, -0.0012038400000000 ] - [ -0.0006247500000000, 0.0005801100000000, -0.0007873900000000 ] - [ -0.0005790600000000, -0.0018572000000000, -0.0012000900000000 ] - [ -0.0001842400000000, 0.0009255100000000, -0.0007077600000000 ] - [ -0.0009711200000000, 0.0009286300000000, -0.0016877900000000 ] - [ -0.0046369100000000, -0.0034294100000000, -0.0141329800000000 ] - [ -0.0039073700000000, 0.0017441900000000, -0.0144111900000000 ] - [ -0.0053351300000000, 0.0017479900000000, -0.0138450900000000 ] - [ -0.0030355700000000, -0.0006198800000000, -0.0014348300000000 ] - [ 0.0013535400000000, -0.0006238700000000, 0.0002502600000000 ] - [ -0.0008387000000000, 0.0012261800000000, -0.0005915800000000 ] - [ -0.0099955100000000, -0.0007944100000000, -0.0052435500000000 ] - [ 0.0117487200000000, -0.0008186700000000, 0.0083529000000000 ] - [ 0.0008701300000000, 0.0027587900000000, 0.0015494600000000 ] - [ -0.0203352800000000, 0.0002895700000000, 0.0124521400000000 ] - [ 0.0055324500000000, 0.0002542100000000, 0.0036071800000000 ] - [ -0.0074187500000000, 0.0038057500000000, 0.0080403500000000 ] - [ -0.0074902100000000, 0.0062017800000000, 0.0120482800000000 ] - [ -0.0059382700000000, -0.0021770200000000, 0.0122563600000000 ] - [ -0.0089699300000000, -0.0021803900000000, 0.0118420500000000 ] - [ 0.0125209100000000, 0.0009948700000000, -0.0019147800000000 ] - [ 0.0175708300000000, 0.0010076400000000, 0.0001047800000000 ] - [ 0.0150436500000000, -0.0019022100000000, -0.0009055400000000 ] - [ -0.0046832500000000, 0.0008358500000000, 0.0111498900000000 ] - [ -0.0102412300000000, 0.0008390700000000, 0.0129527500000000 ] - [ -0.0074627000000000, -0.0017260100000000, 0.0120479100000000 ] - [ 0.0150735400000000, 0.0065737300000000, -0.0009075400000000 ] - [ 0.0136829000000000, -0.0024543700000000, -0.0009418200000000 ] - [ 0.0163921600000000, -0.0024699700000000, -0.0008694700000000 ] - [ 0.0011729100000000, 0.0005728000000000, 0.0015160700000000 ] - [ -0.0008391800000000, 0.0005813500000000, -0.0005987100000000 ] - [ 0.0001674800000000, -0.0012467300000000, 0.0004598300000000 ] - [ -0.0021282000000000, 0.0059375700000000, 0.0021984200000000 ] - [ 0.0024206900000000, 0.0062566200000000, -0.0010683700000000 ] - [ 0.0002677700000000, -0.0020999100000000, 0.0004536900000000 ] - [ -0.0017972600000000, 0.0028145300000000, 0.0002498500000000 ] - [ -0.0000351500000000, 0.0030212500000000, 0.0004051400000000 ] - [ -0.0008265500000000, -0.0018691000000000, 0.0004020300000000 ] - [ 0.0003862500000000, 0.0090189500000000, -0.0005466700000000 ] - [ 0.0010248700000000, -0.0039789900000000, 0.0004699600000000 ] - [ -0.0002299400000000, -0.0039890100000000, -0.0015172200000000 ] - [ 0.0002269100000000, 0.0061358100000000, 0.0003473700000000 ] - [ 0.0010211700000000, -0.0029670200000000, 0.0001568400000000 ] - [ -0.0005640400000000, -0.0029742000000000, 0.0005367700000000 ] - [ -0.0019005300000000, 0.0010907000000000, 0.0017273000000000 ] - [ 0.0021335200000000, 0.0011011200000000, 0.0022414700000000 ] - [ 0.0001175400000000, -0.0020586700000000, 0.0019851100000000 ] - [ -0.0002190200000000, 0.0007640900000000, -0.0044700300000000 ] - [ 0.0041078000000000, 0.0007713700000000, -0.0044053000000000 ] - [ 0.0019426700000000, -0.0016326400000000, -0.0044375800000000 ] - [ 0.0014018600000000, 0.0009801700000000, -0.0016107000000000 ] - [ 0.0021051800000000, -0.0004713800000000, -0.0018496300000000 ] - [ 0.0007029900000000, -0.0004729100000000, -0.0013689000000000 ] - [ -0.0000342000000000, 0.0007446000000000, 0.0000906400000000 ] - [ 0.0004681500000000, -0.0003609400000000, 0.0001504800000000 ] - [ -0.0005285700000000, -0.0003622400000000, 0.0000280500000000 ] - [ 0.0008818500000000, 0.0005426700000000, -0.0024578500000000 ] - [ 0.0013867200000000, -0.0003288400000000, -0.0022329100000000 ] - [ 0.0003918300000000, -0.0003301200000000, -0.0026844300000000 ] - [ 0.0034147000000000, -0.0014129600000000, -0.0034619900000000 ] - [ -0.0018776100000000, -0.0013439600000000, 0.0049314800000000 ] - [ 0.0007680900000000, -0.0014770900000000, 0.0007465600000000 ] - [ 0.0001681000000000, 0.0004499400000000, 0.0004606300000000 ] - [ -0.0000025300000000, -0.0002233700000000, 0.0002231900000000 ] - [ 0.0003379900000000, -0.0002247000000000, 0.0006976300000000 ] - [ 0.0002586100000000, 0.0005931000000000, 0.0004633400000000 ] - [ 0.0000350400000000, -0.0003165100000000, 0.0003705400000000 ] - [ 0.0004791700000000, -0.0003176200000000, 0.0005540700000000 ] - [ -0.0008324500000000, 0.0005317800000000, 0.0003962700000000 ] - [ -0.0012462700000000, -0.0002635100000000, 0.0007284900000000 ] - [ -0.0004217400000000, -0.0002646500000000, 0.0000662400000000 ] - [ 0.0009249000000000, 0.0004291100000000, -0.0002425200000000 ] - [ -0.0001349800000000, 0.0004329900000000, -0.0008117000000000 ] - [ 0.0003949200000000, -0.0008591500000000, -0.0005270100000000 ] - [ 0.0016777000000000, 0.0005522200000000, 0.0009731000000000 ] - [ -0.0012238000000000, 0.0005572600000000, -0.0002796400000000 ] - [ 0.0002258800000000, -0.0010327600000000, 0.0003466400000000 ] - [ 0.0001148900000000, 0.0015670100000000, 0.0019848700000000 ] - [ -0.0000285900000000, -0.0007852200000000, 0.0018847700000000 ] - [ 0.0002598800000000, -0.0007880200000000, 0.0020852400000000 ] - [ 0.0019454100000000, 0.0045551400000000, -0.0044369400000000 ] - [ 0.0012248500000000, -0.0021575700000000, -0.0045019500000000 ] - [ 0.0026549100000000, -0.0021650300000000, -0.0043734300000000 ] - [ 0.0026718300000000, 0.0004266500000000, -0.0023587100000000 ] - [ 0.0001328500000000, 0.0004303000000000, -0.0008611100000000 ] - [ 0.0014012800000000, -0.0007699900000000, -0.0016075500000000 ] - [ 0.0011217200000000, 0.0002729200000000, 0.0025433900000000 ] - [ -0.0011857600000000, 0.0002795800000000, -0.0023672200000000 ] - [ -0.0000325200000000, -0.0008260700000000, 0.0000879900000000 ] - [ 0.0024067400000000, 0.0077777800000000, -0.0028113000000000 ] - [ -0.0002774600000000, 0.0081281100000000, -0.0019923800000000 ] - [ 0.0008733800000000, -0.0020409100000000, -0.0024635100000000 ] - [ 0.0007658200000000, 0.0005831000000000, 0.0007417800000000 ] - [ 0.0010095600000000, -0.0002686300000000, 0.0008655700000000 ] - [ 0.0005314400000000, -0.0002699400000000, 0.0006216800000000 ]- atom: 1 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0037856500000000, 0.0000000000000000, -0.0348856900000000 ] - [ 0.0002005000000000, 0.0004418400000000, -0.0029568000000000 ] - [ 0.0002005000000000, -0.0004418400000000, -0.0029568000000000 ] - [ 0.0008504900000000, 0.0000728500000000, 0.0006630800000000 ] - [ 0.0008504900000000, -0.0000728500000000, 0.0006630800000000 ] - [ 0.0006932600000000, 0.0000000000000000, 0.0006256000000000 ] - [ -0.0006837000000000, -0.0000284200000000, 0.0000369400000000 ] - [ -0.0006837000000000, 0.0000284200000000, 0.0000369400000000 ] - [ -0.0006094800000000, 0.0000000000000000, 0.0000729700000000 ] - [ -0.0005365400000000, 0.0000000000000000, 0.0075382200000000 ] - [ 0.0005276300000000, -0.0001106900000000, 0.0019420400000000 ] - [ 0.0005276300000000, 0.0001106900000000, 0.0019420400000000 ] - [ 0.0044810900000000, 0.0121039900000000, 0.0134705200000000 ] - [ 0.0044810900000000, -0.0121039900000000, 0.0134705200000000 ] - [ -0.0005463100000000, 0.0000000000000000, -0.0010380600000000 ] - [ -0.0058528100000000, -0.0036388600000000, 0.0097130100000000 ] - [ -0.0058528100000000, 0.0036388600000000, 0.0097130100000000 ] - [ -0.0001103900000000, 0.0000000000000000, -0.0005912300000000 ] - [ -0.0048363600000000, -0.0016013300000000, -0.0218857500000000 ] - [ -0.0048363600000000, 0.0016013300000000, -0.0218857500000000 ] - [ -0.0043011000000000, 0.0000000000000000, -0.0146669500000000 ] - [ 0.0027032200000000, 0.0000000000000000, 0.0054473200000000 ] - [ -0.0003188800000000, -0.0004150500000000, 0.0008331000000000 ] - [ -0.0003188800000000, 0.0004150500000000, 0.0008331000000000 ] - [ -0.0023011100000000, 0.0000000000000000, 0.0014747500000000 ] - [ 0.0000057100000000, 0.0005941100000000, 0.0013969400000000 ] - [ 0.0000057100000000, -0.0005941100000000, 0.0013969400000000 ] - [ -0.0073772800000000, 0.0000000000000000, 0.0066381500000000 ] - [ -0.0074532000000000, 0.0000371800000000, 0.0076284600000000 ] - [ -0.0074532000000000, -0.0000371800000000, 0.0076284600000000 ] - [ -0.0010283100000000, 0.0000000000000000, -0.0005605000000000 ] - [ -0.0008540100000000, 0.0000451900000000, -0.0008944200000000 ] - [ -0.0008540100000000, -0.0000451900000000, -0.0008944200000000 ] - [ 0.0000802800000000, 0.0000000000000000, -0.0009725200000000 ] - [ -0.0004609900000000, 0.0001448300000000, -0.0013052300000000 ] - [ -0.0004609900000000, -0.0001448300000000, -0.0013052300000000 ] - [ -0.0062493300000000, 0.0000000000000000, -0.0156830100000000 ] - [ -0.0051535400000000, -0.0001490300000000, -0.0144510900000000 ] - [ -0.0051535400000000, 0.0001490300000000, -0.0144510900000000 ] - [ -0.0005814200000000, -0.0001271600000000, 0.0009298800000000 ] - [ -0.0005814200000000, 0.0001271600000000, 0.0009298800000000 ] - [ -0.0010820900000000, 0.0000000000000000, -0.0004638900000000 ] - [ 0.0051166600000000, -0.0018442800000000, 0.0015897500000000 ] - [ 0.0051166600000000, 0.0018442800000000, 0.0015897500000000 ] - [ 0.0010233600000000, 0.0000000000000000, 0.0012552900000000 ] - [ -0.0145623100000000, 0.0049952500000000, 0.0046761100000000 ] - [ -0.0145623100000000, -0.0049952500000000, 0.0046761100000000 ] - [ -0.0073802300000000, 0.0000000000000000, 0.0079746900000000 ] - [ -0.0062347400000000, 0.0000000000000000, 0.0143201400000000 ] - [ -0.0072972900000000, -0.0001589300000000, 0.0126467600000000 ] - [ -0.0072972900000000, 0.0001589300000000, 0.0126467600000000 ] - [ 0.0151974200000000, 0.0002287100000000, -0.0002983400000000 ] - [ 0.0151974200000000, -0.0002287100000000, -0.0002983400000000 ] - [ 0.0150984000000000, 0.0000000000000000, -0.0006684900000000 ] - [ -0.0074266100000000, -0.0004223600000000, 0.0135382500000000 ] - [ -0.0074266100000000, 0.0004223600000000, 0.0135382500000000 ] - [ -0.0073851900000000, 0.0000000000000000, 0.0124072300000000 ] - [ 0.0194434100000000, 0.0000000000000000, 0.0000961800000000 ] - [ 0.0155630300000000, 0.0008178100000000, -0.0004932600000000 ] - [ 0.0155630300000000, -0.0008178100000000, -0.0004932600000000 ] - [ -0.0006150000000000, 0.0003258000000000, -0.0053516100000000 ] - [ -0.0006150000000000, -0.0003258000000000, -0.0053516100000000 ] - [ -0.0001205500000000, 0.0000000000000000, -0.0003880300000000 ] - [ 0.0012227300000000, -0.0034543100000000, 0.0029982700000000 ] - [ 0.0012227300000000, 0.0034543100000000, 0.0029982700000000 ] - [ 0.0001276400000000, 0.0000000000000000, 0.0007172600000000 ] - [ -0.0022806500000000, 0.0013414700000000, 0.0062268800000000 ] - [ -0.0022806500000000, -0.0013414700000000, 0.0062268800000000 ] - [ -0.0012017000000000, 0.0000000000000000, 0.0011442400000000 ] - [ -0.0038585900000000, 0.0000000000000000, -0.0081672400000000 ] - [ -0.0003236400000000, 0.0021528000000000, -0.0016162400000000 ] - [ -0.0003236400000000, -0.0021528000000000, -0.0016162400000000 ] - [ 0.0036789500000000, 0.0000000000000000, -0.0023966100000000 ] - [ 0.0011269200000000, -0.0016497900000000, -0.0003508100000000 ] - [ 0.0011269200000000, 0.0016497900000000, -0.0003508100000000 ] - [ -0.0003502100000000, -0.0007860900000000, -0.0003130600000000 ] - [ -0.0003502100000000, 0.0007860900000000, -0.0003130600000000 ] - [ -0.0000291100000000, 0.0000000000000000, 0.0014438300000000 ] - [ 0.0031082300000000, 0.0004042500000000, -0.0038371100000000 ] - [ 0.0031082300000000, -0.0004042500000000, -0.0038371100000000 ] - [ 0.0019995800000000, 0.0000000000000000, -0.0043208000000000 ] - [ 0.0005657200000000, 0.0000000000000000, -0.0014475800000000 ] - [ 0.0012464400000000, 0.0000433400000000, -0.0015408300000000 ] - [ 0.0012464400000000, -0.0000433400000000, -0.0015408300000000 ] - [ 0.0000007800000000, 0.0000000000000000, -0.0017042700000000 ] - [ 0.0000109200000000, 0.0000204800000000, -0.0004383200000000 ] - [ 0.0000109200000000, -0.0000204800000000, -0.0004383200000000 ] - [ 0.0015843800000000, 0.0000000000000000, -0.0019372600000000 ] - [ 0.0011374300000000, -0.0000224100000000, -0.0022260500000000 ] - [ 0.0011374300000000, 0.0000224100000000, -0.0022260500000000 ] - [ 0.0021273500000000, -0.0036886300000000, -0.0010913400000000 ] - [ 0.0021273500000000, 0.0036886300000000, -0.0010913400000000 ] - [ 0.0007394500000000, 0.0000000000000000, 0.0008554600000000 ] - [ 0.0000946000000000, 0.0000000000000000, 0.0002685400000000 ] - [ 0.0001904600000000, -0.0000061300000000, 0.0004658500000000 ] - [ 0.0001904600000000, 0.0000061300000000, 0.0004658500000000 ] - [ 0.0004378500000000, 0.0000000000000000, 0.0010037100000000 ] - [ 0.0003662400000000, 0.0000172900000000, 0.0006824600000000 ] - [ 0.0003662400000000, -0.0000172900000000, 0.0006824600000000 ] - [ -0.0002011400000000, 0.0000000000000000, -0.0002469000000000 ] - [ -0.0005506600000000, 0.0000026400000000, 0.0001708100000000 ] - [ -0.0005506600000000, -0.0000026400000000, 0.0001708100000000 ] - [ 0.0003057500000000, 0.0000062500000000, -0.0006320200000000 ] - [ 0.0003057500000000, -0.0000062500000000, -0.0006320200000000 ] - [ 0.0004570600000000, 0.0000000000000000, -0.0005266900000000 ] - [ -0.0000108200000000, 0.0001145000000000, 0.0002880600000000 ] - [ -0.0000108200000000, -0.0001145000000000, 0.0002880600000000 ] - [ 0.0002513100000000, 0.0000000000000000, 0.0003503600000000 ] - [ 0.0000370100000000, 0.0000000000000000, 0.0017827700000000 ] - [ 0.0000996800000000, -0.0001652400000000, 0.0019179400000000 ] - [ 0.0000996800000000, 0.0001652400000000, 0.0019179400000000 ] - [ 0.0000537700000000, 0.0000000000000000, -0.0040254600000000 ] - [ 0.0016444700000000, -0.0003769400000000, -0.0042133700000000 ] - [ 0.0016444700000000, 0.0003769400000000, -0.0042133700000000 ] - [ 0.0025367800000000, -0.0000666700000000, -0.0024911700000000 ] - [ 0.0025367800000000, 0.0000666700000000, -0.0024911700000000 ] - [ 0.0015723300000000, 0.0000000000000000, -0.0018378800000000 ] - [ -0.0014572300000000, 0.0006513100000000, -0.0011650000000000 ] - [ -0.0014572300000000, -0.0006513100000000, -0.0011650000000000 ] - [ 0.0000387400000000, 0.0000000000000000, 0.0000358000000000 ] - [ -0.0000072600000000, -0.0011586200000000, 0.0010347500000000 ] - [ -0.0000072600000000, 0.0011586200000000, 0.0010347500000000 ] - [ 0.0007531500000000, 0.0000000000000000, -0.0022845800000000 ] - [ 0.0012770500000000, 0.0000000000000000, 0.0010110000000000 ] - [ 0.0010387800000000, -0.0000492400000000, 0.0008770200000000 ] - [ 0.0010387800000000, 0.0000492400000000, 0.0008770200000000 ]- atom: 1 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0042909300000000, 0.0000000000000000, 0.0353021400000000 ] - [ -0.0009728600000000, -0.0004812600000000, 0.0031380800000000 ] - [ -0.0009728600000000, 0.0004812600000000, 0.0031380800000000 ] - [ 0.0005760000000000, -0.0000745700000000, 0.0006291000000000 ] - [ 0.0005760000000000, 0.0000745700000000, 0.0006291000000000 ] - [ 0.0007356500000000, 0.0000000000000000, 0.0006653600000000 ] - [ -0.0001052300000000, 0.0000288900000000, 0.0001390200000000 ] - [ -0.0001052300000000, -0.0000288900000000, 0.0001390200000000 ] - [ -0.0001783500000000, 0.0000000000000000, 0.0001032700000000 ] - [ 0.0020169600000000, 0.0000000000000000, -0.0062561300000000 ] - [ 0.0009155900000000, 0.0001181300000000, -0.0006510200000000 ] - [ 0.0009155900000000, -0.0001181300000000, -0.0006510200000000 ] - [ -0.0057545100000000, -0.0122828600000000, -0.0155806400000000 ] - [ -0.0057545100000000, 0.0122828600000000, -0.0155806400000000 ] - [ -0.0006518700000000, 0.0000000000000000, -0.0009519200000000 ] - [ 0.0046517700000000, 0.0035898000000000, -0.0121128800000000 ] - [ 0.0046517700000000, -0.0035898000000000, -0.0121128800000000 ] - [ -0.0010531800000000, 0.0000000000000000, -0.0018106300000000 ] - [ -0.0043805700000000, 0.0016357100000000, -0.0063808300000000 ] - [ -0.0043805700000000, -0.0016357100000000, -0.0063808300000000 ] - [ -0.0049492900000000, 0.0000000000000000, -0.0135942900000000 ] - [ -0.0044371200000000, 0.0000000000000000, -0.0066429800000000 ] - [ -0.0013685700000000, 0.0004237500000000, -0.0020203100000000 ] - [ -0.0013685700000000, -0.0004237500000000, -0.0020203100000000 ] - [ 0.0040189800000000, 0.0000000000000000, 0.0015784300000000 ] - [ 0.0017242900000000, -0.0005887400000000, 0.0016899700000000 ] - [ 0.0017242900000000, 0.0005887400000000, 0.0016899700000000 ] - [ -0.0074788200000000, 0.0000000000000000, 0.0094609600000000 ] - [ -0.0074017700000000, -0.0000342400000000, 0.0084586600000000 ] - [ -0.0074017700000000, 0.0000342400000000, 0.0084586600000000 ] - [ -0.0001772900000000, 0.0000000000000000, -0.0014325000000000 ] - [ -0.0003545500000000, -0.0000454000000000, -0.0011040100000000 ] - [ -0.0003545500000000, 0.0000454000000000, -0.0011040100000000 ] - [ -0.0012509700000000, 0.0000000000000000, -0.0014302100000000 ] - [ -0.0007062200000000, -0.0001474100000000, -0.0010953400000000 ] - [ -0.0007062200000000, 0.0001474100000000, -0.0010953400000000 ] - [ -0.0030130900000000, 0.0000000000000000, -0.0125684000000000 ] - [ -0.0040945600000000, 0.0001451500000000, -0.0137980800000000 ] - [ -0.0040945600000000, -0.0001451500000000, -0.0137980800000000 ] - [ -0.0010947200000000, 0.0001264200000000, -0.0021196900000000 ] - [ -0.0010947200000000, -0.0001264200000000, -0.0021196900000000 ] - [ -0.0005989200000000, 0.0000000000000000, -0.0007242400000000 ] - [ -0.0034294800000000, 0.0018493400000000, 0.0014455600000000 ] - [ -0.0034294800000000, -0.0018493400000000, 0.0014455600000000 ] - [ 0.0007072600000000, 0.0000000000000000, 0.0018344000000000 ] - [ -0.0002678100000000, -0.0050095300000000, 0.0114764000000000 ] - [ -0.0002678100000000, 0.0050095300000000, 0.0114764000000000 ] - [ -0.0074636700000000, 0.0000000000000000, 0.0081174800000000 ] - [ -0.0087140500000000, 0.0000000000000000, 0.0097853100000000 ] - [ -0.0076236400000000, 0.0001566700000000, 0.0114516400000000 ] - [ -0.0076236400000000, -0.0001566700000000, 0.0114516400000000 ] - [ 0.0148918000000000, -0.0002324200000000, -0.0015142900000000 ] - [ 0.0148918000000000, 0.0002324200000000, -0.0015142900000000 ] - [ 0.0149857300000000, 0.0000000000000000, -0.0011451000000000 ] - [ -0.0074845300000000, 0.0004260400000000, 0.0105485900000000 ] - [ -0.0074845300000000, -0.0004260400000000, 0.0105485900000000 ] - [ -0.0075372900000000, 0.0000000000000000, 0.0116845700000000 ] - [ 0.0106672700000000, 0.0000000000000000, -0.0019405700000000 ] - [ 0.0145190700000000, -0.0008083900000000, -0.0013252300000000 ] - [ 0.0145190700000000, 0.0008083900000000, -0.0013252300000000 ] - [ 0.0009628500000000, -0.0003097800000000, 0.0062745800000000 ] - [ 0.0009628500000000, 0.0003097800000000, 0.0062745800000000 ] - [ 0.0004557800000000, 0.0000000000000000, 0.0013112300000000 ] - [ -0.0008654100000000, 0.0032170800000000, -0.0019219100000000 ] - [ -0.0008654100000000, -0.0032170800000000, -0.0019219100000000 ] - [ 0.0003837000000000, 0.0000000000000000, 0.0002125900000000 ] - [ 0.0005989900000000, -0.0013882600000000, -0.0054801100000000 ] - [ 0.0005989900000000, 0.0013882600000000, -0.0054801100000000 ] - [ -0.0004644600000000, 0.0000000000000000, -0.0003572500000000 ] - [ 0.0046758700000000, 0.0000000000000000, 0.0071047500000000 ] - [ 0.0011191500000000, -0.0021680600000000, 0.0005627800000000 ] - [ 0.0011191500000000, 0.0021680600000000, 0.0005627800000000 ] - [ -0.0031825200000000, 0.0000000000000000, 0.0030763200000000 ] - [ -0.0006716300000000, 0.0016468700000000, 0.0010485700000000 ] - [ -0.0006716300000000, -0.0016468700000000, 0.0010485700000000 ] - [ 0.0005887000000000, 0.0007987900000000, 0.0042893400000000 ] - [ 0.0005887000000000, -0.0007987900000000, 0.0042893400000000 ] - [ 0.0002604900000000, 0.0000000000000000, 0.0025276100000000 ] - [ 0.0007782400000000, -0.0004006000000000, -0.0050341400000000 ] - [ 0.0007782400000000, 0.0004006000000000, -0.0050341400000000 ] - [ 0.0018819800000000, 0.0000000000000000, -0.0045531200000000 ] - [ 0.0022611700000000, 0.0000000000000000, -0.0017855300000000 ] - [ 0.0015638000000000, -0.0000441800000000, -0.0016789900000000 ] - [ 0.0015638000000000, 0.0000441800000000, -0.0016789900000000 ] - [ -0.0000505900000000, 0.0000000000000000, 0.0018982400000000 ] - [ -0.0000705700000000, -0.0000216000000000, 0.0006201000000000 ] - [ -0.0000705700000000, 0.0000216000000000, 0.0006201000000000 ] - [ 0.0001935500000000, 0.0000000000000000, -0.0029709200000000 ] - [ 0.0006419600000000, 0.0000225700000000, -0.0026896500000000 ] - [ 0.0006419600000000, -0.0000225700000000, -0.0026896500000000 ] - [ -0.0005804800000000, 0.0036484600000000, 0.0024875400000000 ] - [ -0.0005804800000000, -0.0036484600000000, 0.0024875400000000 ] - [ 0.0007934700000000, 0.0000000000000000, 0.0006266000000000 ] - [ 0.0002466700000000, 0.0000000000000000, 0.0006567100000000 ] - [ 0.0001498000000000, 0.0000063000000000, 0.0004593100000000 ] - [ 0.0001498000000000, -0.0000063000000000, 0.0004593100000000 ] - [ 0.0000794000000000, 0.0000000000000000, -0.0000813100000000 ] - [ 0.0001513200000000, -0.0000167300000000, 0.0002416200000000 ] - [ 0.0001513200000000, 0.0000167300000000, 0.0002416200000000 ] - [ -0.0014636400000000, 0.0000000000000000, 0.0010402000000000 ] - [ -0.0011120900000000, -0.0000021100000000, 0.0006198900000000 ] - [ -0.0011120900000000, 0.0000021100000000, 0.0006198900000000 ] - [ 0.0004856600000000, -0.0000069400000000, -0.0004209000000000 ] - [ 0.0004856600000000, 0.0000069400000000, -0.0004209000000000 ] - [ 0.0003349900000000, 0.0000000000000000, -0.0005260400000000 ] - [ 0.0004711500000000, -0.0001160100000000, 0.0004130500000000 ] - [ 0.0004711500000000, 0.0001160100000000, 0.0004130500000000 ] - [ 0.0002040000000000, 0.0000000000000000, 0.0003457500000000 ] - [ 0.0001921100000000, 0.0000000000000000, 0.0021895600000000 ] - [ 0.0001314900000000, 0.0001646500000000, 0.0020539800000000 ] - [ 0.0001314900000000, -0.0001646500000000, 0.0020539800000000 ] - [ 0.0038351500000000, 0.0000000000000000, -0.0048470800000000 ] - [ 0.0022436200000000, 0.0003876000000000, -0.0046606800000000 ] - [ 0.0022436200000000, -0.0003876000000000, -0.0046606800000000 ] - [ 0.0002640000000000, 0.0000685100000000, -0.0007344500000000 ] - [ 0.0002640000000000, -0.0000685100000000, -0.0007344500000000 ] - [ 0.0012299900000000, 0.0000000000000000, -0.0013789800000000 ] - [ 0.0013783600000000, -0.0006440500000000, 0.0013585800000000 ] - [ 0.0013783600000000, 0.0006440500000000, 0.0013585800000000 ] - [ -0.0001031400000000, 0.0000000000000000, 0.0001474800000000 ] - [ 0.0018300300000000, 0.0011501600000000, -0.0059514200000000 ] - [ 0.0018300300000000, -0.0011501600000000, -0.0059514200000000 ] - [ 0.0010224700000000, 0.0000000000000000, -0.0026363500000000 ] - [ 0.0002660200000000, 0.0000000000000000, 0.0004769600000000 ] - [ 0.0005068100000000, 0.0000492300000000, 0.0006120700000000 ] - [ 0.0005068100000000, -0.0000492300000000, 0.0006120700000000 ]- atom: 4 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0021382100000000, 0.0003425500000000, 0.0006075300000000 ] - [ 0.0015216000000000, 0.0000000000000000, 0.0003544300000000 ] - [ 0.0021382100000000, -0.0003425500000000, 0.0006075300000000 ] - [ -0.0577229700000000, 0.0000000000000000, -0.0040430100000000 ] - [ -0.0052573900000000, -0.0001705100000000, 0.0002025000000000 ] - [ -0.0052573900000000, 0.0001705100000000, 0.0002025000000000 ] - [ -0.0033641700000000, 0.0000000000000000, -0.0016208200000000 ] - [ -0.0028002700000000, -0.0009787500000000, -0.0004651800000000 ] - [ -0.0028002700000000, 0.0009787500000000, -0.0004651800000000 ] - [ 0.0038187200000000, -0.0000235900000000, 0.0008586100000000 ] - [ 0.0028811500000000, 0.0000000000000000, 0.0008554000000000 ] - [ 0.0038187200000000, 0.0000235900000000, 0.0008586100000000 ] - [ 0.0084514700000000, 0.0000000000000000, 0.0033308900000000 ] - [ 0.0031835100000000, 0.0017225900000000, 0.0004989300000000 ] - [ 0.0031835100000000, -0.0017225900000000, 0.0004989300000000 ] - [ 0.0036118400000000, 0.0000000000000000, -0.0044891500000000 ] - [ 0.0013175900000000, 0.0013483300000000, -0.0014757600000000 ] - [ 0.0013175900000000, -0.0013483300000000, -0.0014757600000000 ] - [ -0.0030313300000000, 0.0000000000000000, -0.0134810900000000 ] - [ -0.0038977400000000, 0.0011501900000000, -0.0143914900000000 ] - [ -0.0038977400000000, -0.0011501900000000, -0.0143914900000000 ] - [ 0.0164563200000000, 0.0158119500000000, -0.0023925600000000 ] - [ -0.0019670600000000, 0.0000000000000000, -0.0001284500000000 ] - [ 0.0164563200000000, -0.0158119500000000, -0.0023925600000000 ] - [ 0.0022337900000000, 0.0023891900000000, -0.0062631200000000 ] - [ -0.0006004400000000, 0.0000000000000000, 0.0008577300000000 ] - [ 0.0022337900000000, -0.0023891900000000, -0.0062631200000000 ] - [ -0.0171912200000000, 0.0036181100000000, 0.0115733500000000 ] - [ -0.0102562900000000, 0.0000000000000000, 0.0069763900000000 ] - [ -0.0171912200000000, -0.0036181100000000, 0.0115733500000000 ] - [ 0.0085490700000000, -0.0135884900000000, -0.0110134700000000 ] - [ -0.0033637000000000, 0.0000000000000000, -0.0024823200000000 ] - [ 0.0085490700000000, 0.0135884900000000, -0.0110134700000000 ] - [ 0.0067423100000000, -0.0046939900000000, 0.0073870400000000 ] - [ -0.0017904200000000, 0.0000000000000000, -0.0010904300000000 ] - [ 0.0067423100000000, 0.0046939900000000, 0.0073870400000000 ] - [ -0.0016567300000000, -0.0006509200000000, -0.0136190800000000 ] - [ -0.0044218000000000, 0.0000000000000000, -0.0137830800000000 ] - [ -0.0016567300000000, 0.0006509200000000, -0.0136190800000000 ] - [ 0.0083423600000000, 0.0000000000000000, 0.0003145800000000 ] - [ 0.0016073200000000, -0.0017715600000000, -0.0011058600000000 ] - [ 0.0016073200000000, 0.0017715600000000, -0.0011058600000000 ] - [ 0.0038973100000000, 0.0000000000000000, 0.0050710500000000 ] - [ 0.0027541500000000, -0.0009796400000000, 0.0028013900000000 ] - [ 0.0027541500000000, 0.0009796400000000, 0.0028013900000000 ] - [ -0.0032083400000000, 0.0000000000000000, 0.0090362100000000 ] - [ -0.0045974600000000, -0.0005832500000000, 0.0090601000000000 ] - [ -0.0045974600000000, 0.0005832500000000, 0.0090601000000000 ] - [ -0.0077404400000000, -0.0011441500000000, 0.0131541100000000 ] - [ -0.0071580700000000, 0.0000000000000000, 0.0123508400000000 ] - [ -0.0077404400000000, 0.0011441500000000, 0.0131541100000000 ] - [ 0.0177236500000000, 0.0000000000000000, -0.0028153500000000 ] - [ 0.0164627000000000, -0.0012230500000000, -0.0009961700000000 ] - [ 0.0164627000000000, 0.0012230500000000, -0.0009961700000000 ] - [ -0.0085486500000000, 0.0000000000000000, 0.0111073200000000 ] - [ -0.0082489700000000, 0.0007313400000000, 0.0115595800000000 ] - [ -0.0082489700000000, -0.0007313400000000, 0.0115595800000000 ] - [ 0.0132266500000000, 0.0003836700000000, -0.0016444500000000 ] - [ 0.0140816400000000, 0.0000000000000000, -0.0013311000000000 ] - [ 0.0132266500000000, -0.0003836700000000, -0.0016444500000000 ] - [ -0.0031138100000000, 0.0000000000000000, -0.0000945900000000 ] - [ -0.0015544100000000, -0.0002429400000000, -0.0001761600000000 ] - [ -0.0015544100000000, 0.0002429400000000, -0.0001761600000000 ] - [ -0.0012455300000000, 0.0000000000000000, 0.0021761700000000 ] - [ -0.0006067900000000, -0.0002384800000000, 0.0011690100000000 ] - [ -0.0006067900000000, 0.0002384800000000, 0.0011690100000000 ] - [ -0.0026834000000000, 0.0000000000000000, 0.0000216600000000 ] - [ -0.0018539900000000, -0.0003799200000000, 0.0004958100000000 ] - [ -0.0018539900000000, 0.0003799200000000, 0.0004958100000000 ] - [ -0.0024698600000000, -0.0016642400000000, -0.0020211500000000 ] - [ -0.0003705800000000, 0.0000000000000000, -0.0009154700000000 ] - [ -0.0024698600000000, 0.0016642400000000, -0.0020211500000000 ] - [ -0.0012182500000000, -0.0012989000000000, 0.0017401100000000 ] - [ 0.0002099300000000, 0.0000000000000000, 0.0005214800000000 ] - [ -0.0012182500000000, 0.0012989000000000, 0.0017401100000000 ] - [ -0.0093247700000000, 0.0000000000000000, 0.0019034600000000 ] - [ -0.0014589700000000, -0.0033042200000000, 0.0018579900000000 ] - [ -0.0014589700000000, 0.0033042200000000, 0.0018579900000000 ] - [ 0.0008259600000000, 0.0000000000000000, -0.0028273700000000 ] - [ 0.0014189400000000, -0.0014180400000000, -0.0040058000000000 ] - [ 0.0014189400000000, 0.0014180400000000, -0.0040058000000000 ] - [ 0.0058548200000000, 0.0009229300000000, -0.0022953200000000 ] - [ 0.0027319000000000, 0.0000000000000000, -0.0017696400000000 ] - [ 0.0058548200000000, -0.0009229300000000, -0.0022953200000000 ] - [ 0.0015218900000000, -0.0013541600000000, 0.0032396800000000 ] - [ 0.0010610800000000, 0.0000000000000000, 0.0000626400000000 ] - [ 0.0015218900000000, 0.0013541600000000, 0.0032396800000000 ] - [ 0.0043636700000000, -0.0001735500000000, -0.0002970700000000 ] - [ 0.0028366200000000, 0.0000000000000000, -0.0018031100000000 ] - [ 0.0043636700000000, 0.0001735500000000, -0.0002970700000000 ] - [ -0.0052680600000000, 0.0000000000000000, -0.0016450300000000 ] - [ -0.0029298800000000, -0.0001168800000000, -0.0007919200000000 ] - [ -0.0029298800000000, 0.0001168800000000, -0.0007919200000000 ] - [ 0.0038097900000000, -0.0040304400000000, 0.0007002400000000 ] - [ 0.0017962600000000, 0.0000000000000000, 0.0011402400000000 ] - [ 0.0038097900000000, 0.0040304400000000, 0.0007002400000000 ] - [ 0.0010123600000000, 0.0007195100000000, -0.0031931300000000 ] - [ 0.0007533600000000, 0.0000000000000000, -0.0001576100000000 ] - [ 0.0010123600000000, -0.0007195100000000, -0.0031931300000000 ] - [ -0.0026046000000000, 0.0009522100000000, 0.0034673400000000 ] - [ -0.0005372300000000, 0.0000000000000000, 0.0007478900000000 ] - [ -0.0026046000000000, -0.0009522100000000, 0.0034673400000000 ] - [ -0.0065904600000000, 0.0000000000000000, 0.0010135900000000 ] - [ -0.0000827400000000, 0.0030025100000000, -0.0002370400000000 ] - [ -0.0000827400000000, -0.0030025100000000, -0.0002370400000000 ] - [ -0.0038753100000000, 0.0000000000000000, -0.0011955700000000 ] - [ -0.0010301100000000, 0.0024968100000000, 0.0001250600000000 ] - [ -0.0010301100000000, -0.0024968100000000, 0.0001250600000000 ] - [ -0.0017484000000000, 0.0018257800000000, 0.0020553700000000 ] - [ 0.0001848400000000, 0.0000000000000000, 0.0022141200000000 ] - [ -0.0017484000000000, -0.0018257800000000, 0.0020553700000000 ] - [ 0.0003941500000000, 0.0007681300000000, -0.0055156900000000 ] - [ 0.0017795900000000, 0.0000000000000000, -0.0047024500000000 ] - [ 0.0003941500000000, -0.0007681300000000, -0.0055156900000000 ] - [ -0.0021126600000000, 0.0000000000000000, 0.0001233500000000 ] - [ -0.0001588200000000, 0.0002195200000000, -0.0010153900000000 ] - [ -0.0001588200000000, -0.0002195200000000, -0.0010153900000000 ] - [ -0.0027898500000000, 0.0000000000000000, -0.0012010300000000 ] - [ -0.0012882400000000, 0.0002275800000000, -0.0000826300000000 ] - [ -0.0012882400000000, -0.0002275800000000, -0.0000826300000000 ] - [ -0.0017497100000000, 0.0000000000000000, -0.0041703600000000 ] - [ -0.0009748700000000, 0.0000805800000000, -0.0033725200000000 ] - [ -0.0009748700000000, -0.0000805800000000, -0.0033725200000000 ] - [ 0.0085113200000000, 0.0020312300000000, 0.0054891600000000 ] - [ 0.0043898700000000, 0.0000000000000000, 0.0022236800000000 ] - [ 0.0085113200000000, -0.0020312300000000, 0.0054891600000000 ]- atom: 4 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0029263200000000, -0.0003394400000000, -0.0004289500000000 ] - [ -0.0023088000000000, 0.0000000000000000, -0.0001765300000000 ] - [ -0.0029263200000000, 0.0003394400000000, -0.0004289500000000 ] - [ 0.0592320600000000, 0.0000000000000000, 0.0052829900000000 ] - [ 0.0066952600000000, 0.0001170100000000, 0.0010872600000000 ] - [ 0.0066952600000000, -0.0001170100000000, 0.0010872600000000 ] - [ 0.0025994900000000, 0.0000000000000000, 0.0018158900000000 ] - [ 0.0020239000000000, 0.0009763000000000, 0.0006426300000000 ] - [ 0.0020239000000000, -0.0009763000000000, 0.0006426300000000 ] - [ -0.0023886800000000, 0.0000271500000000, 0.0004309600000000 ] - [ -0.0014505100000000, 0.0000000000000000, 0.0004344500000000 ] - [ -0.0023886800000000, -0.0000271500000000, 0.0004309600000000 ] - [ -0.0096285200000000, 0.0000000000000000, -0.0053163100000000 ] - [ -0.0043994700000000, -0.0017166600000000, -0.0025019900000000 ] - [ -0.0043994700000000, 0.0017166600000000, -0.0025019900000000 ] - [ -0.0047615600000000, 0.0000000000000000, 0.0020603200000000 ] - [ -0.0024920300000000, -0.0013460500000000, -0.0009217900000000 ] - [ -0.0024920300000000, 0.0013460500000000, -0.0009217900000000 ] - [ -0.0062456300000000, 0.0000000000000000, -0.0147941000000000 ] - [ -0.0053587000000000, -0.0011559800000000, -0.0138713200000000 ] - [ -0.0053587000000000, 0.0011559800000000, -0.0138713200000000 ] - [ -0.0179959200000000, -0.0155834800000000, 0.0011851800000000 ] - [ 0.0002814300000000, 0.0000000000000000, -0.0010564200000000 ] - [ -0.0179959200000000, 0.0155834800000000, 0.0011851800000000 ] - [ -0.0005163500000000, -0.0023835500000000, 0.0093616300000000 ] - [ 0.0023349900000000, 0.0000000000000000, 0.0022332100000000 ] - [ -0.0005163500000000, 0.0023835500000000, 0.0093616300000000 ] - [ 0.0023042100000000, -0.0036560300000000, 0.0044779400000000 ] - [ -0.0045905900000000, 0.0000000000000000, 0.0091135400000000 ] - [ 0.0023042100000000, 0.0036560300000000, 0.0044779400000000 ] - [ -0.0098172200000000, 0.0137555600000000, 0.0091097400000000 ] - [ 0.0021654400000000, 0.0000000000000000, 0.0004782300000000 ] - [ -0.0098172200000000, -0.0137555600000000, 0.0091097400000000 ] - [ -0.0079278300000000, 0.0047361800000000, -0.0098062100000000 ] - [ 0.0006217800000000, 0.0000000000000000, -0.0012977500000000 ] - [ -0.0079278300000000, -0.0047361800000000, -0.0098062100000000 ] - [ -0.0075799800000000, 0.0006552000000000, -0.0146313300000000 ] - [ -0.0048109200000000, 0.0000000000000000, -0.0144674300000000 ] - [ -0.0075799800000000, -0.0006552000000000, -0.0146313300000000 ] - [ -0.0100794400000000, 0.0000000000000000, -0.0015001900000000 ] - [ -0.0032841700000000, 0.0017795200000000, -0.0000769300000000 ] - [ -0.0032841700000000, -0.0017795200000000, -0.0000769300000000 ] - [ -0.0021743400000000, 0.0000000000000000, -0.0019953300000000 ] - [ -0.0010223000000000, 0.0009822600000000, 0.0002917400000000 ] - [ -0.0010223000000000, -0.0009822600000000, 0.0002917400000000 ] - [ -0.0116501500000000, 0.0000000000000000, 0.0070486000000000 ] - [ -0.0102620800000000, 0.0005863000000000, 0.0070217900000000 ] - [ -0.0102620800000000, -0.0005863000000000, 0.0070217900000000 ] - [ -0.0071682900000000, 0.0011459900000000, 0.0109457100000000 ] - [ -0.0077632400000000, 0.0000000000000000, 0.0117441500000000 ] - [ -0.0071682900000000, -0.0011459900000000, 0.0109457100000000 ] - [ 0.0124024500000000, 0.0000000000000000, 0.0010557500000000 ] - [ 0.0136227000000000, 0.0012363900000000, -0.0008178300000000 ] - [ 0.0136227000000000, -0.0012363900000000, -0.0008178300000000 ] - [ -0.0063737400000000, 0.0000000000000000, 0.0129933400000000 ] - [ -0.0066711600000000, -0.0007344700000000, 0.0125386800000000 ] - [ -0.0066711600000000, 0.0007344700000000, 0.0125386800000000 ] - [ 0.0168598600000000, -0.0003883500000000, -0.0001666200000000 ] - [ 0.0160040800000000, 0.0000000000000000, -0.0004800900000000 ] - [ 0.0168598600000000, 0.0003883500000000, -0.0001666200000000 ] - [ 0.0034475100000000, 0.0000000000000000, 0.0010205000000000 ] - [ 0.0018933900000000, 0.0002416300000000, 0.0011006500000000 ] - [ 0.0018933900000000, -0.0002416300000000, 0.0011006500000000 ] - [ 0.0017623100000000, 0.0000000000000000, -0.0012363100000000 ] - [ 0.0011243000000000, 0.0002385500000000, -0.0002416300000000 ] - [ 0.0011243000000000, -0.0002385500000000, -0.0002416300000000 ] - [ 0.0010217200000000, 0.0000000000000000, 0.0007596500000000 ] - [ 0.0001942000000000, 0.0003794400000000, 0.0002931600000000 ] - [ 0.0001942000000000, -0.0003794400000000, 0.0002931600000000 ] - [ 0.0032611900000000, 0.0016540300000000, 0.0009661700000000 ] - [ 0.0011652200000000, 0.0000000000000000, -0.0001365600000000 ] - [ 0.0032611900000000, -0.0016540300000000, 0.0009661700000000 ] - [ 0.0016781200000000, 0.0012891000000000, -0.0010391500000000 ] - [ 0.0002469600000000, 0.0000000000000000, 0.0001740500000000 ] - [ 0.0016781200000000, -0.0012891000000000, -0.0010391500000000 ] - [ 0.0095602000000000, 0.0000000000000000, 0.0020734600000000 ] - [ 0.0016938600000000, 0.0032970700000000, 0.0021139200000000 ] - [ 0.0016938600000000, -0.0032970700000000, 0.0021139200000000 ] - [ 0.0030591600000000, 0.0000000000000000, -0.0060356100000000 ] - [ 0.0024677300000000, 0.0014224800000000, -0.0048701800000000 ] - [ 0.0024677300000000, -0.0014224800000000, -0.0048701800000000 ] - [ -0.0028974300000000, -0.0007621800000000, -0.0008508800000000 ] - [ 0.0000745700000000, 0.0000000000000000, -0.0014462500000000 ] - [ -0.0028974300000000, 0.0007621800000000, -0.0008508800000000 ] - [ -0.0014625800000000, 0.0014635000000000, -0.0031129200000000 ] - [ -0.0011203000000000, 0.0000000000000000, 0.0001178700000000 ] - [ -0.0014625800000000, -0.0014635000000000, -0.0031129200000000 ] - [ -0.0025881700000000, 0.0001767200000000, -0.0046222700000000 ] - [ -0.0010623800000000, 0.0000000000000000, -0.0031176000000000 ] - [ -0.0025881700000000, -0.0001767200000000, -0.0046222700000000 ] - [ 0.0068058600000000, 0.0000000000000000, 0.0031297900000000 ] - [ 0.0044733500000000, 0.0001158800000000, 0.0022795400000000 ] - [ 0.0044733500000000, -0.0001158800000000, 0.0022795400000000 ] - [ -0.0037072900000000, 0.0043263600000000, 0.0001354000000000 ] - [ -0.0014676400000000, 0.0000000000000000, -0.0002217600000000 ] - [ -0.0037072900000000, -0.0043263600000000, 0.0001354000000000 ] - [ -0.0005042000000000, -0.0007192300000000, 0.0041257400000000 ] - [ -0.0002420200000000, 0.0000000000000000, 0.0010844600000000 ] - [ -0.0005042000000000, 0.0007192300000000, 0.0041257400000000 ] - [ 0.0009329600000000, -0.0009583200000000, -0.0026764000000000 ] - [ -0.0011337400000000, 0.0000000000000000, 0.0000485900000000 ] - [ 0.0009329600000000, 0.0009583200000000, -0.0026764000000000 ] - [ 0.0072726300000000, 0.0000000000000000, -0.0020538400000000 ] - [ 0.0008693800000000, -0.0030079800000000, -0.0008187400000000 ] - [ 0.0008693800000000, 0.0030079800000000, -0.0008187400000000 ] - [ 0.0043680900000000, 0.0000000000000000, 0.0019106300000000 ] - [ 0.0014829900000000, -0.0025001600000000, 0.0005689000000000 ] - [ 0.0014829900000000, 0.0025001600000000, 0.0005689000000000 ] - [ 0.0019826500000000, -0.0018418600000000, 0.0019135500000000 ] - [ 0.0000441000000000, 0.0000000000000000, 0.0017557500000000 ] - [ 0.0019826500000000, 0.0018418600000000, 0.0019135500000000 ] - [ 0.0034894800000000, -0.0007725200000000, -0.0033579100000000 ] - [ 0.0021019800000000, 0.0000000000000000, -0.0041743300000000 ] - [ 0.0034894800000000, 0.0007725200000000, -0.0033579100000000 ] - [ 0.0049295600000000, 0.0000000000000000, -0.0033487700000000 ] - [ 0.0029668600000000, -0.0002211100000000, -0.0022044000000000 ] - [ 0.0029668600000000, 0.0002211100000000, -0.0022044000000000 ] - [ 0.0027364400000000, 0.0000000000000000, 0.0013862500000000 ] - [ 0.0012273300000000, -0.0002289400000000, 0.0002620600000000 ] - [ 0.0012273300000000, 0.0002289400000000, 0.0002620600000000 ] - [ 0.0035313600000000, 0.0000000000000000, -0.0007416700000000 ] - [ 0.0027533500000000, -0.0000813700000000, -0.0015437300000000 ] - [ 0.0027533500000000, 0.0000813700000000, -0.0015437300000000 ] - [ -0.0070524200000000, -0.0019960800000000, -0.0039850700000000 ] - [ -0.0028548900000000, 0.0000000000000000, -0.0007369200000000 ] - [ -0.0070524200000000, 0.0019960800000000, -0.0039850700000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000664900000000, -0.0003946500000000, 0.0002111100000000 ] - [ -0.0003917300000000, 0.0007993500000000, 0.0000879000000000 ] - [ -0.0007182200000000, -0.0003911900000000, -0.0000356100000000 ] - [ 0.0007581600000000, -0.0746930500000000, 0.0005693500000000 ] - [ 0.0008592100000000, 0.0146660100000000, 0.0015671200000000 ] - [ 0.0005768200000000, 0.0144950400000000, -0.0002641100000000 ] - [ -0.0003872700000000, -0.0043069100000000, 0.0000883900000000 ] - [ -0.0007745000000000, 0.0021035700000000, 0.0001450400000000 ] - [ -0.0000097600000000, 0.0021068600000000, 0.0000284800000000 ] - [ 0.0007418900000000, -0.0003771800000000, 0.0006485900000000 ] - [ 0.0007165700000000, 0.0007639600000000, 0.0006456700000000 ] - [ 0.0006911400000000, -0.0003734900000000, 0.0006422800000000 ] - [ -0.0006102100000000, -0.0032889200000000, -0.0010052800000000 ] - [ 0.0006539700000000, 0.0016655700000000, -0.0005523900000000 ] - [ -0.0018527000000000, 0.0016714000000000, -0.0014379800000000 ] - [ -0.0005852500000000, -0.0031763900000000, -0.0011913200000000 ] - [ 0.0001825700000000, 0.0015815000000000, -0.0015872100000000 ] - [ -0.0013415700000000, 0.0015866400000000, -0.0008119300000000 ] - [ -0.0046337200000000, -0.0036811600000000, -0.0141373000000000 ] - [ -0.0041260500000000, 0.0018207200000000, -0.0141496900000000 ] - [ -0.0051255600000000, 0.0018276800000000, -0.0141108100000000 ] - [ 0.0196213600000000, 0.0027450200000000, -0.0024505700000000 ] - [ -0.0008295400000000, 0.0043106200000000, -0.0005936800000000 ] - [ -0.0211964600000000, 0.0027709800000000, 0.0012457200000000 ] - [ 0.0065726600000000, -0.0010315000000000, -0.0067428700000000 ] - [ 0.0008674500000000, 0.0028222700000000, 0.0015393900000000 ] - [ -0.0048395600000000, -0.0010153500000000, 0.0098221100000000 ] - [ -0.0031572500000000, 0.0001094300000000, 0.0222505700000000 ] - [ -0.0074225100000000, 0.0044182000000000, 0.0080503700000000 ] - [ -0.0116784600000000, 0.0001475500000000, -0.0060877900000000 ] - [ -0.0174843800000000, 0.0010569800000000, 0.0042645300000000 ] - [ -0.0006078300000000, 0.0043497800000000, -0.0009936200000000 ] - [ 0.0162053700000000, 0.0010970100000000, -0.0062316700000000 ] - [ -0.0104075900000000, -0.0008695200000000, -0.0102484900000000 ] - [ -0.0005891500000000, 0.0030853800000000, -0.0012049100000000 ] - [ 0.0092166500000000, -0.0008457400000000, 0.0078259600000000 ] - [ -0.0078097900000000, -0.0006634000000000, -0.0143467300000000 ] - [ -0.0046247300000000, 0.0013147300000000, -0.0141279200000000 ] - [ -0.0014350000000000, -0.0006602100000000, -0.0139124700000000 ] - [ -0.0008271800000000, -0.0032034700000000, -0.0005846200000000 ] - [ -0.0023747900000000, 0.0016140800000000, -0.0005310900000000 ] - [ 0.0006881400000000, 0.0016185700000000, -0.0006548800000000 ] - [ 0.0008614400000000, -0.0020816000000000, 0.0015504200000000 ] - [ 0.0004044700000000, 0.0010438700000000, 0.0007691600000000 ] - [ 0.0013156600000000, 0.0010469300000000, 0.0023197600000000 ] - [ -0.0074273500000000, -0.0015864300000000, 0.0080386700000000 ] - [ -0.0073459400000000, 0.0007958000000000, 0.0083063100000000 ] - [ -0.0075085700000000, 0.0007982300000000, 0.0077771500000000 ] - [ -0.0094799200000000, 0.0010408800000000, 0.0124986500000000 ] - [ -0.0074623800000000, -0.0020094300000000, 0.0120479800000000 ] - [ -0.0054409800000000, 0.0010323500000000, 0.0116005300000000 ] - [ 0.0150547400000000, 0.0082480800000000, -0.0008791900000000 ] - [ 0.0143952900000000, -0.0028307400000000, -0.0023575700000000 ] - [ 0.0156858200000000, -0.0028471800000000, 0.0005331000000000 ] - [ -0.0074596500000000, 0.0015838500000000, 0.0120481400000000 ] - [ -0.0072017700000000, -0.0008043100000000, 0.0122798200000000 ] - [ -0.0077160600000000, -0.0008091700000000, 0.0118185000000000 ] - [ 0.0158524900000000, 0.0005134200000000, -0.0005686500000000 ] - [ 0.0150456300000000, -0.0010364300000000, -0.0009043500000000 ] - [ 0.0142350500000000, 0.0005135900000000, -0.0012415100000000 ] - [ 0.0001719600000000, 0.0006550100000000, 0.0004601600000000 ] - [ -0.0002759200000000, -0.0003581800000000, 0.0003521800000000 ] - [ 0.0006106800000000, -0.0003595700000000, 0.0005691500000000 ] - [ 0.0002595300000000, 0.0008068200000000, 0.0004621000000000 ] - [ -0.0000704300000000, -0.0003616900000000, 0.0007206800000000 ] - [ 0.0005848900000000, -0.0003630900000000, 0.0002054000000000 ] - [ -0.0008316700000000, 0.0009985500000000, 0.0003977000000000 ] - [ -0.0013221300000000, -0.0004854500000000, 0.0004381000000000 ] - [ -0.0003453200000000, -0.0004870500000000, 0.0003562800000000 ] - [ -0.0019973000000000, 0.0008911000000000, -0.0015711300000000 ] - [ 0.0003938900000000, -0.0017178400000000, -0.0005278000000000 ] - [ 0.0027881500000000, 0.0008814800000000, 0.0005191500000000 ] - [ -0.0021991900000000, 0.0009054100000000, 0.0014016200000000 ] - [ 0.0002253100000000, -0.0016470500000000, 0.0003481300000000 ] - [ 0.0026531800000000, 0.0008994600000000, -0.0007066500000000 ] - [ 0.0001390300000000, 0.0079892200000000, 0.0019856500000000 ] - [ -0.0012947000000000, -0.0034514400000000, 0.0020169200000000 ] - [ 0.0015178900000000, -0.0034592800000000, 0.0019529500000000 ] - [ 0.0019423900000000, 0.0039766900000000, -0.0044384300000000 ] - [ 0.0014259800000000, -0.0020348600000000, -0.0039895100000000 ] - [ 0.0024562500000000, -0.0020421500000000, -0.0048863400000000 ] - [ 0.0009395700000000, 0.0034682200000000, -0.0010118900000000 ] - [ 0.0013947500000000, -0.0017495600000000, -0.0016119000000000 ] - [ 0.0020552900000000, 0.0032570000000000, -0.0020806100000000 ] - [ -0.0047999800000000, 0.0013733500000000, 0.0034269500000000 ] - [ -0.0000398700000000, -0.0017961100000000, 0.0000947500000000 ] - [ 0.0048623800000000, 0.0011982100000000, -0.0033264100000000 ] - [ 0.0008800100000000, 0.0004410900000000, -0.0017432600000000 ] - [ 0.0008876700000000, -0.0009976000000000, -0.0024586000000000 ] - [ 0.0008941100000000, 0.0004343500000000, -0.0031733900000000 ] - [ 0.0007745800000000, 0.0005813500000000, 0.0007447000000000 ] - [ 0.0002475200000000, -0.0002855000000000, 0.0005249200000000 ] - [ 0.0012898100000000, -0.0002866300000000, 0.0009603500000000 ] - [ 0.0004219200000000, 0.0078241200000000, 0.0009608800000000 ] - [ 0.0001814200000000, -0.0022628300000000, 0.0004650600000000 ] - [ -0.0004426400000000, 0.0074742700000000, -0.0001551300000000 ] - [ 0.0004708500000000, 0.0003196500000000, 0.0037637600000000 ] - [ 0.0002575300000000, -0.0009269300000000, 0.0004650900000000 ] - [ 0.0000452400000000, 0.0003118900000000, -0.0028324500000000 ] - [ 0.0022388300000000, 0.0004836300000000, -0.0024155200000000 ] - [ -0.0008324400000000, -0.0008850300000000, 0.0003959700000000 ] - [ -0.0039036000000000, 0.0004772700000000, 0.0032119800000000 ] - [ 0.0003674100000000, 0.0080687900000000, -0.0005217100000000 ] - [ 0.0017895700000000, -0.0031611200000000, -0.0006420700000000 ] - [ -0.0009889700000000, -0.0031686400000000, -0.0004144300000000 ] - [ 0.0002245500000000, 0.0054423700000000, 0.0003454100000000 ] - [ 0.0011667100000000, -0.0025950900000000, 0.0005855500000000 ] - [ -0.0007084400000000, -0.0026012900000000, 0.0001088500000000 ] - [ 0.0025507400000000, 0.0008397400000000, 0.0020971300000000 ] - [ 0.0001178500000000, -0.0016429600000000, 0.0019851100000000 ] - [ -0.0023166600000000, 0.0008316500000000, 0.0018708200000000 ] - [ 0.0036135700000000, 0.0005955100000000, -0.0036661600000000 ] - [ 0.0019428800000000, -0.0011355800000000, -0.0044376000000000 ] - [ 0.0002730400000000, 0.0005913500000000, -0.0052074600000000 ] - [ 0.0013996600000000, 0.0005332400000000, -0.0016062500000000 ] - [ 0.0019509600000000, -0.0002778500000000, -0.0019971700000000 ] - [ 0.0008590800000000, -0.0002783000000000, -0.0012236400000000 ] - [ -0.0000337000000000, 0.0005708600000000, 0.0000860700000000 ] - [ 0.0003570400000000, -0.0002848900000000, 0.0003462300000000 ] - [ -0.0004166100000000, -0.0002859000000000, -0.0001663000000000 ] - [ 0.0008878100000000, 0.0004502700000000, -0.0024595000000000 ] - [ 0.0011136000000000, -0.0002259100000000, -0.0021932500000000 ] - [ 0.0006635600000000, -0.0002267100000000, -0.0027222100000000 ] - [ 0.0040651400000000, -0.0001142600000000, -0.0021191300000000 ] - [ 0.0007734800000000, -0.0015747300000000, 0.0007392600000000 ] - [ -0.0025604100000000, -0.0002293200000000, 0.0036663500000000 ]- atom: 4 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0001713700000000, 0.0000565000000000, 0.0001174500000000 ] - [ -0.0002952300000000, 0.0000000000000000, 0.0000860400000000 ] - [ -0.0001713700000000, -0.0000565000000000, 0.0001174500000000 ] - [ 0.0047998300000000, 0.0000000000000000, -0.0327070500000000 ] - [ 0.0011681100000000, -0.0009052400000000, -0.0021710200000000 ] - [ 0.0011681100000000, 0.0009052400000000, -0.0021710200000000 ] - [ -0.0014954200000000, 0.0000000000000000, 0.0070190300000000 ] - [ -0.0006586700000000, 0.0001114700000000, 0.0013743200000000 ] - [ -0.0006586700000000, -0.0001114700000000, 0.0013743200000000 ] - [ 0.0004702800000000, 0.0000002800000000, 0.0006232300000000 ] - [ 0.0006055100000000, 0.0000000000000000, 0.0006416100000000 ] - [ 0.0004702800000000, -0.0000002800000000, 0.0006232300000000 ] - [ -0.0008919400000000, 0.0000000000000000, -0.0030733600000000 ] - [ -0.0006200700000000, -0.0002290000000000, -0.0015411200000000 ] - [ -0.0006200700000000, 0.0002290000000000, -0.0015411200000000 ] - [ -0.0025976200000000, 0.0000000000000000, -0.0003996600000000 ] - [ -0.0010975800000000, -0.0005067200000000, -0.0008709700000000 ] - [ -0.0010975800000000, 0.0005067200000000, -0.0008709700000000 ] - [ -0.0007856800000000, 0.0000000000000000, -0.0102796900000000 ] - [ -0.0038027600000000, 0.0004908300000000, -0.0135560200000000 ] - [ -0.0038027600000000, -0.0004908300000000, -0.0135560200000000 ] - [ -0.0049566600000000, -0.0034219700000000, -0.0105766900000000 ] - [ -0.0005470500000000, 0.0000000000000000, -0.0009578000000000 ] - [ -0.0049566600000000, 0.0034219700000000, -0.0105766900000000 ] - [ -0.0041005500000000, -0.0024930400000000, 0.0103661900000000 ] - [ 0.0007609300000000, 0.0000000000000000, 0.0025167500000000 ] - [ -0.0041005500000000, 0.0024930400000000, 0.0103661900000000 ] - [ -0.0020167500000000, 0.0107449600000000, 0.0190068600000000 ] - [ -0.0074700900000000, 0.0000000000000000, 0.0079212500000000 ] - [ -0.0020167500000000, -0.0107449600000000, 0.0190068600000000 ] - [ -0.0102540700000000, 0.0062534500000000, -0.0056992300000000 ] - [ -0.0006516800000000, 0.0000000000000000, -0.0011765100000000 ] - [ -0.0102540700000000, -0.0062534500000000, -0.0056992300000000 ] - [ 0.0039294400000000, -0.0024030300000000, 0.0003397000000000 ] - [ -0.0007121800000000, 0.0000000000000000, -0.0012927800000000 ] - [ 0.0039294400000000, 0.0024030300000000, 0.0003397000000000 ] - [ -0.0049786600000000, -0.0000266100000000, -0.0122966600000000 ] - [ -0.0048218400000000, 0.0000000000000000, -0.0138726600000000 ] - [ -0.0049786600000000, 0.0000266100000000, -0.0122966600000000 ] - [ -0.0024960300000000, 0.0000000000000000, -0.0036768500000000 ] - [ -0.0011647300000000, 0.0001794700000000, -0.0013266200000000 ] - [ -0.0011647300000000, -0.0001794700000000, -0.0013266200000000 ] - [ 0.0019939700000000, 0.0000000000000000, 0.0020970300000000 ] - [ 0.0012197100000000, -0.0002006600000000, 0.0016490600000000 ] - [ 0.0012197100000000, 0.0002006600000000, 0.0016490600000000 ] - [ -0.0077026500000000, 0.0000000000000000, 0.0083597800000000 ] - [ -0.0075362600000000, 0.0000119000000000, 0.0081503200000000 ] - [ -0.0075362600000000, -0.0000119000000000, 0.0081503200000000 ] - [ -0.0077478500000000, -0.0012281700000000, 0.0093361500000000 ] - [ -0.0074952500000000, 0.0000000000000000, 0.0114155900000000 ] - [ -0.0077478500000000, 0.0012281700000000, 0.0093361500000000 ] - [ 0.0110062600000000, 0.0000000000000000, -0.0047369500000000 ] - [ 0.0143342000000000, -0.0015359500000000, -0.0013047600000000 ] - [ 0.0143342000000000, 0.0015359500000000, -0.0013047600000000 ] - [ -0.0074281700000000, 0.0000000000000000, 0.0116732300000000 ] - [ -0.0074515300000000, 0.0000491500000000, 0.0118651300000000 ] - [ -0.0074515300000000, -0.0000491500000000, 0.0118651300000000 ] - [ 0.0150558300000000, -0.0000033300000000, -0.0010731600000000 ] - [ 0.0150669200000000, 0.0000000000000000, -0.0009656700000000 ] - [ 0.0150558300000000, 0.0000033300000000, -0.0010731600000000 ] - [ 0.0005960900000000, 0.0000000000000000, 0.0006825900000000 ] - [ 0.0002807500000000, 0.0000713200000000, 0.0005306100000000 ] - [ 0.0002807500000000, -0.0000713200000000, 0.0005306100000000 ] - [ 0.0001905700000000, 0.0000000000000000, -0.0009995700000000 ] - [ 0.0002384400000000, -0.0000295000000000, -0.0000439300000000 ] - [ 0.0002384400000000, 0.0000295000000000, -0.0000439300000000 ] - [ -0.0022850700000000, 0.0000000000000000, 0.0017983100000000 ] - [ -0.0012591800000000, -0.0000159400000000, 0.0008526000000000 ] - [ -0.0012591800000000, 0.0000159400000000, 0.0008526000000000 ] - [ 0.0010910700000000, 0.0002447500000000, 0.0000751900000000 ] - [ 0.0004522100000000, 0.0000000000000000, -0.0004029900000000 ] - [ 0.0010910700000000, -0.0002447500000000, 0.0000751900000000 ] - [ 0.0012829000000000, 0.0002930900000000, 0.0002961100000000 ] - [ 0.0002095500000000, 0.0000000000000000, 0.0002983900000000 ] - [ 0.0012829000000000, -0.0002930900000000, 0.0002961100000000 ] - [ 0.0023765700000000, 0.0000000000000000, 0.0041173600000000 ] - [ 0.0004972800000000, 0.0006563800000000, 0.0024103600000000 ] - [ 0.0004972800000000, -0.0006563800000000, 0.0024103600000000 ] - [ 0.0045498500000000, 0.0000000000000000, -0.0070173800000000 ] - [ 0.0025773300000000, 0.0008355700000000, -0.0052499400000000 ] - [ 0.0025773300000000, -0.0008355700000000, -0.0052499400000000 ] - [ -0.0007310800000000, 0.0020212100000000, 0.0050644400000000 ] - [ 0.0011312300000000, 0.0000000000000000, -0.0010274200000000 ] - [ -0.0007310800000000, -0.0020212100000000, 0.0050644400000000 ] - [ 0.0044726700000000, 0.0008942600000000, 0.0026209100000000 ] - [ -0.0000254400000000, 0.0000000000000000, -0.0000396100000000 ] - [ 0.0044726700000000, -0.0008942600000000, 0.0026209100000000 ] - [ 0.0010755500000000, 0.0002501700000000, -0.0058718000000000 ] - [ 0.0008253000000000, 0.0000000000000000, -0.0029152400000000 ] - [ 0.0010755500000000, -0.0002501700000000, -0.0058718000000000 ] - [ 0.0010694500000000, 0.0000000000000000, 0.0009551600000000 ] - [ 0.0008748100000000, 0.0000546200000000, 0.0008211200000000 ] - [ 0.0008748100000000, -0.0000546200000000, 0.0008211200000000 ] - [ -0.0013457700000000, -0.0006765600000000, 0.0046381100000000 ] - [ 0.0001090800000000, 0.0000000000000000, 0.0008252800000000 ] - [ -0.0013457700000000, 0.0006765600000000, 0.0046381100000000 ] - [ -0.0007768900000000, 0.0007707100000000, -0.0012679000000000 ] - [ 0.0003861100000000, 0.0000000000000000, 0.0002168800000000 ] - [ -0.0007768900000000, -0.0007707100000000, -0.0012679000000000 ] - [ 0.0008369400000000, -0.0001720000000000, -0.0014389800000000 ] - [ -0.0006068800000000, 0.0000000000000000, 0.0000894300000000 ] - [ 0.0008369400000000, 0.0001720000000000, -0.0014389800000000 ] - [ 0.0041479100000000, 0.0000000000000000, 0.0017721200000000 ] - [ 0.0008872600000000, -0.0011805600000000, 0.0003016800000000 ] - [ 0.0008872600000000, 0.0011805600000000, 0.0003016800000000 ] - [ -0.0021631100000000, 0.0000000000000000, 0.0006856200000000 ] - [ -0.0002917500000000, 0.0007830300000000, 0.0005080000000000 ] - [ -0.0002917500000000, -0.0007830300000000, 0.0005080000000000 ] - [ 0.0002764900000000, -0.0003853700000000, 0.0032723200000000 ] - [ 0.0002307500000000, 0.0000000000000000, 0.0022860100000000 ] - [ 0.0002764900000000, 0.0003853700000000, 0.0032723200000000 ] - [ 0.0014951400000000, 0.0001304100000000, -0.0048060300000000 ] - [ 0.0018951400000000, 0.0000000000000000, -0.0045125000000000 ] - [ 0.0014951400000000, -0.0001304100000000, -0.0048060300000000 ] - [ 0.0018108400000000, 0.0000000000000000, -0.0017515500000000 ] - [ 0.0015354600000000, -0.0000137100000000, -0.0016512900000000 ] - [ 0.0015354600000000, 0.0000137100000000, -0.0016512900000000 ] - [ 0.0001064500000000, 0.0000000000000000, 0.0010595400000000 ] - [ 0.0000098500000000, -0.0000195800000000, 0.0003777700000000 ] - [ 0.0000098500000000, 0.0000195800000000, 0.0003777700000000 ] - [ 0.0006518800000000, 0.0000000000000000, -0.0027367600000000 ] - [ 0.0008034300000000, 0.0000000500000000, -0.0025598400000000 ] - [ 0.0008034300000000, -0.0000000500000000, -0.0025598400000000 ] - [ 0.0038686700000000, -0.0025073500000000, 0.0022436000000000 ] - [ 0.0008600800000000, 0.0000000000000000, 0.0009544200000000 ] - [ 0.0038686700000000, 0.0025073500000000, 0.0022436000000000 ]- atom: 4 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0006061900000000, -0.0000556100000000, 0.0000590700000000 ] - [ -0.0004840100000000, 0.0000000000000000, 0.0000907500000000 ] - [ -0.0006061900000000, 0.0000556100000000, 0.0000590700000000 ] - [ -0.0034885600000000, 0.0000000000000000, 0.0334189400000000 ] - [ 0.0002568700000000, 0.0008637400000000, 0.0034566800000000 ] - [ 0.0002568700000000, -0.0008637400000000, 0.0034566800000000 ] - [ 0.0006675600000000, 0.0000000000000000, -0.0068337300000000 ] - [ -0.0001331800000000, -0.0001077200000000, -0.0011980700000000 ] - [ -0.0001331800000000, 0.0001077200000000, -0.0011980700000000 ] - [ 0.0009671500000000, -0.0000006500000000, 0.0006675200000000 ] - [ 0.0008311100000000, 0.0000000000000000, 0.0006493200000000 ] - [ 0.0009671500000000, 0.0000006500000000, 0.0006675200000000 ] - [ -0.0003162500000000, 0.0000000000000000, 0.0010531400000000 ] - [ -0.0005825100000000, 0.0002284300000000, -0.0004638600000000 ] - [ -0.0005825100000000, -0.0002284300000000, -0.0004638600000000 ] - [ 0.0014393600000000, 0.0000000000000000, -0.0019650100000000 ] - [ -0.0000685500000000, 0.0005081500000000, -0.0015151800000000 ] - [ -0.0000685500000000, -0.0005081500000000, -0.0015151800000000 ] - [ -0.0084199000000000, 0.0000000000000000, -0.0179851600000000 ] - [ -0.0054379900000000, -0.0004837600000000, -0.0147102700000000 ] - [ -0.0054379900000000, 0.0004837600000000, -0.0147102700000000 ] - [ 0.0032395900000000, 0.0033864700000000, 0.0094173000000000 ] - [ -0.0011312000000000, 0.0000000000000000, -0.0002263500000000 ] - [ 0.0032395900000000, -0.0033864700000000, 0.0094173000000000 ] - [ 0.0058558900000000, 0.0025285200000000, -0.0072627000000000 ] - [ 0.0009683200000000, 0.0000000000000000, 0.0005822100000000 ] - [ 0.0058558900000000, -0.0025285200000000, -0.0072627000000000 ] - [ -0.0127794000000000, -0.0105892900000000, -0.0028163700000000 ] - [ -0.0073854200000000, 0.0000000000000000, 0.0081598200000000 ] - [ -0.0127794000000000, 0.0105892900000000, -0.0028163700000000 ] - [ 0.0090107400000000, -0.0062438200000000, 0.0036172700000000 ] - [ -0.0005600800000000, 0.0000000000000000, -0.0008347800000000 ] - [ 0.0090107400000000, 0.0062438200000000, 0.0036172700000000 ] - [ -0.0050722800000000, 0.0024024900000000, -0.0026643200000000 ] - [ -0.0004554300000000, 0.0000000000000000, -0.0010950900000000 ] - [ -0.0050722800000000, -0.0024024900000000, -0.0026643200000000 ] - [ -0.0042629300000000, 0.0000266700000000, -0.0159511100000000 ] - [ -0.0044163600000000, 0.0000000000000000, -0.0143769600000000 ] - [ -0.0042629300000000, -0.0000266700000000, -0.0159511100000000 ] - [ 0.0008342600000000, 0.0000000000000000, 0.0024886300000000 ] - [ -0.0005099900000000, -0.0001825800000000, 0.0001373000000000 ] - [ -0.0005099900000000, 0.0001825800000000, 0.0001373000000000 ] - [ -0.0002539500000000, 0.0000000000000000, 0.0010060600000000 ] - [ 0.0005186600000000, 0.0001980600000000, 0.0014486900000000 ] - [ 0.0005186600000000, -0.0001980600000000, 0.0014486900000000 ] - [ -0.0071486300000000, 0.0000000000000000, 0.0077208200000000 ] - [ -0.0073150300000000, -0.0000120400000000, 0.0079342200000000 ] - [ -0.0073150300000000, 0.0000120400000000, 0.0079342200000000 ] - [ -0.0071759700000000, 0.0012108200000000, 0.0147527100000000 ] - [ -0.0074260600000000, 0.0000000000000000, 0.0126769000000000 ] - [ -0.0071759700000000, -0.0012108200000000, 0.0147527100000000 ] - [ 0.0191070700000000, 0.0000000000000000, 0.0031359600000000 ] - [ 0.0157488700000000, 0.0015308600000000, -0.0005051200000000 ] - [ 0.0157488700000000, -0.0015308600000000, -0.0005051200000000 ] - [ -0.0074904300000000, 0.0000000000000000, 0.0124228200000000 ] - [ -0.0074685700000000, -0.0000498000000000, 0.0122315100000000 ] - [ -0.0074685700000000, 0.0000498000000000, 0.0122315100000000 ] - [ 0.0150301000000000, 0.0000032300000000, -0.0007374500000000 ] - [ 0.0150177500000000, 0.0000000000000000, -0.0008456600000000 ] - [ 0.0150301000000000, -0.0000032300000000, -0.0007374500000000 ] - [ -0.0002629300000000, 0.0000000000000000, 0.0002313900000000 ] - [ 0.0000513300000000, -0.0000711900000000, 0.0003879900000000 ] - [ 0.0000513300000000, 0.0000711900000000, 0.0003879900000000 ] - [ 0.0003153600000000, 0.0000000000000000, 0.0019193000000000 ] - [ 0.0002734500000000, 0.0000285800000000, 0.0009678600000000 ] - [ 0.0002734500000000, -0.0000285800000000, 0.0009678600000000 ] - [ 0.0006005300000000, 0.0000000000000000, -0.0009871800000000 ] - [ -0.0004134700000000, 0.0000156400000000, -0.0000532400000000 ] - [ -0.0004134700000000, -0.0000156400000000, -0.0000532400000000 ] - [ -0.0002993700000000, -0.0002421800000000, -0.0011275300000000 ] - [ 0.0003383800000000, 0.0000000000000000, -0.0006499800000000 ] - [ -0.0002993700000000, 0.0002421800000000, -0.0011275300000000 ] - [ -0.0008297200000000, -0.0002968000000000, 0.0003921800000000 ] - [ 0.0002447500000000, 0.0000000000000000, 0.0003942900000000 ] - [ -0.0008297200000000, 0.0002968000000000, 0.0003921800000000 ] - [ -0.0021224500000000, 0.0000000000000000, -0.0001593300000000 ] - [ -0.0002643500000000, -0.0006543900000000, 0.0015587500000000 ] - [ -0.0002643500000000, 0.0006543900000000, 0.0015587500000000 ] - [ -0.0006936200000000, 0.0000000000000000, -0.0018488900000000 ] - [ 0.0013052000000000, -0.0008380600000000, -0.0036314100000000 ] - [ 0.0013052000000000, 0.0008380600000000, -0.0036314100000000 ] - [ 0.0035447600000000, -0.0020061800000000, -0.0082598800000000 ] - [ 0.0016729900000000, 0.0000000000000000, -0.0021811400000000 ] - [ 0.0035447600000000, 0.0020061800000000, -0.0082598800000000 ] - [ -0.0044289700000000, -0.0007575200000000, -0.0025628900000000 ] - [ -0.0000334600000000, 0.0000000000000000, 0.0002140600000000 ] - [ -0.0044289700000000, 0.0007575200000000, -0.0025628900000000 ] - [ 0.0006899500000000, -0.0002637200000000, 0.0009597100000000 ] - [ 0.0009544200000000, 0.0000000000000000, -0.0020054300000000 ] - [ 0.0006899500000000, 0.0002637200000000, 0.0009597100000000 ] - [ 0.0004646200000000, 0.0000000000000000, 0.0005290500000000 ] - [ 0.0006577600000000, -0.0000545000000000, 0.0006629200000000 ] - [ 0.0006577600000000, 0.0000545000000000, 0.0006629200000000 ] - [ 0.0016446800000000, 0.0006864400000000, -0.0037151900000000 ] - [ 0.0002252500000000, 0.0000000000000000, 0.0000977800000000 ] - [ 0.0016446800000000, -0.0006864400000000, -0.0037151900000000 ] - [ 0.0013153000000000, -0.0007800500000000, 0.0021727900000000 ] - [ 0.0001306400000000, 0.0000000000000000, 0.0007053700000000 ] - [ 0.0013153000000000, 0.0007800500000000, 0.0021727900000000 ] - [ -0.0025018900000000, 0.0001715800000000, 0.0022424700000000 ] - [ -0.0010585200000000, 0.0000000000000000, 0.0007061400000000 ] - [ -0.0025018900000000, -0.0001715800000000, 0.0022424700000000 ] - [ -0.0033957000000000, 0.0000000000000000, -0.0027835500000000 ] - [ -0.0000961300000000, 0.0011814500000000, -0.0013489700000000 ] - [ -0.0000961300000000, -0.0011814500000000, -0.0013489700000000 ] - [ 0.0026128400000000, 0.0000000000000000, 0.0000030700000000 ] - [ 0.0007393800000000, -0.0007731900000000, 0.0001849100000000 ] - [ 0.0007393800000000, 0.0007731900000000, 0.0001849100000000 ] - [ -0.0000494700000000, 0.0003877400000000, 0.0007040500000000 ] - [ 0.0000013400000000, 0.0000000000000000, 0.0016866400000000 ] - [ -0.0000494700000000, -0.0003877400000000, 0.0007040500000000 ] - [ 0.0023820000000000, -0.0001287600000000, -0.0040757800000000 ] - [ 0.0019867000000000, 0.0000000000000000, -0.0043651600000000 ] - [ 0.0023820000000000, 0.0001287600000000, -0.0040757800000000 ] - [ 0.0009888900000000, 0.0000000000000000, -0.0014622500000000 ] - [ 0.0012682900000000, 0.0000141100000000, -0.0015663900000000 ] - [ 0.0012682900000000, -0.0000141100000000, -0.0015663900000000 ] - [ -0.0001719000000000, 0.0000000000000000, -0.0008801800000000 ] - [ -0.0000732800000000, 0.0000199800000000, -0.0001979400000000 ] - [ -0.0000732800000000, -0.0000199800000000, -0.0001979400000000 ] - [ 0.0011195100000000, 0.0000000000000000, -0.0021844600000000 ] - [ 0.0009698100000000, 0.0000001100000000, -0.0023594200000000 ] - [ 0.0009698100000000, -0.0000001100000000, -0.0023594200000000 ] - [ -0.0023490500000000, 0.0025915600000000, -0.0006139400000000 ] - [ 0.0006903200000000, 0.0000000000000000, 0.0005400700000000 ] - [ -0.0023490500000000, -0.0025915600000000, -0.0006139400000000 ]- atom: 13 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0131077500000000, 0.0038587900000000, 0.0033995000000000 ] - [ -0.0037851100000000, 0.0000000000000000, -0.0003699700000000 ] - [ -0.0131077500000000, -0.0038587900000000, 0.0033995000000000 ] - [ 0.0097528400000000, 0.0000000000000000, 0.0017011000000000 ] - [ 0.0045099700000000, -0.0012515900000000, 0.0011924000000000 ] - [ 0.0045099700000000, 0.0012515900000000, 0.0011924000000000 ] - [ 0.0047427400000000, 0.0000000000000000, 0.0004277100000000 ] - [ 0.0031778300000000, -0.0000228800000000, 0.0003705000000000 ] - [ 0.0031778300000000, 0.0000228800000000, 0.0003705000000000 ] - [ 0.0099660700000000, 0.0169357900000000, -0.0077798100000000 ] - [ -0.0020567400000000, 0.0000000000000000, 0.0001831400000000 ] - [ 0.0099660700000000, -0.0169357900000000, -0.0077798100000000 ] - [ -0.2459406900000000, 0.0000000000000000, -0.0275297800000000 ] - [ -0.0078034400000000, -0.0049654500000000, -0.0020045000000000 ] - [ -0.0078034400000000, 0.0049654500000000, -0.0020045000000000 ] - [ -0.0365097100000000, 0.0000000000000000, -0.0121723800000000 ] - [ -0.0041523800000000, 0.0001443900000000, -0.0017548000000000 ] - [ -0.0041523800000000, -0.0001443900000000, -0.0017548000000000 ] - [ 0.0227535200000000, 0.0000000000000000, -0.0415651800000000 ] - [ -0.0076343300000000, -0.0032363600000000, -0.0144212900000000 ] - [ -0.0076343300000000, 0.0032363600000000, -0.0144212900000000 ] - [ 0.0062572800000000, -0.0387850400000000, 0.0097042400000000 ] - [ -0.0012033700000000, 0.0000000000000000, -0.0008084400000000 ] - [ 0.0062572800000000, 0.0387850400000000, 0.0097042400000000 ] - [ -0.0000340700000000, -0.0015349400000000, 0.0029783100000000 ] - [ 0.0020463900000000, 0.0000000000000000, 0.0013231400000000 ] - [ -0.0000340700000000, 0.0015349400000000, 0.0029783100000000 ] - [ -0.0002057900000000, -0.0047924100000000, 0.0064058000000000 ] - [ -0.0039931200000000, 0.0000000000000000, 0.0093230700000000 ] - [ -0.0002057900000000, 0.0047924100000000, 0.0064058000000000 ] - [ 0.0071010500000000, 0.0009147100000000, -0.0002129000000000 ] - [ 0.0045450000000000, 0.0000000000000000, -0.0002172500000000 ] - [ 0.0071010500000000, -0.0009147100000000, -0.0002129000000000 ] - [ 0.0028617100000000, 0.0013098200000000, 0.0010945500000000 ] - [ 0.0020247700000000, 0.0000000000000000, 0.0002175700000000 ] - [ 0.0028617100000000, -0.0013098200000000, 0.0010945500000000 ] - [ 0.0014805500000000, 0.0035779100000000, -0.0133626100000000 ] - [ -0.0012231500000000, 0.0000000000000000, -0.0142416600000000 ] - [ 0.0014805500000000, -0.0035779100000000, -0.0133626100000000 ] - [ 0.0093139300000000, 0.0000000000000000, -0.0039220700000000 ] - [ 0.0020147300000000, 0.0013385300000000, -0.0004116500000000 ] - [ 0.0020147300000000, -0.0013385300000000, -0.0004116500000000 ] - [ 0.0043714500000000, 0.0000000000000000, 0.0050801800000000 ] - [ -0.0000485800000000, 0.0015066900000000, 0.0018401800000000 ] - [ -0.0000485800000000, -0.0015066900000000, 0.0018401800000000 ] - [ 0.0424946300000000, 0.0000000000000000, 0.0367795200000000 ] - [ -0.0116736900000000, 0.0066173800000000, 0.0064455000000000 ] - [ -0.0116736900000000, -0.0066173800000000, 0.0064455000000000 ] - [ -0.0095115300000000, 0.0055226900000000, 0.0137928500000000 ] - [ -0.0074535300000000, 0.0000000000000000, 0.0123141600000000 ] - [ -0.0095115300000000, -0.0055226900000000, 0.0137928500000000 ] - [ 0.0082630600000000, 0.0000000000000000, -0.0012296200000000 ] - [ 0.0143590600000000, 0.0024872000000000, -0.0005226700000000 ] - [ 0.0143590600000000, -0.0024872000000000, -0.0005226700000000 ] - [ -0.0140174300000000, 0.0000000000000000, 0.0076506200000000 ] - [ -0.0079459500000000, -0.0022450100000000, 0.0113067500000000 ] - [ -0.0079459500000000, 0.0022450100000000, 0.0113067500000000 ] - [ 0.0090061700000000, -0.0100985600000000, -0.0046617400000000 ] - [ 0.0155437300000000, 0.0000000000000000, -0.0005776900000000 ] - [ 0.0090061700000000, 0.0100985600000000, -0.0046617400000000 ] - [ 0.0270778100000000, 0.0000000000000000, 0.0217024800000000 ] - [ 0.0045695000000000, -0.0006270300000000, 0.0010101900000000 ] - [ 0.0045695000000000, 0.0006270300000000, 0.0010101900000000 ] - [ 0.0024588800000000, 0.0000000000000000, 0.0098589000000000 ] - [ 0.0025473200000000, -0.0004680800000000, 0.0000311900000000 ] - [ 0.0025473200000000, 0.0004680800000000, 0.0000311900000000 ] - [ 0.0300413300000000, 0.0000000000000000, -0.0256477200000000 ] - [ 0.0019050400000000, 0.0007640400000000, -0.0002590900000000 ] - [ 0.0019050400000000, -0.0007640400000000, -0.0002590900000000 ] - [ 0.0240552000000000, -0.0026408500000000, 0.0036879100000000 ] - [ 0.0020662700000000, 0.0000000000000000, -0.0003277500000000 ] - [ 0.0240552000000000, 0.0026408500000000, 0.0036879100000000 ] - [ 0.0057786300000000, -0.0007481800000000, -0.0016099400000000 ] - [ 0.0011820900000000, 0.0000000000000000, 0.0000016300000000 ] - [ 0.0057786300000000, 0.0007481800000000, -0.0016099400000000 ] - [ 0.0052006000000000, 0.0000000000000000, -0.0082213200000000 ] - [ 0.0030719800000000, 0.0047329700000000, 0.0022510900000000 ] - [ 0.0030719800000000, -0.0047329700000000, 0.0022510900000000 ] - [ 0.0051117700000000, 0.0000000000000000, -0.0013759500000000 ] - [ 0.0029385200000000, 0.0013126900000000, -0.0039591000000000 ] - [ 0.0029385200000000, -0.0013126900000000, -0.0039591000000000 ] - [ -0.0040168400000000, 0.0038126400000000, 0.0004009400000000 ] - [ 0.0007580500000000, 0.0000000000000000, -0.0017583600000000 ] - [ -0.0040168400000000, -0.0038126400000000, 0.0004009400000000 ] - [ -0.0022174300000000, 0.0029611000000000, -0.0034966000000000 ] - [ -0.0006313900000000, 0.0000000000000000, 0.0001415600000000 ] - [ -0.0022174300000000, -0.0029611000000000, -0.0034966000000000 ] - [ -0.0020097300000000, 0.0004317500000000, -0.0026142500000000 ] - [ -0.0011111300000000, 0.0000000000000000, -0.0027490200000000 ] - [ -0.0020097300000000, -0.0004317500000000, -0.0026142500000000 ] - [ 0.0989940700000000, 0.0000000000000000, 0.0404483500000000 ] - [ 0.0084880300000000, -0.0007362800000000, 0.0035592500000000 ] - [ 0.0084880300000000, 0.0007362800000000, 0.0035592500000000 ] - [ -0.0035821900000000, 0.0001535100000000, -0.0015089100000000 ] - [ -0.0025589300000000, 0.0000000000000000, -0.0009495400000000 ] - [ -0.0035821900000000, -0.0001535100000000, -0.0015089100000000 ] - [ -0.0021634400000000, -0.0005527300000000, -0.0004594000000000 ] - [ -0.0012417400000000, 0.0000000000000000, 0.0003411100000000 ] - [ -0.0021634400000000, 0.0005527300000000, -0.0004594000000000 ] - [ -0.0052947800000000, -0.0004517900000000, 0.0033660800000000 ] - [ -0.0035594400000000, 0.0000000000000000, 0.0020617100000000 ] - [ -0.0052947800000000, 0.0004517900000000, 0.0033660800000000 ] - [ -0.0033136200000000, 0.0000000000000000, -0.0018337300000000 ] - [ -0.0015189700000000, -0.0004416500000000, -0.0012184800000000 ] - [ -0.0015189700000000, 0.0004416500000000, -0.0012184800000000 ] - [ -0.0027027300000000, 0.0000000000000000, 0.0001334100000000 ] - [ -0.0006891400000000, -0.0006338600000000, 0.0001658900000000 ] - [ -0.0006891400000000, 0.0006338600000000, 0.0001658900000000 ] - [ -0.0022195300000000, -0.0018332300000000, 0.0014593400000000 ] - [ -0.0013104300000000, 0.0000000000000000, 0.0014908200000000 ] - [ -0.0022195300000000, 0.0018332300000000, 0.0014593400000000 ] - [ 0.0010070900000000, -0.0021105200000000, -0.0053270800000000 ] - [ 0.0013031100000000, 0.0000000000000000, -0.0049612400000000 ] - [ 0.0010070900000000, 0.0021105200000000, -0.0053270800000000 ] - [ -0.0108603500000000, 0.0000000000000000, 0.0032142000000000 ] - [ 0.0003912400000000, -0.0013589700000000, -0.0008710500000000 ] - [ 0.0003912400000000, 0.0013589700000000, -0.0008710500000000 ] - [ -0.0023011000000000, 0.0000000000000000, 0.0003972600000000 ] - [ -0.0009542100000000, -0.0014066200000000, 0.0001591500000000 ] - [ -0.0009542100000000, 0.0014066200000000, 0.0001591500000000 ] - [ -0.0010648700000000, 0.0000000000000000, -0.0116621000000000 ] - [ 0.0032485600000000, -0.0002859900000000, -0.0022664700000000 ] - [ 0.0032485600000000, 0.0002859900000000, -0.0022664700000000 ] - [ -0.0064914500000000, 0.0003337600000000, -0.0016975000000000 ] - [ -0.0041280900000000, 0.0000000000000000, -0.0010744200000000 ] - [ -0.0064914500000000, -0.0003337600000000, -0.0016975000000000 ]- atom: 13 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0122706200000000, -0.0038511200000000, -0.0032288200000000 ] - [ 0.0029939600000000, 0.0000000000000000, 0.0005397000000000 ] - [ 0.0122706200000000, 0.0038511200000000, -0.0032288200000000 ] - [ -0.0083440200000000, 0.0000000000000000, -0.0004128900000000 ] - [ -0.0030772100000000, 0.0012571300000000, 0.0000993300000000 ] - [ -0.0030772100000000, -0.0012571300000000, 0.0000993300000000 ] - [ -0.0055186800000000, 0.0000000000000000, -0.0002519400000000 ] - [ -0.0039577600000000, 0.0000236300000000, -0.0001942100000000 ] - [ -0.0039577600000000, -0.0000236300000000, -0.0001942100000000 ] - [ -0.0083884900000000, -0.0167264700000000, 0.0089799100000000 ] - [ 0.0034792500000000, 0.0000000000000000, 0.0011094400000000 ] - [ -0.0083884900000000, 0.0167264700000000, 0.0089799100000000 ] - [ 0.2382019500000000, 0.0000000000000000, 0.0205823600000000 ] - [ 0.0065975500000000, 0.0048778600000000, 0.0000069500000000 ] - [ 0.0065975500000000, -0.0048778600000000, 0.0000069500000000 ] - [ 0.0352386400000000, 0.0000000000000000, 0.0096486500000000 ] - [ 0.0030024100000000, -0.0001305400000000, -0.0006348600000000 ] - [ 0.0030024100000000, 0.0001305400000000, -0.0006348600000000 ] - [ -0.0318244800000000, 0.0000000000000000, 0.0132487200000000 ] - [ -0.0015907500000000, 0.0032346400000000, -0.0138534500000000 ] - [ -0.0015907500000000, -0.0032346400000000, -0.0138534500000000 ] - [ -0.0079375400000000, 0.0391224400000000, -0.0110342700000000 ] - [ -0.0004497800000000, 0.0000000000000000, -0.0003518400000000 ] - [ -0.0079375400000000, -0.0391224400000000, -0.0110342700000000 ] - [ 0.0017612300000000, 0.0015479700000000, 0.0000915600000000 ] - [ -0.0003091900000000, 0.0000000000000000, 0.0017637800000000 ] - [ 0.0017612300000000, -0.0015479700000000, 0.0000915600000000 ] - [ -0.0146577600000000, 0.0047854900000000, 0.0096957700000000 ] - [ -0.0108485000000000, 0.0000000000000000, 0.0067697900000000 ] - [ -0.0146577600000000, -0.0047854900000000, 0.0096957700000000 ] - [ -0.0083020700000000, -0.0009102000000000, -0.0017873700000000 ] - [ -0.0057488700000000, 0.0000000000000000, -0.0017854600000000 ] - [ -0.0083020700000000, 0.0009102000000000, -0.0017873700000000 ] - [ -0.0040273500000000, -0.0013078100000000, -0.0034898600000000 ] - [ -0.0031954800000000, 0.0000000000000000, -0.0026108500000000 ] - [ -0.0040273500000000, 0.0013078100000000, -0.0034898600000000 ] - [ -0.0107178000000000, -0.0035707100000000, -0.0148901800000000 ] - [ -0.0080190300000000, 0.0000000000000000, -0.0140126900000000 ] - [ -0.0107178000000000, 0.0035707100000000, -0.0148901800000000 ] - [ -0.0109564000000000, 0.0000000000000000, 0.0027197900000000 ] - [ -0.0036886400000000, -0.0013331500000000, -0.0007700100000000 ] - [ -0.0036886400000000, 0.0013331500000000, -0.0007700100000000 ] - [ -0.0026309400000000, 0.0000000000000000, -0.0020163700000000 ] - [ 0.0017817000000000, -0.0015056700000000, 0.0012413100000000 ] - [ 0.0017817000000000, 0.0015056700000000, 0.0012413100000000 ] - [ -0.0572140200000000, 0.0000000000000000, -0.0205713800000000 ] - [ -0.0031957200000000, -0.0066147000000000, 0.0096380100000000 ] - [ -0.0031957200000000, 0.0066147000000000, 0.0096380100000000 ] - [ -0.0054144100000000, -0.0055134400000000, 0.0103025700000000 ] - [ -0.0074764800000000, 0.0000000000000000, 0.0117850100000000 ] - [ -0.0054144100000000, 0.0055134400000000, 0.0103025700000000 ] - [ 0.0217728400000000, 0.0000000000000000, -0.0006083300000000 ] - [ 0.0157194800000000, -0.0024821200000000, -0.0012953400000000 ] - [ 0.0157194800000000, 0.0024821200000000, -0.0012953400000000 ] - [ -0.0009060100000000, 0.0000000000000000, 0.0164611000000000 ] - [ -0.0069703000000000, 0.0022422700000000, 0.0127956000000000 ] - [ -0.0069703000000000, -0.0022422700000000, 0.0127956000000000 ] - [ 0.0210481900000000, 0.0101163600000000, 0.0028230100000000 ] - [ 0.0145464500000000, 0.0000000000000000, -0.0012327100000000 ] - [ 0.0210481900000000, -0.0101163600000000, 0.0028230100000000 ] - [ -0.0264140500000000, 0.0000000000000000, -0.0207465400000000 ] - [ -0.0042160300000000, 0.0006280500000000, -0.0001135200000000 ] - [ -0.0042160300000000, -0.0006280500000000, -0.0001135200000000 ] - [ -0.0019366200000000, 0.0000000000000000, -0.0088411200000000 ] - [ -0.0020328200000000, 0.0004643000000000, 0.0008982000000000 ] - [ -0.0020328200000000, -0.0004643000000000, 0.0008982000000000 ] - [ -0.0320124000000000, 0.0000000000000000, 0.0282670500000000 ] - [ -0.0035985000000000, -0.0007499600000000, 0.0010920800000000 ] - [ -0.0035985000000000, 0.0007499600000000, 0.0010920800000000 ] - [ -0.0230477200000000, 0.0024054700000000, -0.0046331300000000 ] - [ -0.0012946000000000, 0.0000000000000000, -0.0007475000000000 ] - [ -0.0230477200000000, -0.0024054700000000, -0.0046331300000000 ] - [ -0.0053218800000000, 0.0007070600000000, 0.0023199200000000 ] - [ -0.0007300700000000, 0.0000000000000000, 0.0006932500000000 ] - [ -0.0053218800000000, -0.0007070600000000, 0.0023199200000000 ] - [ -0.0060545200000000, 0.0000000000000000, 0.0114656300000000 ] - [ -0.0028500700000000, -0.0047804200000000, 0.0017265000000000 ] - [ -0.0028500700000000, 0.0047804200000000, 0.0017265000000000 ] - [ -0.0012184700000000, 0.0000000000000000, -0.0074938500000000 ] - [ 0.0009430400000000, -0.0013156400000000, -0.0049087800000000 ] - [ 0.0009430400000000, 0.0013156400000000, -0.0049087800000000 ] - [ 0.0068313300000000, -0.0038480900000000, -0.0036058300000000 ] - [ 0.0020433100000000, 0.0000000000000000, -0.0014589600000000 ] - [ 0.0068313300000000, 0.0038480900000000, -0.0036058300000000 ] - [ 0.0021439500000000, -0.0029779900000000, 0.0036679200000000 ] - [ 0.0005659200000000, 0.0000000000000000, 0.0000379000000000 ] - [ 0.0021439500000000, 0.0029779900000000, 0.0036679200000000 ] - [ 0.0037844600000000, -0.0004298800000000, -0.0022969700000000 ] - [ 0.0028840400000000, 0.0000000000000000, -0.0021698900000000 ] - [ 0.0037844600000000, 0.0004298800000000, -0.0022969700000000 ] - [ -0.0905182800000000, 0.0000000000000000, -0.0349418600000000 ] - [ -0.0069116300000000, 0.0007260500000000, -0.0020625300000000 ] - [ -0.0069116300000000, -0.0007260500000000, -0.0020625300000000 ] - [ 0.0039188800000000, -0.0001549600000000, 0.0024309000000000 ] - [ 0.0028957300000000, 0.0000000000000000, 0.0018712100000000 ] - [ 0.0039188800000000, 0.0001549600000000, 0.0024309000000000 ] - [ 0.0026764300000000, 0.0005511500000000, 0.0013839500000000 ] - [ 0.0017555600000000, 0.0000000000000000, 0.0005865400000000 ] - [ 0.0026764300000000, -0.0005511500000000, 0.0013839500000000 ] - [ 0.0036250900000000, 0.0004507800000000, -0.0025709500000000 ] - [ 0.0018907400000000, 0.0000000000000000, -0.0012668000000000 ] - [ 0.0036250900000000, -0.0004507800000000, -0.0025709500000000 ] - [ 0.0040975500000000, 0.0000000000000000, 0.0007785900000000 ] - [ 0.0023080000000000, 0.0004396000000000, 0.0001639000000000 ] - [ 0.0023080000000000, -0.0004396000000000, 0.0001639000000000 ] - [ 0.0031532900000000, 0.0000000000000000, 0.0005672200000000 ] - [ 0.0011435700000000, 0.0006326100000000, 0.0005306700000000 ] - [ 0.0011435700000000, -0.0006326100000000, 0.0005306700000000 ] - [ 0.0024454900000000, 0.0018275700000000, 0.0025121700000000 ] - [ 0.0015400700000000, 0.0000000000000000, 0.0024797700000000 ] - [ 0.0024454900000000, -0.0018275700000000, 0.0025121700000000 ] - [ 0.0028749500000000, 0.0021093200000000, -0.0035465700000000 ] - [ 0.0025792600000000, 0.0000000000000000, -0.0039126000000000 ] - [ 0.0028749500000000, -0.0021093200000000, -0.0035465700000000 ] - [ 0.0136107000000000, 0.0000000000000000, -0.0064417700000000 ] - [ 0.0024143100000000, 0.0013518600000000, -0.0023540400000000 ] - [ 0.0024143100000000, -0.0013518600000000, -0.0023540400000000 ] - [ 0.0022168300000000, 0.0000000000000000, -0.0002018700000000 ] - [ 0.0008834500000000, 0.0013964300000000, 0.0000284800000000 ] - [ 0.0008834500000000, -0.0013964300000000, 0.0000284800000000 ] - [ 0.0028238100000000, 0.0000000000000000, 0.0067588600000000 ] - [ -0.0014618500000000, 0.0002874300000000, -0.0026455500000000 ] - [ -0.0014618500000000, -0.0002874300000000, -0.0026455500000000 ] - [ 0.0080253800000000, -0.0003341500000000, 0.0031790900000000 ] - [ 0.0056645600000000, 0.0000000000000000, 0.0025597300000000 ] - [ 0.0080253800000000, 0.0003341500000000, 0.0031790900000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032482700000000, 0.0009995900000000, 0.0130003400000000 ] - [ -0.0003785700000000, 0.0052466900000000, 0.0000931100000000 ] - [ -0.0039791800000000, 0.0010843600000000, -0.0127414800000000 ] - [ 0.0007002100000000, -0.0032883900000000, 0.0006513500000000 ] - [ -0.0010174400000000, 0.0016707000000000, 0.0006206900000000 ] - [ 0.0024220600000000, 0.0016649300000000, 0.0006730300000000 ] - [ -0.0004020900000000, -0.0011732300000000, 0.0000854300000000 ] - [ -0.0007871600000000, 0.0005768100000000, -0.0000177400000000 ] - [ -0.0000156400000000, 0.0005798600000000, 0.0001894000000000 ] - [ 0.0144759900000000, 0.0010519700000000, -0.0036169200000000 ] - [ 0.0007337200000000, 0.0043497200000000, 0.0006483500000000 ] - [ -0.0128903700000000, 0.0011003400000000, 0.0049198300000000 ] - [ 0.0000374500000000, -0.1630270400000000, -0.0003803500000000 ] - [ 0.0043322700000000, 0.0597204200000000, 0.0052738300000000 ] - [ -0.0054769800000000, 0.0592186600000000, -0.0072442900000000 ] - [ -0.0005564600000000, -0.0109297400000000, -0.0011909300000000 ] - [ -0.0039208300000000, 0.0046910800000000, -0.0078763500000000 ] - [ 0.0027557200000000, 0.0046774000000000, 0.0054033800000000 ] - [ -0.0044465700000000, -0.0053130000000000, -0.0142895400000000 ] - [ -0.0128928200000000, 0.0025172800000000, -0.0099271200000000 ] - [ 0.0035979300000000, 0.0025550100000000, -0.0183055000000000 ] - [ -0.0451709400000000, -0.0015774900000000, -0.0310643700000000 ] - [ -0.0008494100000000, 0.0129773900000000, -0.0005866500000000 ] - [ 0.0429665700000000, -0.0017230800000000, 0.0295329900000000 ] - [ 0.0015130300000000, -0.0020202500000000, -0.0041076900000000 ] - [ 0.0008579000000000, 0.0037939500000000, 0.0015315500000000 ] - [ 0.0002277900000000, -0.0020181000000000, 0.0070974000000000 ] - [ -0.0105361800000000, -0.0022737000000000, 0.0120561200000000 ] - [ -0.0074361800000000, 0.0046548900000000, 0.0080456200000000 ] - [ -0.0043399300000000, -0.0022564000000000, 0.0040640600000000 ] - [ -0.0015257500000000, -0.0005287300000000, -0.0012800800000000 ] - [ -0.0006126700000000, 0.0010403400000000, -0.0009965300000000 ] - [ 0.0002953500000000, -0.0005225100000000, -0.0007039200000000 ] - [ -0.0009120500000000, -0.0004364100000000, -0.0013094900000000 ] - [ -0.0005846400000000, 0.0008604900000000, -0.0012046200000000 ] - [ -0.0002574000000000, -0.0004299600000000, -0.0011075900000000 ] - [ -0.0043670400000000, -0.0006213900000000, -0.0138348300000000 ] - [ -0.0046321200000000, 0.0015131300000000, -0.0141269700000000 ] - [ -0.0049259200000000, -0.0006102800000000, -0.0144407000000000 ] - [ -0.0008598600000000, -0.0012897700000000, -0.0005798500000000 ] - [ 0.0004578700000000, 0.0006454500000000, -0.0008403800000000 ] - [ -0.0021452000000000, 0.0006521000000000, -0.0003432600000000 ] - [ 0.0008547900000000, -0.0010546100000000, 0.0015251400000000 ] - [ 0.0020717000000000, 0.0005082600000000, 0.0017810400000000 ] - [ -0.0003389400000000, 0.0005177600000000, 0.0012927800000000 ] - [ -0.0076335500000000, -0.0033918100000000, 0.0079413500000000 ] - [ -0.0008597400000000, 0.0016942200000000, 0.0117384500000000 ] - [ -0.0139428600000000, 0.0017671600000000, 0.0043759500000000 ] - [ -0.0072114500000000, 0.0023895100000000, 0.0125906700000000 ] - [ -0.0074544400000000, -0.0049446100000000, 0.0120484300000000 ] - [ -0.0077538500000000, 0.0023149400000000, 0.0115407800000000 ] - [ 0.0150267600000000, 0.0041836600000000, -0.0009146100000000 ] - [ 0.0168891500000000, -0.0021220600000000, -0.0008131700000000 ] - [ 0.0132056500000000, -0.0021366000000000, -0.0010048300000000 ] - [ -0.0074459200000000, 0.0010803200000000, 0.0120608600000000 ] - [ -0.0083498300000000, -0.0005934700000000, 0.0115797900000000 ] - [ -0.0065677700000000, -0.0006163600000000, 0.0125273300000000 ] - [ 0.0137961600000000, 0.0014772800000000, -0.0017099100000000 ] - [ 0.0150366400000000, -0.0036704300000000, -0.0009106100000000 ] - [ 0.0163626900000000, 0.0013801200000000, -0.0000690100000000 ] - [ 0.0000318500000000, 0.0119406600000000, 0.0006630600000000 ] - [ -0.0005914200000000, -0.0059914200000000, 0.0075919800000000 ] - [ 0.0009094900000000, -0.0059351400000000, -0.0066241500000000 ] - [ 0.0002520400000000, 0.0023298900000000, 0.0004920100000000 ] - [ 0.0001171100000000, -0.0010317400000000, 0.0018108600000000 ] - [ 0.0003832400000000, -0.0010426500000000, -0.0008572500000000 ] - [ -0.0007531200000000, 0.0125987900000000, 0.0001482900000000 ] - [ 0.0063131900000000, -0.0070895700000000, -0.0114460300000000 ] - [ -0.0079667300000000, -0.0070200100000000, 0.0121871300000000 ] - [ 0.0079652300000000, 0.0184782000000000, 0.0032746200000000 ] - [ 0.0003903800000000, -0.0238338700000000, -0.0005322200000000 ] - [ -0.0075622500000000, 0.0140739800000000, -0.0047227100000000 ] - [ 0.0005369200000000, 0.0028272800000000, 0.0054243400000000 ] - [ 0.0002323500000000, -0.0063117000000000, 0.0003534900000000 ] - [ -0.0000793000000000, 0.0027931700000000, -0.0046781800000000 ] - [ 0.0003063300000000, 0.0285791900000000, 0.0021793500000000 ] - [ 0.0048861600000000, -0.0106025000000000, 0.0060732700000000 ] - [ -0.0046474300000000, -0.0105421200000000, -0.0020867600000000 ] - [ 0.0019327900000000, 0.0040638000000000, -0.0044150600000000 ] - [ 0.0030714100000000, -0.0019927800000000, -0.0037442900000000 ] - [ 0.0008126300000000, -0.0019957600000000, -0.0051138600000000 ] - [ 0.0104334200000000, 0.0007097900000000, -0.0060540000000000 ] - [ 0.0014128500000000, -0.0017753800000000, -0.0016153100000000 ] - [ -0.0075545600000000, 0.0007024900000000, 0.0028090500000000 ] - [ 0.0047686100000000, 0.0007654400000000, 0.0081722900000000 ] - [ -0.0000264200000000, -0.0019558700000000, 0.0000945100000000 ] - [ -0.0047856200000000, 0.0007888600000000, -0.0078873400000000 ] - [ 0.0020899500000000, 0.0004457500000000, -0.0011438500000000 ] - [ 0.0008956500000000, -0.0008443100000000, -0.0024544900000000 ] - [ -0.0003040100000000, 0.0004430500000000, -0.0037531300000000 ] - [ 0.0005885200000000, 0.0203727700000000, 0.0006451000000000 ] - [ -0.0094030700000000, -0.0052924400000000, -0.0044098300000000 ] - [ 0.0108893700000000, -0.0052475600000000, 0.0058685500000000 ] - [ 0.0005012800000000, 0.0003649500000000, 0.0005400000000000 ] - [ 0.0001764600000000, -0.0007254400000000, 0.0004646100000000 ] - [ -0.0001440500000000, 0.0003640600000000, 0.0003907600000000 ] - [ 0.0003188800000000, 0.0001945200000000, 0.0003860600000000 ] - [ 0.0002612800000000, -0.0004419400000000, 0.0004638100000000 ] - [ 0.0002103200000000, 0.0001900600000000, 0.0005508600000000 ] - [ -0.0007080600000000, 0.0001840700000000, 0.0002963200000000 ] - [ -0.0008270600000000, -0.0003664800000000, 0.0003927900000000 ] - [ -0.0009342300000000, 0.0001813700000000, 0.0004793400000000 ] - [ 0.0004020800000000, 0.0009525200000000, -0.0005250300000000 ] - [ 0.0002967400000000, -0.0004745600000000, -0.0006278400000000 ] - [ 0.0005014600000000, -0.0004788600000000, -0.0004246200000000 ] - [ 0.0002326700000000, 0.0006869900000000, 0.0003484500000000 ] - [ -0.0001261100000000, -0.0003437200000000, 0.0003582600000000 ] - [ 0.0005831500000000, -0.0003480200000000, 0.0003391200000000 ] - [ -0.0000506500000000, 0.0005063300000000, 0.0020345400000000 ] - [ 0.0001177500000000, -0.0010125000000000, 0.0019863900000000 ] - [ 0.0002874700000000, 0.0004969400000000, 0.0019372500000000 ] - [ 0.0019625900000000, 0.0005305400000000, -0.0044593200000000 ] - [ 0.0019422900000000, -0.0010813400000000, -0.0044354400000000 ] - [ 0.0019227000000000, 0.0005197400000000, -0.0044077100000000 ] - [ 0.0014319800000000, 0.0012532500000000, -0.0016275300000000 ] - [ 0.0001215000000000, -0.0006110400000000, -0.0013858000000000 ] - [ 0.0026818600000000, -0.0006170800000000, -0.0018442000000000 ] - [ -0.0000366900000000, 0.0013587100000000, 0.0000942100000000 ] - [ -0.0008524500000000, -0.0006693000000000, 0.0002766800000000 ] - [ 0.0007841000000000, -0.0006753400000000, -0.0000905500000000 ] - [ 0.0008962000000000, 0.0016914600000000, -0.0024301600000000 ] - [ -0.0002247600000000, -0.0007983500000000, -0.0034123700000000 ] - [ 0.0019908700000000, -0.0008123600000000, -0.0015049900000000 ] - [ 0.0022636600000000, 0.0003490900000000, 0.0009537000000000 ] - [ 0.0007833700000000, -0.0007099100000000, 0.0007474000000000 ] - [ -0.0007000400000000, 0.0003469400000000, 0.0005358300000000 ]- atom: 13 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0055796900000000, 0.0146035900000000, 0.0147762100000000 ] - [ -0.0009827400000000, 0.0000000000000000, -0.0000583900000000 ] - [ 0.0055796900000000, -0.0146035900000000, 0.0147762100000000 ] - [ 0.0036414400000000, 0.0000000000000000, -0.0009356600000000 ] - [ 0.0016332800000000, -0.0002499600000000, 0.0002456100000000 ] - [ 0.0016332800000000, 0.0002499600000000, 0.0002456100000000 ] - [ -0.0007825000000000, 0.0000000000000000, 0.0005285100000000 ] - [ -0.0003024300000000, 0.0002093100000000, 0.0002437900000000 ] - [ -0.0003024300000000, -0.0002093100000000, 0.0002437900000000 ] - [ -0.0105429000000000, -0.0076495400000000, -0.0042055700000000 ] - [ -0.0003349300000000, 0.0000000000000000, 0.0003258800000000 ] - [ -0.0105429000000000, 0.0076495400000000, -0.0042055700000000 ] - [ 0.0137902200000000, 0.0000000000000000, -0.2264341800000000 ] - [ -0.0005258700000000, -0.0055227400000000, -0.0054160700000000 ] - [ -0.0005258700000000, 0.0055227400000000, -0.0054160700000000 ] - [ 0.0312324600000000, 0.0000000000000000, 0.0672956000000000 ] - [ -0.0014006000000000, -0.0054998100000000, 0.0027444200000000 ] - [ -0.0014006000000000, 0.0054998100000000, 0.0027444200000000 ] - [ -0.0581389700000000, 0.0000000000000000, 0.0352597800000000 ] - [ -0.0022872000000000, 0.0044889200000000, -0.0140696200000000 ] - [ -0.0022872000000000, -0.0044889200000000, -0.0140696200000000 ] - [ 0.0151118200000000, -0.0209618900000000, -0.0059704900000000 ] - [ 0.0016447400000000, 0.0000000000000000, -0.0014086400000000 ] - [ 0.0151118200000000, 0.0209618900000000, -0.0059704900000000 ] - [ 0.0023324600000000, -0.0011996700000000, 0.0131409800000000 ] - [ 0.0010175500000000, 0.0000000000000000, 0.0041971600000000 ] - [ 0.0023324600000000, 0.0011996700000000, 0.0131409800000000 ] - [ -0.0093920100000000, 0.0059646600000000, 0.0041751200000000 ] - [ -0.0073110000000000, 0.0000000000000000, 0.0071041500000000 ] - [ -0.0093920100000000, -0.0059646600000000, 0.0041751200000000 ] - [ -0.0009752000000000, 0.0001489000000000, -0.0019692800000000 ] - [ -0.0005983000000000, 0.0000000000000000, -0.0013185100000000 ] - [ -0.0009752000000000, -0.0001489000000000, -0.0019692800000000 ] - [ -0.0004345000000000, 0.0001230400000000, -0.0003263000000000 ] - [ -0.0003948600000000, 0.0000000000000000, -0.0007301700000000 ] - [ -0.0004345000000000, -0.0001230400000000, -0.0003263000000000 ] - [ -0.0037888200000000, 0.0010371800000000, -0.0138409200000000 ] - [ -0.0043424300000000, 0.0000000000000000, -0.0142389200000000 ] - [ -0.0037888200000000, -0.0010371800000000, -0.0138409200000000 ] - [ -0.0019099500000000, 0.0000000000000000, -0.0025637000000000 ] - [ -0.0017918600000000, -0.0000421000000000, -0.0003661100000000 ] - [ -0.0017918600000000, 0.0000421000000000, -0.0003661100000000 ] - [ 0.0007893400000000, 0.0000000000000000, 0.0061483300000000 ] - [ 0.0009392400000000, 0.0001960400000000, 0.0032170600000000 ] - [ 0.0009392400000000, -0.0001960400000000, 0.0032170600000000 ] - [ 0.0081029600000000, 0.0000000000000000, 0.0148826200000000 ] - [ -0.0084932400000000, 0.0017686200000000, 0.0060500900000000 ] - [ -0.0084932400000000, -0.0017686200000000, 0.0060500900000000 ] - [ -0.0013961900000000, -0.0092192400000000, 0.0070870200000000 ] - [ -0.0074198000000000, 0.0000000000000000, 0.0111536500000000 ] - [ -0.0013961900000000, 0.0092192400000000, 0.0070870200000000 ] - [ 0.0251431300000000, 0.0000000000000000, 0.0024088200000000 ] - [ 0.0148251000000000, -0.0017206500000000, -0.0002859300000000 ] - [ 0.0148251000000000, 0.0017206500000000, -0.0002859300000000 ] - [ -0.0092195000000000, 0.0000000000000000, 0.0102735000000000 ] - [ -0.0073823000000000, -0.0005802200000000, 0.0119470800000000 ] - [ -0.0073823000000000, 0.0005802200000000, 0.0119470800000000 ] - [ 0.0132756000000000, -0.0029620200000000, -0.0008006400000000 ] - [ 0.0154015500000000, 0.0000000000000000, -0.0003514600000000 ] - [ 0.0132756000000000, 0.0029620200000000, -0.0008006400000000 ] - [ -0.0146608100000000, 0.0000000000000000, -0.0138936700000000 ] - [ -0.0000348600000000, 0.0016658800000000, 0.0004679700000000 ] - [ -0.0000348600000000, -0.0016658800000000, 0.0004679700000000 ] - [ 0.0055912100000000, 0.0000000000000000, -0.0292749200000000 ] - [ 0.0016332100000000, -0.0007081200000000, -0.0031743100000000 ] - [ 0.0016332100000000, 0.0007081200000000, -0.0031743100000000 ] - [ -0.0262032600000000, 0.0000000000000000, 0.0695061000000000 ] - [ -0.0027786700000000, -0.0000492000000000, 0.0045743400000000 ] - [ -0.0027786700000000, 0.0000492000000000, 0.0045743400000000 ] - [ 0.0001220500000000, -0.0002452900000000, 0.0152427500000000 ] - [ -0.0002184800000000, 0.0000000000000000, 0.0000569600000000 ] - [ 0.0001220500000000, 0.0002452900000000, 0.0152427500000000 ] - [ -0.0049532400000000, 0.0103424900000000, -0.0033817500000000 ] - [ -0.0007819000000000, 0.0000000000000000, -0.0001601400000000 ] - [ -0.0049532400000000, -0.0103424900000000, -0.0033817500000000 ] - [ -0.0043109600000000, 0.0000000000000000, 0.0157964800000000 ] - [ 0.0005250600000000, 0.0032162300000000, 0.0024054300000000 ] - [ 0.0005250600000000, -0.0032162300000000, 0.0024054300000000 ] - [ -0.0016399300000000, 0.0000000000000000, -0.0155384600000000 ] - [ 0.0014562900000000, 0.0003557600000000, -0.0065385100000000 ] - [ 0.0014562900000000, -0.0003557600000000, -0.0065385100000000 ] - [ -0.0038026300000000, 0.0001654200000000, 0.0052476700000000 ] - [ -0.0001376900000000, 0.0000000000000000, -0.0000187900000000 ] - [ -0.0038026300000000, -0.0001654200000000, 0.0052476700000000 ] - [ -0.0024973700000000, 0.0014042500000000, -0.0047318100000000 ] - [ -0.0006436000000000, 0.0000000000000000, -0.0009059900000000 ] - [ -0.0024973700000000, -0.0014042500000000, -0.0047318100000000 ] - [ 0.0005292800000000, -0.0005133800000000, -0.0053883000000000 ] - [ 0.0005018500000000, 0.0000000000000000, -0.0032482400000000 ] - [ 0.0005292800000000, 0.0005133800000000, -0.0053883000000000 ] - [ 0.0205171700000000, 0.0000000000000000, 0.0344984500000000 ] - [ 0.0027194400000000, 0.0002612100000000, 0.0029698100000000 ] - [ 0.0027194400000000, -0.0002612100000000, 0.0029698100000000 ] - [ -0.0003812400000000, 0.0000831600000000, 0.0003262000000000 ] - [ -0.0001686700000000, 0.0000000000000000, 0.0003289700000000 ] - [ -0.0003812400000000, -0.0000831600000000, 0.0003262000000000 ] - [ 0.0000993900000000, -0.0002212600000000, -0.0001238000000000 ] - [ 0.0002054300000000, 0.0000000000000000, 0.0002837100000000 ] - [ 0.0000993900000000, 0.0002212600000000, -0.0001238000000000 ] - [ -0.0012314000000000, -0.0001393000000000, 0.0008710100000000 ] - [ -0.0010175800000000, 0.0000000000000000, 0.0006291900000000 ] - [ -0.0012314000000000, 0.0001393000000000, 0.0008710100000000 ] - [ 0.0005354900000000, 0.0000000000000000, -0.0002165200000000 ] - [ 0.0005830600000000, -0.0002059400000000, -0.0003221100000000 ] - [ 0.0005830600000000, 0.0002059400000000, -0.0003221100000000 ] - [ 0.0002629800000000, 0.0000000000000000, -0.0000987700000000 ] - [ 0.0002606700000000, -0.0001119400000000, 0.0000805400000000 ] - [ 0.0002606700000000, 0.0001119400000000, 0.0000805400000000 ] - [ 0.0006285900000000, -0.0000842500000000, 0.0020919700000000 ] - [ 0.0003462100000000, 0.0000000000000000, 0.0019272400000000 ] - [ 0.0006285900000000, 0.0000842500000000, 0.0020919700000000 ] - [ 0.0019577200000000, -0.0002970000000000, -0.0049250500000000 ] - [ 0.0018629100000000, 0.0000000000000000, -0.0047116900000000 ] - [ 0.0019577200000000, 0.0002970000000000, -0.0049250500000000 ] - [ -0.0007693900000000, 0.0000000000000000, 0.0011594500000000 ] - [ 0.0023735800000000, 0.0005873300000000, -0.0007701000000000 ] - [ 0.0023735800000000, -0.0005873300000000, -0.0007701000000000 ] - [ 0.0038722000000000, 0.0000000000000000, -0.0011291200000000 ] - [ 0.0008337900000000, 0.0002888700000000, -0.0007567500000000 ] - [ 0.0008337900000000, -0.0002888700000000, -0.0007567500000000 ] - [ -0.0013528500000000, 0.0000000000000000, -0.0059215300000000 ] - [ -0.0005123200000000, -0.0014670800000000, -0.0028952700000000 ] - [ -0.0005123200000000, 0.0014670800000000, -0.0028952700000000 ] - [ 0.0015301400000000, -0.0003259700000000, 0.0015636200000000 ] - [ 0.0007920300000000, 0.0000000000000000, 0.0009728700000000 ] - [ 0.0015301400000000, 0.0003259700000000, 0.0015636200000000 ]- atom: 13 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0062472100000000, -0.0144477900000000, -0.0145127000000000 ] - [ 0.0002082100000000, 0.0000000000000000, 0.0002232800000000 ] - [ -0.0062472100000000, 0.0144477900000000, -0.0145127000000000 ] - [ -0.0022391500000000, 0.0000000000000000, 0.0022262200000000 ] - [ -0.0002113100000000, 0.0002548100000000, 0.0010443100000000 ] - [ -0.0002113100000000, -0.0002548100000000, 0.0010443100000000 ] - [ -0.0000229600000000, 0.0000000000000000, -0.0003572400000000 ] - [ -0.0004945400000000, -0.0002083500000000, -0.0000693900000000 ] - [ -0.0004945400000000, 0.0002083500000000, -0.0000693900000000 ] - [ 0.0120527600000000, 0.0077217000000000, 0.0056139200000000 ] - [ 0.0017730000000000, 0.0000000000000000, 0.0009719300000000 ] - [ 0.0120527600000000, -0.0077217000000000, 0.0056139200000000 ] - [ -0.0117420500000000, 0.0000000000000000, 0.2187115300000000 ] - [ -0.0006897800000000, 0.0054032900000000, 0.0034378700000000 ] - [ -0.0006897800000000, -0.0054032900000000, 0.0034378700000000 ] - [ -0.0328906500000000, 0.0000000000000000, -0.0706497200000000 ] - [ 0.0002567000000000, 0.0055747700000000, -0.0051263500000000 ] - [ 0.0002567000000000, -0.0055747700000000, -0.0051263500000000 ] - [ 0.0487773000000000, 0.0000000000000000, -0.0634263900000000 ] - [ -0.0069428800000000, -0.0044770700000000, -0.0142171800000000 ] - [ -0.0069428800000000, 0.0044770700000000, -0.0142171800000000 ] - [ -0.0167516000000000, 0.0211196100000000, 0.0049673500000000 ] - [ -0.0033107900000000, 0.0000000000000000, 0.0002478900000000 ] - [ -0.0167516000000000, -0.0211196100000000, 0.0049673500000000 ] - [ -0.0006379600000000, 0.0012452700000000, -0.0100931700000000 ] - [ 0.0007105000000000, 0.0000000000000000, -0.0011134800000000 ] - [ -0.0006379600000000, -0.0012452700000000, -0.0100931700000000 ] - [ -0.0054877600000000, -0.0059474800000000, 0.0118861600000000 ] - [ -0.0075434600000000, 0.0000000000000000, 0.0089790600000000 ] - [ -0.0054877600000000, 0.0059474800000000, 0.0118861600000000 ] - [ -0.0002490600000000, -0.0001515800000000, -0.0000308900000000 ] - [ -0.0006215200000000, 0.0000000000000000, -0.0006871600000000 ] - [ -0.0002490600000000, 0.0001515800000000, -0.0000308900000000 ] - [ -0.0007383000000000, -0.0001274400000000, -0.0020771900000000 ] - [ -0.0007824300000000, 0.0000000000000000, -0.0016675200000000 ] - [ -0.0007383000000000, 0.0001274400000000, -0.0020771900000000 ] - [ -0.0054757100000000, -0.0010553800000000, -0.0144144100000000 ] - [ -0.0049119400000000, 0.0000000000000000, -0.0140126900000000 ] - [ -0.0054757100000000, 0.0010553800000000, -0.0144144100000000 ] - [ 0.0002223900000000, 0.0000000000000000, 0.0014098400000000 ] - [ 0.0001133600000000, 0.0000406400000000, -0.0008205200000000 ] - [ 0.0001133600000000, -0.0000406400000000, -0.0008205200000000 ] - [ 0.0009562000000000, 0.0000000000000000, -0.0031154600000000 ] - [ 0.0008095800000000, -0.0002004500000000, -0.0001342800000000 ] - [ 0.0008095800000000, 0.0002004500000000, -0.0001342800000000 ] - [ -0.0232671100000000, 0.0000000000000000, 0.0010359800000000 ] - [ -0.0063611400000000, -0.0017989700000000, 0.0100369000000000 ] - [ -0.0063611400000000, 0.0017989700000000, 0.0100369000000000 ] - [ -0.0134885800000000, 0.0092283900000000, 0.0170000600000000 ] - [ -0.0075066300000000, 0.0000000000000000, 0.0129496100000000 ] - [ -0.0134885800000000, -0.0092283900000000, 0.0170000600000000 ] - [ 0.0049335600000000, 0.0000000000000000, -0.0042594900000000 ] - [ 0.0152590800000000, 0.0017217000000000, -0.0015267200000000 ] - [ 0.0152590800000000, -0.0017217000000000, -0.0015267200000000 ] - [ -0.0056636300000000, 0.0000000000000000, 0.0138695400000000 ] - [ -0.0075363400000000, 0.0005901600000000, 0.0121582200000000 ] - [ -0.0075363400000000, -0.0005901600000000, 0.0121582200000000 ] - [ 0.0168380500000000, 0.0030184000000000, -0.0010014200000000 ] - [ 0.0146871500000000, 0.0000000000000000, -0.0014612100000000 ] - [ 0.0168380500000000, -0.0030184000000000, -0.0010014200000000 ] - [ 0.0159745400000000, 0.0000000000000000, 0.0133191500000000 ] - [ 0.0003603600000000, -0.0016717000000000, 0.0004097600000000 ] - [ 0.0003603600000000, 0.0016717000000000, 0.0004097600000000 ] - [ -0.0050583800000000, 0.0000000000000000, 0.0302689900000000 ] - [ -0.0011224900000000, 0.0006944300000000, 0.0041132600000000 ] - [ -0.0011224900000000, -0.0006944300000000, 0.0041132600000000 ] - [ 0.0202954000000000, 0.0000000000000000, -0.0617978600000000 ] - [ 0.0010841900000000, 0.0000650300000000, -0.0037247900000000 ] - [ 0.0010841900000000, -0.0000650300000000, -0.0037247900000000 ] - [ 0.0006312200000000, -0.0000555700000000, -0.0161831200000000 ] - [ 0.0009890800000000, 0.0000000000000000, -0.0011273200000000 ] - [ 0.0006312200000000, 0.0000555700000000, -0.0161831200000000 ] - [ 0.0054748100000000, -0.0104801000000000, 0.0040838900000000 ] - [ 0.0012440500000000, 0.0000000000000000, 0.0008488500000000 ] - [ 0.0054748100000000, 0.0104801000000000, 0.0040838900000000 ] - [ 0.0042788600000000, 0.0000000000000000, -0.0119477500000000 ] - [ -0.0003082100000000, -0.0032427300000000, 0.0015430100000000 ] - [ -0.0003082100000000, 0.0032427300000000, 0.0015430100000000 ] - [ 0.0055855300000000, 0.0000000000000000, 0.0067900300000000 ] - [ 0.0024278400000000, -0.0003759600000000, -0.0023263200000000 ] - [ 0.0024278400000000, 0.0003759600000000, -0.0023263200000000 ] - [ 0.0066190700000000, -0.0001902100000000, -0.0084687400000000 ] - [ 0.0029422400000000, 0.0000000000000000, -0.0031966200000000 ] - [ 0.0066190700000000, 0.0001902100000000, -0.0084687400000000 ] - [ 0.0024445500000000, -0.0014150100000000, 0.0048838700000000 ] - [ 0.0005826100000000, 0.0000000000000000, 0.0010791900000000 ] - [ 0.0024445500000000, 0.0014150100000000, 0.0048838700000000 ] - [ 0.0012713700000000, 0.0005076900000000, 0.0004915700000000 ] - [ 0.0012818300000000, 0.0000000000000000, -0.0016664000000000 ] - [ 0.0012713700000000, -0.0005076900000000, 0.0004915700000000 ] - [ -0.0183898600000000, 0.0000000000000000, -0.0326711700000000 ] - [ -0.0011745100000000, -0.0002564800000000, -0.0014796700000000 ] - [ -0.0011745100000000, 0.0002564800000000, -0.0014796700000000 ] - [ 0.0007270700000000, -0.0000830200000000, 0.0006003100000000 ] - [ 0.0005116300000000, 0.0000000000000000, 0.0005959900000000 ] - [ 0.0007270700000000, 0.0000830200000000, 0.0006003100000000 ] - [ 0.0004245700000000, 0.0002240800000000, 0.0010558500000000 ] - [ 0.0003140800000000, 0.0000000000000000, 0.0006446300000000 ] - [ 0.0004245700000000, -0.0002240800000000, 0.0010558500000000 ] - [ -0.0004190200000000, 0.0001414100000000, -0.0000890600000000 ] - [ -0.0006392200000000, 0.0000000000000000, 0.0001577200000000 ] - [ -0.0004190200000000, -0.0001414100000000, -0.0000890600000000 ] - [ 0.0002611200000000, 0.0000000000000000, -0.0008352000000000 ] - [ 0.0002106300000000, 0.0002075500000000, -0.0007315100000000 ] - [ 0.0002106300000000, -0.0002075500000000, -0.0007315100000000 ] - [ 0.0001962800000000, 0.0000000000000000, 0.0007998600000000 ] - [ 0.0001938400000000, 0.0001142600000000, 0.0006157000000000 ] - [ 0.0001938400000000, -0.0001142600000000, 0.0006157000000000 ] - [ -0.0003963600000000, 0.0000889400000000, 0.0018787600000000 ] - [ -0.0001130700000000, 0.0000000000000000, 0.0020446500000000 ] - [ -0.0003963600000000, -0.0000889400000000, 0.0018787600000000 ] - [ 0.0019244800000000, 0.0003052000000000, -0.0039444000000000 ] - [ 0.0020195300000000, 0.0000000000000000, -0.0041608300000000 ] - [ 0.0019244800000000, -0.0003052000000000, -0.0039444000000000 ] - [ 0.0036245600000000, 0.0000000000000000, -0.0044202300000000 ] - [ 0.0004273100000000, -0.0005942100000000, -0.0024634000000000 ] - [ 0.0004273100000000, 0.0005942100000000, -0.0024634000000000 ] - [ -0.0039818200000000, 0.0000000000000000, 0.0013206100000000 ] - [ -0.0009004200000000, -0.0002899200000000, 0.0009405700000000 ] - [ -0.0009004200000000, 0.0002899200000000, 0.0009405700000000 ] - [ 0.0031236100000000, 0.0000000000000000, 0.0010919500000000 ] - [ 0.0022724100000000, 0.0014603500000000, -0.0020203200000000 ] - [ 0.0022724100000000, -0.0014603500000000, -0.0020203200000000 ] - [ 0.0000245300000000, 0.0003260600000000, -0.0000716900000000 ] - [ 0.0007622000000000, 0.0000000000000000, 0.0005190900000000 ] - [ 0.0000245300000000, -0.0003260600000000, -0.0000716900000000 ]- atom: 16 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0010687800000000, 0.0069465400000000, -0.0049691500000000 ] - [ -0.0020501900000000, 0.0000000000000000, 0.0003189600000000 ] - [ 0.0010687800000000, -0.0069465400000000, -0.0049691500000000 ] - [ 0.0048685700000000, 0.0000000000000000, -0.0007501800000000 ] - [ 0.0026140800000000, -0.0007550200000000, 0.0004144900000000 ] - [ 0.0026140800000000, 0.0007550200000000, 0.0004144900000000 ] - [ 0.0029168800000000, 0.0000000000000000, 0.0012522500000000 ] - [ 0.0016860100000000, -0.0003929500000000, 0.0005210400000000 ] - [ 0.0016860100000000, 0.0003929500000000, 0.0005210400000000 ] - [ 0.0080600600000000, 0.0098330600000000, 0.0063187300000000 ] - [ -0.0004881300000000, 0.0000000000000000, 0.0003333200000000 ] - [ 0.0080600600000000, -0.0098330600000000, 0.0063187300000000 ] - [ -0.0364472800000000, 0.0000000000000000, 0.0260864500000000 ] - [ -0.0041679100000000, 0.0033445900000000, -0.0023658500000000 ] - [ -0.0041679100000000, -0.0033445900000000, -0.0023658500000000 ] - [ -0.2594368400000000, 0.0000000000000000, 0.0057230800000000 ] - [ -0.0052200600000000, -0.0053041200000000, -0.0020502100000000 ] - [ -0.0052200600000000, 0.0053041200000000, -0.0020502100000000 ] - [ -0.0369159100000000, 0.0000000000000000, -0.0087578300000000 ] - [ -0.0076182400000000, -0.0003562700000000, -0.0124852600000000 ] - [ -0.0076182400000000, 0.0003562700000000, -0.0124852600000000 ] - [ -0.0009168300000000, -0.0159673600000000, -0.0142796500000000 ] - [ -0.0016333600000000, 0.0000000000000000, -0.0023666500000000 ] - [ -0.0009168300000000, 0.0159673600000000, -0.0142796500000000 ] - [ 0.0103763100000000, -0.0270964600000000, 0.0117771600000000 ] - [ 0.0019618300000000, 0.0000000000000000, 0.0023967300000000 ] - [ 0.0103763100000000, 0.0270964600000000, 0.0117771600000000 ] - [ -0.0063198300000000, 0.0001681600000000, 0.0096464700000000 ] - [ -0.0059726000000000, 0.0000000000000000, 0.0091147300000000 ] - [ -0.0063198300000000, -0.0001681600000000, 0.0096464700000000 ] - [ 0.0028328200000000, 0.0003283700000000, -0.0003296800000000 ] - [ 0.0019975700000000, 0.0000000000000000, -0.0004165100000000 ] - [ 0.0028328200000000, -0.0003283700000000, -0.0003296800000000 ] - [ 0.0016670800000000, 0.0004892200000000, -0.0005813500000000 ] - [ 0.0009683800000000, 0.0000000000000000, -0.0006918500000000 ] - [ 0.0016670800000000, -0.0004892200000000, -0.0005813500000000 ] - [ -0.0021004000000000, 0.0008373100000000, -0.0142189300000000 ] - [ -0.0028894300000000, 0.0000000000000000, -0.0142397000000000 ] - [ -0.0021004000000000, -0.0008373100000000, -0.0142189300000000 ] - [ 0.0043830600000000, 0.0000000000000000, 0.0009209800000000 ] - [ 0.0013237600000000, 0.0006815600000000, -0.0004983200000000 ] - [ 0.0013237600000000, -0.0006815600000000, -0.0004983200000000 ] - [ 0.0056075100000000, 0.0000000000000000, 0.0005132700000000 ] - [ 0.0016870200000000, 0.0008064400000000, 0.0014678400000000 ] - [ 0.0016870200000000, -0.0008064400000000, 0.0014678400000000 ] - [ -0.0036774800000000, 0.0000000000000000, 0.0093333600000000 ] - [ -0.0079388400000000, 0.0013311000000000, 0.0079463500000000 ] - [ -0.0079388400000000, -0.0013311000000000, 0.0079463500000000 ] - [ -0.0025088900000000, -0.0000426500000000, 0.0080567800000000 ] - [ -0.0069774300000000, 0.0000000000000000, 0.0111569800000000 ] - [ -0.0025088900000000, 0.0000426500000000, 0.0080567800000000 ] - [ 0.0188349200000000, 0.0000000000000000, 0.0000829400000000 ] - [ 0.0151670400000000, 0.0004886000000000, -0.0007759000000000 ] - [ 0.0151670400000000, -0.0004886000000000, -0.0007759000000000 ] - [ -0.0093297600000000, 0.0000000000000000, 0.0122661400000000 ] - [ -0.0080612500000000, -0.0004787700000000, 0.0120590600000000 ] - [ -0.0080612500000000, 0.0004787700000000, 0.0120590600000000 ] - [ 0.0137887300000000, -0.0012817400000000, -0.0018673100000000 ] - [ 0.0148578000000000, 0.0000000000000000, -0.0010358400000000 ] - [ 0.0137887300000000, 0.0012817400000000, -0.0018673100000000 ] - [ 0.1007431500000000, 0.0000000000000000, 0.0544195900000000 ] - [ 0.0041188000000000, -0.0009168400000000, 0.0035553400000000 ] - [ 0.0041188000000000, 0.0009168400000000, 0.0035553400000000 ] - [ 0.0770941300000000, 0.0000000000000000, -0.0742060700000000 ] - [ 0.0031909200000000, -0.0005768400000000, -0.0018421800000000 ] - [ 0.0031909200000000, 0.0005768400000000, -0.0018421800000000 ] - [ 0.0110133900000000, 0.0000000000000000, -0.0059354000000000 ] - [ 0.0019613700000000, -0.0008342500000000, -0.0013469000000000 ] - [ 0.0019613700000000, 0.0008342500000000, -0.0013469000000000 ] - [ 0.0082591400000000, -0.0061100700000000, 0.0002215100000000 ] - [ 0.0020019300000000, 0.0000000000000000, 0.0005168600000000 ] - [ 0.0082591400000000, 0.0061100700000000, 0.0002215100000000 ] - [ 0.0201141600000000, -0.0051428600000000, -0.0001263100000000 ] - [ -0.0002322000000000, 0.0000000000000000, 0.0009928400000000 ] - [ 0.0201141600000000, 0.0051428600000000, -0.0001263100000000 ] - [ 0.0161597400000000, 0.0000000000000000, 0.0101122500000000 ] - [ 0.0019175600000000, 0.0022929900000000, 0.0033750800000000 ] - [ 0.0019175600000000, -0.0022929900000000, 0.0033750800000000 ] - [ 0.0195559400000000, 0.0000000000000000, -0.0111567800000000 ] - [ 0.0035525900000000, 0.0038180500000000, -0.0046785500000000 ] - [ 0.0035525900000000, -0.0038180500000000, -0.0046785500000000 ] - [ -0.0005948000000000, 0.0008962300000000, 0.0007246000000000 ] - [ 0.0010877400000000, 0.0000000000000000, -0.0014678800000000 ] - [ -0.0005948000000000, -0.0008962300000000, 0.0007246000000000 ] - [ -0.0007171900000000, 0.0034222400000000, 0.0027145200000000 ] - [ -0.0002953400000000, 0.0000000000000000, 0.0007402400000000 ] - [ -0.0007171900000000, -0.0034222400000000, 0.0027145200000000 ] - [ -0.0018744000000000, 0.0013845800000000, -0.0068323700000000 ] - [ -0.0002018200000000, 0.0000000000000000, -0.0032499500000000 ] - [ -0.0018744000000000, -0.0013845800000000, -0.0068323700000000 ] - [ 0.0010964000000000, 0.0000000000000000, -0.0042965600000000 ] - [ 0.0029883400000000, -0.0010448300000000, 0.0015702100000000 ] - [ 0.0029883400000000, 0.0010448300000000, 0.0015702100000000 ] - [ -0.0017714400000000, 0.0000772400000000, -0.0003429000000000 ] - [ -0.0012307500000000, 0.0000000000000000, -0.0002299100000000 ] - [ -0.0017714400000000, -0.0000772400000000, -0.0003429000000000 ] - [ -0.0011463900000000, -0.0000517800000000, 0.0006040600000000 ] - [ -0.0006717000000000, 0.0000000000000000, 0.0006136800000000 ] - [ -0.0011463900000000, 0.0000517800000000, 0.0006040600000000 ] - [ -0.0027055500000000, -0.0000580500000000, 0.0013072900000000 ] - [ -0.0022406700000000, 0.0000000000000000, 0.0010109700000000 ] - [ -0.0027055500000000, 0.0000580500000000, 0.0013072900000000 ] - [ -0.0014654200000000, 0.0000000000000000, -0.0013073800000000 ] - [ -0.0007207100000000, -0.0001696300000000, -0.0009952600000000 ] - [ -0.0007207100000000, 0.0001696300000000, -0.0009952600000000 ] - [ -0.0015339400000000, 0.0000000000000000, 0.0003570700000000 ] - [ -0.0005262600000000, -0.0002065900000000, 0.0003180000000000 ] - [ -0.0005262600000000, 0.0002065900000000, 0.0003180000000000 ] - [ -0.0013977200000000, -0.0007750400000000, 0.0016348100000000 ] - [ -0.0007813200000000, 0.0000000000000000, 0.0017733100000000 ] - [ -0.0013977200000000, 0.0007750400000000, 0.0016348100000000 ] - [ 0.0009074100000000, -0.0009181600000000, -0.0044853600000000 ] - [ 0.0013536100000000, 0.0000000000000000, -0.0045566400000000 ] - [ 0.0009074100000000, 0.0009181600000000, -0.0044853600000000 ] - [ -0.0005114800000000, 0.0000000000000000, -0.0019026800000000 ] - [ 0.0002600300000000, -0.0011057200000000, -0.0017714500000000 ] - [ 0.0002600300000000, 0.0011057200000000, -0.0017714500000000 ] - [ -0.0052905500000000, 0.0000000000000000, -0.0001306800000000 ] - [ -0.0009688400000000, -0.0009215900000000, 0.0002106100000000 ] - [ -0.0009688400000000, 0.0009215900000000, 0.0002106100000000 ] - [ -0.0023819500000000, 0.0000000000000000, -0.0022058000000000 ] - [ 0.0005524700000000, -0.0008605700000000, -0.0025554900000000 ] - [ 0.0005524700000000, 0.0008605700000000, -0.0025554900000000 ] - [ -0.0019793500000000, -0.0001658300000000, -0.0005350100000000 ] - [ -0.0015261900000000, 0.0000000000000000, -0.0001527800000000 ] - [ -0.0019793500000000, 0.0001658300000000, -0.0005350100000000 ]- atom: 16 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0018719700000000, -0.0069967300000000, 0.0051503100000000 ] - [ 0.0012724000000000, 0.0000000000000000, -0.0001394800000000 ] - [ -0.0018719700000000, 0.0069967300000000, 0.0051503100000000 ] - [ -0.0034942900000000, 0.0000000000000000, 0.0020734500000000 ] - [ -0.0011947300000000, 0.0007670400000000, 0.0008821100000000 ] - [ -0.0011947300000000, -0.0007670400000000, 0.0008821100000000 ] - [ -0.0037266000000000, 0.0000000000000000, -0.0010885800000000 ] - [ -0.0024850600000000, 0.0003972700000000, -0.0003478800000000 ] - [ -0.0024850600000000, -0.0003972700000000, -0.0003478800000000 ] - [ -0.0066256700000000, -0.0098404900000000, -0.0049898400000000 ] - [ 0.0019217100000000, 0.0000000000000000, 0.0009578400000000 ] - [ -0.0066256700000000, 0.0098404900000000, -0.0049898400000000 ] - [ 0.0355186000000000, 0.0000000000000000, -0.0283549700000000 ] - [ 0.0029871500000000, -0.0033683500000000, 0.0003603100000000 ] - [ 0.0029871500000000, 0.0033683500000000, 0.0003603100000000 ] - [ 0.2542869400000000, 0.0000000000000000, -0.0091719000000000 ] - [ 0.0040528000000000, 0.0052824500000000, -0.0003217300000000 ] - [ 0.0040528000000000, -0.0052824500000000, -0.0003217300000000 ] - [ 0.0281319400000000, 0.0000000000000000, -0.0194923400000000 ] - [ -0.0015896300000000, 0.0003553800000000, -0.0157845300000000 ] - [ -0.0015896300000000, -0.0003553800000000, -0.0157845300000000 ] - [ -0.0006606900000000, 0.0162101000000000, 0.0132104800000000 ] - [ -0.0000208000000000, 0.0000000000000000, 0.0011805400000000 ] - [ -0.0006606900000000, -0.0162101000000000, 0.0132104800000000 ] - [ -0.0086840000000000, 0.0275513700000000, -0.0088115600000000 ] - [ -0.0002230000000000, 0.0000000000000000, 0.0007059000000000 ] - [ -0.0086840000000000, -0.0275513700000000, -0.0088115600000000 ] - [ -0.0085464000000000, -0.0001816900000000, 0.0064234800000000 ] - [ -0.0088818700000000, 0.0000000000000000, 0.0069609700000000 ] - [ -0.0085464000000000, 0.0001816900000000, 0.0064234800000000 ] - [ -0.0040592900000000, -0.0003275200000000, -0.0016732000000000 ] - [ -0.0032218500000000, 0.0000000000000000, -0.0015912900000000 ] - [ -0.0040592900000000, 0.0003275200000000, -0.0016732000000000 ] - [ -0.0028499200000000, -0.0004895000000000, -0.0018173500000000 ] - [ -0.0021515600000000, 0.0000000000000000, -0.0017034700000000 ] - [ -0.0028499200000000, 0.0004895000000000, -0.0018173500000000 ] - [ -0.0071587100000000, -0.0008424600000000, -0.0140335700000000 ] - [ -0.0063633600000000, 0.0000000000000000, -0.0140104000000000 ] - [ -0.0071587100000000, 0.0008424600000000, -0.0140335700000000 ] - [ -0.0060842700000000, 0.0000000000000000, -0.0020981900000000 ] - [ -0.0030206800000000, -0.0006824000000000, -0.0006841100000000 ] - [ -0.0030206800000000, 0.0006824000000000, -0.0006841100000000 ] - [ -0.0038951400000000, 0.0000000000000000, 0.0025588400000000 ] - [ 0.0000359300000000, -0.0008086600000000, 0.0016204500000000 ] - [ 0.0000359300000000, 0.0008086600000000, 0.0016204500000000 ] - [ -0.0112301500000000, 0.0000000000000000, 0.0067306900000000 ] - [ -0.0069211100000000, -0.0013390800000000, 0.0081360800000000 ] - [ -0.0069211100000000, 0.0013390800000000, 0.0081360800000000 ] - [ -0.0124737600000000, 0.0000254300000000, 0.0160962300000000 ] - [ -0.0079540800000000, 0.0000000000000000, 0.0129457100000000 ] - [ -0.0124737600000000, -0.0000254300000000, 0.0160962300000000 ] - [ 0.0111878900000000, 0.0000000000000000, -0.0019251600000000 ] - [ 0.0149119500000000, -0.0004849700000000, -0.0010408000000000 ] - [ 0.0149119500000000, 0.0004849700000000, -0.0010408000000000 ] - [ -0.0055743900000000, 0.0000000000000000, 0.0118358800000000 ] - [ -0.0068533800000000, 0.0004800400000000, 0.0120404400000000 ] - [ -0.0068533800000000, -0.0004800400000000, 0.0120404400000000 ] - [ 0.0163101000000000, 0.0012905300000000, 0.0000614900000000 ] - [ 0.0152312200000000, 0.0000000000000000, -0.0007731500000000 ] - [ 0.0163101000000000, -0.0012905300000000, 0.0000614900000000 ] - [ -0.0967037700000000, 0.0000000000000000, -0.0490691000000000 ] - [ -0.0037820300000000, 0.0009124900000000, -0.0026336800000000 ] - [ -0.0037820300000000, -0.0009124900000000, -0.0026336800000000 ] - [ -0.0755077600000000, 0.0000000000000000, 0.0722539600000000 ] - [ -0.0026807100000000, 0.0005766100000000, 0.0027537400000000 ] - [ -0.0026807100000000, -0.0005766100000000, 0.0027537400000000 ] - [ -0.0128058400000000, 0.0000000000000000, 0.0068068300000000 ] - [ -0.0036568400000000, 0.0008402300000000, 0.0021578500000000 ] - [ -0.0036568400000000, -0.0008402300000000, 0.0021578500000000 ] - [ -0.0075295800000000, 0.0061519100000000, -0.0012977400000000 ] - [ -0.0012249700000000, 0.0000000000000000, -0.0015758100000000 ] - [ -0.0075295800000000, -0.0061519100000000, -0.0012977400000000 ] - [ -0.0195581800000000, 0.0051892700000000, 0.0008375700000000 ] - [ 0.0006565600000000, 0.0000000000000000, -0.0002967800000000 ] - [ -0.0195581800000000, -0.0051892700000000, 0.0008375700000000 ] - [ -0.0160673000000000, 0.0000000000000000, -0.0060335100000000 ] - [ -0.0017172600000000, -0.0023171600000000, 0.0005977200000000 ] - [ -0.0017172600000000, 0.0023171600000000, 0.0005977200000000 ] - [ -0.0167477400000000, 0.0000000000000000, 0.0016768300000000 ] - [ 0.0002981500000000, -0.0038768600000000, -0.0042022900000000 ] - [ 0.0002981500000000, 0.0038768600000000, -0.0042022900000000 ] - [ 0.0034078700000000, -0.0009129800000000, -0.0039572500000000 ] - [ 0.0017074100000000, 0.0000000000000000, -0.0017410800000000 ] - [ 0.0034078700000000, 0.0009129800000000, -0.0039572500000000 ] - [ 0.0006489500000000, -0.0034850700000000, -0.0025711600000000 ] - [ 0.0002265700000000, 0.0000000000000000, -0.0005685200000000 ] - [ 0.0006489500000000, 0.0034850700000000, -0.0025711600000000 ] - [ 0.0036571800000000, -0.0014019700000000, 0.0019443500000000 ] - [ 0.0019818700000000, 0.0000000000000000, -0.0016655600000000 ] - [ 0.0036571800000000, 0.0014019700000000, 0.0019443500000000 ] - [ 0.0004828600000000, 0.0000000000000000, 0.0058499900000000 ] - [ -0.0014584600000000, 0.0010517600000000, -0.0000894400000000 ] - [ -0.0014584600000000, -0.0010517600000000, -0.0000894400000000 ] - [ 0.0021240600000000, -0.0000800300000000, 0.0012698300000000 ] - [ 0.0015766700000000, 0.0000000000000000, 0.0011567300000000 ] - [ 0.0021240600000000, 0.0000800300000000, 0.0012698300000000 ] - [ 0.0016719000000000, 0.0000516300000000, 0.0003225900000000 ] - [ 0.0011928400000000, 0.0000000000000000, 0.0003120100000000 ] - [ 0.0016719000000000, -0.0000516300000000, 0.0003225900000000 ] - [ 0.0010504700000000, 0.0000579400000000, -0.0005179000000000 ] - [ 0.0005841800000000, 0.0000000000000000, -0.0002208800000000 ] - [ 0.0010504700000000, -0.0000579400000000, -0.0005179000000000 ] - [ 0.0022649800000000, 0.0000000000000000, 0.0002569800000000 ] - [ 0.0015190500000000, 0.0001693100000000, -0.0000551100000000 ] - [ 0.0015190500000000, -0.0001693100000000, -0.0000551100000000 ] - [ 0.0019976400000000, 0.0000000000000000, 0.0003395200000000 ] - [ 0.0009864300000000, 0.0002062100000000, 0.0003773200000000 ] - [ 0.0009864300000000, -0.0002062100000000, 0.0003773200000000 ] - [ 0.0016373300000000, 0.0007759500000000, 0.0023370400000000 ] - [ 0.0010188600000000, 0.0000000000000000, 0.0021984700000000 ] - [ 0.0016373300000000, -0.0007759500000000, 0.0023370400000000 ] - [ 0.0029811300000000, 0.0009214700000000, -0.0043880800000000 ] - [ 0.0025333700000000, 0.0000000000000000, -0.0043177300000000 ] - [ 0.0029811300000000, -0.0009214700000000, -0.0043880800000000 ] - [ 0.0033363700000000, 0.0000000000000000, -0.0013240900000000 ] - [ 0.0025568700000000, 0.0011114600000000, -0.0014482400000000 ] - [ 0.0025568700000000, -0.0011114600000000, -0.0014482400000000 ] - [ 0.0052237900000000, 0.0000000000000000, 0.0003048600000000 ] - [ 0.0009127100000000, 0.0009240700000000, -0.0000314600000000 ] - [ 0.0009127100000000, -0.0009240700000000, -0.0000314600000000 ] - [ 0.0041937200000000, 0.0000000000000000, -0.0026929400000000 ] - [ 0.0012336400000000, 0.0008669400000000, -0.0023564600000000 ] - [ 0.0012336400000000, -0.0008669400000000, -0.0023564600000000 ] - [ 0.0035289500000000, 0.0001683500000000, 0.0020255300000000 ] - [ 0.0030812600000000, 0.0000000000000000, 0.0016458500000000 ] - [ 0.0035289500000000, -0.0001683500000000, 0.0020255300000000 ]- atom: 16 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025643200000000, -0.0012565900000000, -0.0031064300000000 ] - [ -0.0003820100000000, 0.0035329600000000, 0.0000839000000000 ] - [ -0.0033666400000000, -0.0011678200000000, 0.0033138300000000 ] - [ 0.0007048500000000, -0.0031765600000000, 0.0006481700000000 ] - [ -0.0006420300000000, 0.0015870300000000, 0.0009578100000000 ] - [ 0.0020545300000000, 0.0015798800000000, 0.0003358300000000 ] - [ -0.0004043000000000, -0.0018578300000000, 0.0000840400000000 ] - [ -0.0012372900000000, 0.0009282400000000, -0.0001874400000000 ] - [ 0.0004316300000000, 0.0009252200000000, 0.0003583000000000 ] - [ 0.0054123700000000, -0.0008973900000000, 0.0037745000000000 ] - [ 0.0007266200000000, 0.0030850000000000, 0.0006501800000000 ] - [ -0.0040004000000000, -0.0008185100000000, -0.0024946800000000 ] - [ -0.0004748000000000, -0.0109306600000000, -0.0011523700000000 ] - [ -0.0007366600000000, 0.0046658800000000, 0.0046019100000000 ] - [ -0.0004312300000000, 0.0047031900000000, -0.0065512800000000 ] - [ 0.0006852300000000, -0.1375714000000000, -0.0014835200000000 ] - [ 0.0047176000000000, 0.0416618200000000, -0.0026542200000000 ] - [ -0.0058760200000000, 0.0413240100000000, 0.0002718700000000 ] - [ -0.0044533300000000, -0.0092101600000000, -0.0140155000000000 ] - [ -0.0080595900000000, 0.0038930500000000, -0.0181842100000000 ] - [ -0.0011681900000000, 0.0039059300000000, -0.0101062800000000 ] - [ -0.0234361700000000, -0.0019406700000000, 0.0311871700000000 ] - [ -0.0008390800000000, 0.0092876800000000, -0.0005835500000000 ] - [ 0.0215606200000000, -0.0020109700000000, -0.0320233300000000 ] - [ -0.0247148700000000, -0.0020129900000000, -0.0241268400000000 ] - [ 0.0008590200000000, 0.0089766100000000, 0.0015367000000000 ] - [ 0.0261514900000000, -0.0020793400000000, 0.0269355300000000 ] - [ -0.0088200300000000, -0.0024242600000000, 0.0080633900000000 ] - [ -0.0074322700000000, 0.0044958200000000, 0.0080404600000000 ] - [ -0.0060421800000000, -0.0024058400000000, 0.0080230000000000 ] - [ -0.0019248500000000, -0.0004349400000000, -0.0013207900000000 ] - [ -0.0006150000000000, 0.0008605800000000, -0.0010003500000000 ] - [ 0.0006891400000000, -0.0004315700000000, -0.0006761400000000 ] - [ -0.0010793100000000, -0.0003186200000000, -0.0013138800000000 ] - [ -0.0005879500000000, 0.0006451700000000, -0.0012007100000000 ] - [ -0.0001006700000000, -0.0003131900000000, -0.0010903300000000 ] - [ -0.0048952100000000, -0.0003847400000000, -0.0140849600000000 ] - [ -0.0046313700000000, 0.0007536200000000, -0.0141271900000000 ] - [ -0.0043778100000000, -0.0003760900000000, -0.0141717200000000 ] - [ -0.0008651000000000, -0.0008008000000000, -0.0006003600000000 ] - [ -0.0002763200000000, 0.0003940200000000, -0.0004320400000000 ] - [ -0.0014245300000000, 0.0004005000000000, -0.0007521400000000 ] - [ 0.0008380800000000, -0.0007924600000000, 0.0015470300000000 ] - [ 0.0017994600000000, 0.0003848900000000, 0.0014677000000000 ] - [ -0.0000784800000000, 0.0003946700000000, 0.0016186900000000 ] - [ -0.0074421900000000, -0.0011816800000000, 0.0080405700000000 ] - [ -0.0059292300000000, 0.0005839400000000, 0.0086501000000000 ] - [ -0.0089191800000000, 0.0005983500000000, 0.0074348000000000 ] - [ -0.0076234900000000, 0.0024500200000000, 0.0169659800000000 ] - [ -0.0074618700000000, -0.0044586800000000, 0.0120552900000000 ] - [ -0.0073511800000000, 0.0023995900000000, 0.0071697900000000 ] - [ 0.0150158700000000, 0.0046776700000000, -0.0009224500000000 ] - [ 0.0163069200000000, -0.0022708700000000, -0.0004034800000000 ] - [ 0.0137757900000000, -0.0022778000000000, -0.0014146100000000 ] - [ -0.0074504800000000, 0.0005714100000000, 0.0120467000000000 ] - [ -0.0077446700000000, -0.0002817100000000, 0.0120605600000000 ] - [ -0.0071684000000000, -0.0002884600000000, 0.0120364600000000 ] - [ 0.0147421700000000, 0.0005245200000000, -0.0011513500000000 ] - [ 0.0150449600000000, -0.0010373000000000, -0.0009043000000000 ] - [ 0.0153587700000000, 0.0005135600000000, -0.0006528400000000 ] - [ -0.0001312900000000, 0.0146211500000000, 0.0002662400000000 ] - [ -0.0039101900000000, -0.0042086100000000, -0.0063204700000000 ] - [ 0.0042143500000000, -0.0041797900000000, 0.0072083700000000 ] - [ 0.0000055000000000, 0.0169803000000000, 0.0007540000000000 ] - [ -0.0018879600000000, -0.0039368200000000, 0.0077317000000000 ] - [ 0.0023834000000000, -0.0039114600000000, -0.0067891100000000 ] - [ -0.0008710600000000, 0.0020967100000000, 0.0004083900000000 ] - [ -0.0004497000000000, -0.0009976300000000, -0.0000742300000000 ] - [ -0.0012434200000000, -0.0010128000000000, 0.0008808700000000 ] - [ -0.0014680000000000, 0.0029848100000000, -0.0047173200000000 ] - [ 0.0003894100000000, -0.0055745500000000, -0.0005349000000000 ] - [ 0.0021760900000000, 0.0028831200000000, 0.0036399100000000 ] - [ 0.0064799200000000, 0.0209286500000000, -0.0008667000000000 ] - [ 0.0002341000000000, -0.0167749900000000, 0.0003444400000000 ] - [ -0.0067431300000000, 0.0171957500000000, 0.0017203800000000 ] - [ 0.0001865200000000, 0.0190384900000000, 0.0017934000000000 ] - [ 0.0022150600000000, -0.0073700300000000, -0.0020582200000000 ] - [ -0.0019885600000000, -0.0073459800000000, 0.0059989100000000 ] - [ 0.0021321600000000, 0.0179000000000000, -0.0042749900000000 ] - [ 0.0059740900000000, -0.0075004500000000, -0.0006203500000000 ] - [ -0.0020785500000000, -0.0074608200000000, -0.0082319800000000 ] - [ 0.0083764400000000, 0.0009151600000000, -0.0078633100000000 ] - [ 0.0014058200000000, -0.0016296900000000, -0.0016106300000000 ] - [ -0.0055084700000000, 0.0009215800000000, 0.0045851200000000 ] - [ 0.0076227500000000, 0.0008448000000000, -0.0006283000000000 ] - [ -0.0000289300000000, -0.0015571400000000, 0.0000868600000000 ] - [ -0.0076140100000000, 0.0008406700000000, 0.0007954400000000 ] - [ 0.0058027500000000, 0.0005347000000000, 0.0033475700000000 ] - [ 0.0008938300000000, -0.0012427400000000, -0.0024533200000000 ] - [ -0.0039855600000000, 0.0005498500000000, -0.0082040200000000 ] - [ 0.0007742700000000, 0.0014271700000000, 0.0007517100000000 ] - [ -0.0012322200000000, -0.0006642900000000, -0.0007421800000000 ] - [ 0.0027467300000000, -0.0006796500000000, 0.0022120900000000 ] - [ 0.0006985400000000, 0.0003034800000000, 0.0005820000000000 ] - [ 0.0001755600000000, -0.0006062600000000, 0.0004640100000000 ] - [ -0.0003426300000000, 0.0003029400000000, 0.0003470400000000 ] - [ 0.0005787100000000, 0.0001935800000000, 0.0004494600000000 ] - [ 0.0002620500000000, -0.0003907800000000, 0.0004617100000000 ] - [ -0.0000501700000000, 0.0001920500000000, 0.0004747500000000 ] - [ -0.0004827200000000, 0.0001812400000000, 0.0001058600000000 ] - [ -0.0008275000000000, -0.0003630300000000, 0.0003953000000000 ] - [ -0.0011670300000000, 0.0001799000000000, 0.0006802200000000 ] - [ 0.0004037000000000, 0.0008849000000000, -0.0005230800000000 ] - [ 0.0004490400000000, -0.0004401900000000, -0.0005480900000000 ] - [ 0.0003525100000000, -0.0004424000000000, -0.0005009700000000 ] - [ 0.0002359400000000, 0.0005882200000000, 0.0003475000000000 ] - [ 0.0000595400000000, -0.0002967400000000, 0.0003600600000000 ] - [ 0.0004019900000000, -0.0002995100000000, 0.0003347500000000 ] - [ 0.0002458100000000, 0.0003189300000000, 0.0020525500000000 ] - [ 0.0001199200000000, -0.0006327100000000, 0.0019858800000000 ] - [ -0.0000006900000000, 0.0003109300000000, 0.0019208800000000 ] - [ 0.0019699800000000, 0.0003319700000000, -0.0043936000000000 ] - [ 0.0019442800000000, -0.0006550600000000, -0.0044374900000000 ] - [ 0.0019229700000000, 0.0003217500000000, -0.0044817400000000 ] - [ 0.0014107600000000, 0.0006997800000000, -0.0016076900000000 ] - [ 0.0011187100000000, -0.0003502300000000, -0.0016328400000000 ] - [ 0.0017015200000000, -0.0003653600000000, -0.0015845700000000 ] - [ -0.0000076400000000, 0.0007829200000000, 0.0000915100000000 ] - [ -0.0008133100000000, -0.0003637500000000, 0.0000727400000000 ] - [ 0.0007554700000000, -0.0003724400000000, 0.0001056400000000 ] - [ 0.0009118300000000, 0.0008844800000000, -0.0024607600000000 ] - [ 0.0000116600000000, -0.0004296900000000, -0.0025003000000000 ] - [ 0.0017696200000000, -0.0004418800000000, -0.0024122700000000 ] - [ 0.0025401000000000, 0.0004213800000000, 0.0017400500000000 ] - [ 0.0007819000000000, -0.0007745700000000, 0.0007482200000000 ] - [ -0.0009776000000000, 0.0004157300000000, -0.0002430900000000 ]- atom: 16 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0082523000000000, -0.0106862900000000, 0.0105855900000000 ] - [ -0.0007475800000000, 0.0000000000000000, 0.0005785600000000 ] - [ -0.0082523000000000, 0.0106862900000000, 0.0105855900000000 ] - [ -0.0031522100000000, 0.0000000000000000, 0.0011569000000000 ] - [ 0.0001633000000000, 0.0004960000000000, 0.0009638300000000 ] - [ 0.0001633000000000, -0.0004960000000000, 0.0009638300000000 ] - [ 0.0019161000000000, 0.0000000000000000, 0.0005642500000000 ] - [ 0.0006062600000000, -0.0004260100000000, 0.0001128700000000 ] - [ 0.0006062600000000, 0.0004260100000000, 0.0001128700000000 ] - [ 0.0081276900000000, 0.0074948500000000, 0.0025740600000000 ] - [ 0.0009932100000000, 0.0000000000000000, 0.0006083700000000 ] - [ 0.0081276900000000, -0.0074948500000000, 0.0025740600000000 ] - [ -0.0061721700000000, 0.0000000000000000, 0.0625457400000000 ] - [ -0.0006379000000000, 0.0060900000000000, 0.0030357700000000 ] - [ -0.0006379000000000, -0.0060900000000000, 0.0030357700000000 ] - [ 0.0413224300000000, 0.0000000000000000, -0.3219987200000000 ] - [ -0.0007625900000000, 0.0021798300000000, -0.0051068000000000 ] - [ -0.0007625900000000, -0.0021798300000000, -0.0051068000000000 ] - [ 0.0247899600000000, 0.0000000000000000, 0.0398607600000000 ] - [ -0.0068652800000000, -0.0046263900000000, -0.0128677200000000 ] - [ -0.0068652800000000, 0.0046263900000000, -0.0128677200000000 ] - [ -0.0173615500000000, 0.0315903000000000, 0.0012786500000000 ] - [ -0.0033786400000000, 0.0000000000000000, -0.0004802500000000 ] - [ -0.0173615500000000, -0.0315903000000000, 0.0012786500000000 ] - [ 0.0076276100000000, -0.0191499900000000, -0.0088788800000000 ] - [ 0.0016436600000000, 0.0000000000000000, -0.0009718600000000 ] - [ 0.0076276100000000, 0.0191499900000000, -0.0088788800000000 ] - [ -0.0066090400000000, -0.0040541800000000, 0.0161575100000000 ] - [ -0.0068896200000000, 0.0000000000000000, 0.0097303600000000 ] - [ -0.0066090400000000, 0.0040541800000000, 0.0161575100000000 ] - [ 0.0011550200000000, 0.0000532300000000, 0.0001195600000000 ] - [ 0.0004073300000000, 0.0000000000000000, -0.0004097000000000 ] - [ 0.0011550200000000, -0.0000532300000000, 0.0001195600000000 ] - [ -0.0002998200000000, 0.0000396600000000, -0.0018600500000000 ] - [ -0.0003124400000000, 0.0000000000000000, -0.0014763700000000 ] - [ -0.0002998200000000, -0.0000396600000000, -0.0018600500000000 ] - [ -0.0038745300000000, -0.0000033600000000, -0.0138977100000000 ] - [ -0.0039859600000000, 0.0000000000000000, -0.0140318800000000 ] - [ -0.0038745300000000, 0.0000033600000000, -0.0138977100000000 ] - [ 0.0018392700000000, 0.0000000000000000, -0.0008519200000000 ] - [ 0.0006313400000000, 0.0002718500000000, -0.0009639800000000 ] - [ 0.0006313400000000, -0.0002718500000000, -0.0009639800000000 ] - [ -0.0020067400000000, 0.0000000000000000, -0.0023944800000000 ] - [ 0.0003351500000000, -0.0002324900000000, 0.0003295000000000 ] - [ 0.0003351500000000, 0.0002324900000000, 0.0003295000000000 ] - [ -0.0044513800000000, 0.0000000000000000, 0.0141143500000000 ] - [ -0.0075160500000000, 0.0002094700000000, 0.0096590800000000 ] - [ -0.0075160500000000, -0.0002094700000000, 0.0096590800000000 ] - [ -0.0127430100000000, 0.0073115600000000, 0.0086313800000000 ] - [ -0.0077773300000000, 0.0000000000000000, 0.0125045200000000 ] - [ -0.0127430100000000, -0.0073115600000000, 0.0086313800000000 ] - [ 0.0071335600000000, 0.0000000000000000, -0.0091781000000000 ] - [ 0.0146357900000000, 0.0019672400000000, -0.0028950100000000 ] - [ 0.0146357900000000, -0.0019672400000000, -0.0028950100000000 ] - [ -0.0077195600000000, 0.0000000000000000, 0.0110462200000000 ] - [ -0.0076910900000000, -0.0000485900000000, 0.0117608300000000 ] - [ -0.0076910900000000, 0.0000485900000000, 0.0117608300000000 ] - [ 0.0148230700000000, -0.0004601400000000, -0.0022297400000000 ] - [ 0.0148305900000000, 0.0000000000000000, -0.0013273400000000 ] - [ 0.0148230700000000, 0.0004601400000000, -0.0022297400000000 ] - [ 0.0542438700000000, 0.0000000000000000, 0.0643586900000000 ] - [ 0.0010702100000000, -0.0013397500000000, 0.0018424400000000 ] - [ 0.0010702100000000, 0.0013397500000000, 0.0018424400000000 ] - [ -0.0892729700000000, 0.0000000000000000, 0.1403482300000000 ] - [ -0.0007775800000000, 0.0013788200000000, 0.0033070200000000 ] - [ -0.0007775800000000, -0.0013788200000000, 0.0033070200000000 ] - [ 0.0092149000000000, 0.0000000000000000, -0.0255301500000000 ] - [ 0.0012526800000000, 0.0002159300000000, -0.0039145000000000 ] - [ 0.0012526800000000, -0.0002159300000000, -0.0039145000000000 ] - [ 0.0020027500000000, -0.0095214700000000, -0.0050005400000000 ] - [ 0.0009665500000000, 0.0000000000000000, -0.0007833300000000 ] - [ 0.0020027500000000, 0.0095214700000000, -0.0050005400000000 ] - [ -0.0030018500000000, 0.0009934000000000, 0.0200818800000000 ] - [ 0.0011516600000000, 0.0000000000000000, 0.0012047400000000 ] - [ -0.0030018500000000, -0.0009934000000000, 0.0200818800000000 ] - [ 0.0129497900000000, 0.0000000000000000, -0.0087765900000000 ] - [ -0.0003742800000000, -0.0037716100000000, 0.0032094500000000 ] - [ -0.0003742800000000, 0.0037716100000000, 0.0032094500000000 ] - [ -0.0161896500000000, 0.0000000000000000, -0.0023022800000000 ] - [ 0.0033267900000000, 0.0018368400000000, -0.0025615100000000 ] - [ 0.0033267900000000, -0.0018368400000000, -0.0025615100000000 ] - [ 0.0077747800000000, -0.0023051300000000, -0.0078351000000000 ] - [ 0.0027620400000000, 0.0000000000000000, -0.0033056000000000 ] - [ 0.0077747800000000, 0.0023051300000000, -0.0078351000000000 ] - [ 0.0020343500000000, -0.0007693500000000, 0.0086967600000000 ] - [ 0.0003314300000000, 0.0000000000000000, 0.0016395800000000 ] - [ 0.0020343500000000, 0.0007693500000000, 0.0086967600000000 ] - [ -0.0008310400000000, 0.0017456900000000, -0.0032957900000000 ] - [ 0.0006654300000000, 0.0000000000000000, -0.0021607900000000 ] - [ -0.0008310400000000, -0.0017456900000000, -0.0032957900000000 ] - [ -0.0056020000000000, 0.0000000000000000, -0.0087094500000000 ] - [ 0.0002179500000000, -0.0001773200000000, -0.0012721300000000 ] - [ 0.0002179500000000, 0.0001773200000000, -0.0012721300000000 ] - [ 0.0002900700000000, -0.0001766000000000, 0.0003924600000000 ] - [ 0.0001941100000000, 0.0000000000000000, 0.0003626400000000 ] - [ 0.0002900700000000, 0.0001766000000000, 0.0003924600000000 ] - [ -0.0003386500000000, 0.0000738800000000, 0.0007800600000000 ] - [ -0.0001222800000000, 0.0000000000000000, 0.0006736200000000 ] - [ -0.0003386500000000, -0.0000738800000000, 0.0007800600000000 ] - [ -0.0014852200000000, 0.0000544200000000, 0.0005361000000000 ] - [ -0.0013589200000000, 0.0000000000000000, 0.0004973400000000 ] - [ -0.0014852200000000, -0.0000544200000000, 0.0005361000000000 ] - [ -0.0002806000000000, 0.0000000000000000, -0.0010457300000000 ] - [ -0.0001084000000000, 0.0001142800000000, -0.0008827300000000 ] - [ -0.0001084000000000, -0.0001142800000000, -0.0008827300000000 ] - [ -0.0000867900000000, 0.0000000000000000, 0.0007918600000000 ] - [ 0.0000681000000000, 0.0000211400000000, 0.0005787500000000 ] - [ 0.0000681000000000, -0.0000211400000000, 0.0005787500000000 ] - [ -0.0007752100000000, -0.0001854100000000, 0.0018487600000000 ] - [ -0.0003709200000000, 0.0000000000000000, 0.0019344400000000 ] - [ -0.0007752100000000, 0.0001854100000000, 0.0018487600000000 ] - [ 0.0021299300000000, 0.0002094000000000, -0.0043152300000000 ] - [ 0.0019530900000000, 0.0000000000000000, -0.0043526300000000 ] - [ 0.0021299300000000, -0.0002094000000000, -0.0043152300000000 ] - [ -0.0003978700000000, 0.0000000000000000, -0.0023156400000000 ] - [ 0.0001393800000000, -0.0009300800000000, -0.0021252500000000 ] - [ 0.0001393800000000, 0.0009300800000000, -0.0021252500000000 ] - [ -0.0028095200000000, 0.0000000000000000, 0.0025450300000000 ] - [ -0.0008231000000000, -0.0005066400000000, 0.0009991700000000 ] - [ -0.0008231000000000, 0.0005066400000000, 0.0009991700000000 ] - [ 0.0075007100000000, 0.0000000000000000, -0.0036094500000000 ] - [ 0.0025491000000000, 0.0010245400000000, -0.0021135500000000 ] - [ 0.0025491000000000, -0.0010245400000000, -0.0021135500000000 ] - [ -0.0015294500000000, 0.0006113500000000, -0.0009881000000000 ] - [ -0.0003313000000000, 0.0000000000000000, -0.0000082400000000 ] - [ -0.0015294500000000, -0.0006113500000000, -0.0009881000000000 ]- atom: 16 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ 0.0075219100000000, 0.0107740900000000, -0.0104575000000000 ] - [ -0.0000428700000000, 0.0000000000000000, -0.0003952700000000 ] - [ 0.0075219100000000, -0.0107740900000000, -0.0104575000000000 ] - [ 0.0045552900000000, 0.0000000000000000, 0.0001375900000000 ] - [ 0.0012705600000000, -0.0004917000000000, 0.0003262500000000 ] - [ 0.0012705600000000, 0.0004917000000000, 0.0003262500000000 ] - [ -0.0026904600000000, 0.0000000000000000, -0.0003820300000000 ] - [ -0.0013840200000000, 0.0004246200000000, 0.0000656500000000 ] - [ -0.0013840200000000, -0.0004246200000000, 0.0000656500000000 ] - [ -0.0066794900000000, -0.0074679500000000, -0.0012918900000000 ] - [ 0.0004304300000000, 0.0000000000000000, 0.0006756000000000 ] - [ -0.0066794900000000, 0.0074679500000000, -0.0012918900000000 ] - [ 0.0051222700000000, 0.0000000000000000, -0.0640870300000000 ] - [ -0.0005593000000000, -0.0060545800000000, -0.0050678000000000 ] - [ -0.0005593000000000, 0.0060545800000000, -0.0050678000000000 ] - [ -0.0514451800000000, 0.0000000000000000, 0.3273582200000000 ] - [ -0.0004423900000000, -0.0022832700000000, 0.0027248000000000 ] - [ -0.0004423900000000, 0.0022832700000000, 0.0027248000000000 ] - [ -0.0343569100000000, 0.0000000000000000, -0.0686030800000000 ] - [ -0.0023766000000000, 0.0046506300000000, -0.0153739900000000 ] - [ -0.0023766000000000, -0.0046506300000000, -0.0153739900000000 ] - [ 0.0156377600000000, -0.0312955500000000, -0.0025540700000000 ] - [ 0.0017126500000000, 0.0000000000000000, -0.0007317900000000 ] - [ 0.0156377600000000, 0.0312955500000000, -0.0025540700000000 ] - [ -0.0058005900000000, 0.0190929900000000, 0.0120686600000000 ] - [ 0.0001106500000000, 0.0000000000000000, 0.0040793300000000 ] - [ -0.0058005900000000, -0.0190929900000000, 0.0120686600000000 ] - [ -0.0082699900000000, 0.0040635000000000, -0.0000653900000000 ] - [ -0.0079557100000000, 0.0000000000000000, 0.0063638600000000 ] - [ -0.0082699900000000, -0.0040635000000000, -0.0000653900000000 ] - [ -0.0023634200000000, -0.0000508600000000, -0.0021260500000000 ] - [ -0.0016177700000000, 0.0000000000000000, -0.0015984100000000 ] - [ -0.0023634200000000, 0.0000508600000000, -0.0021260500000000 ] - [ -0.0008679200000000, -0.0000366800000000, -0.0005324500000000 ] - [ -0.0008572400000000, 0.0000000000000000, -0.0009140700000000 ] - [ -0.0008679200000000, 0.0000366800000000, -0.0005324500000000 ] - [ -0.0053580500000000, 0.0000083900000000, -0.0143536700000000 ] - [ -0.0052481800000000, 0.0000000000000000, -0.0142194600000000 ] - [ -0.0053580500000000, -0.0000083900000000, -0.0143536700000000 ] - [ -0.0035105700000000, 0.0000000000000000, -0.0003338200000000 ] - [ -0.0023101400000000, -0.0002694900000000, -0.0002213200000000 ] - [ -0.0023101400000000, 0.0002694900000000, -0.0002213200000000 ] - [ 0.0037664500000000, 0.0000000000000000, 0.0055080500000000 ] - [ 0.0014028100000000, 0.0002353600000000, 0.0027698500000000 ] - [ 0.0014028100000000, -0.0002353600000000, 0.0027698500000000 ] - [ -0.0103637400000000, 0.0000000000000000, 0.0019757200000000 ] - [ -0.0073407200000000, -0.0002030600000000, 0.0064195500000000 ] - [ -0.0073407200000000, 0.0002030600000000, 0.0064195500000000 ] - [ -0.0021042300000000, -0.0073360300000000, 0.0154909300000000 ] - [ -0.0071438400000000, 0.0000000000000000, 0.0115793100000000 ] - [ -0.0021042300000000, 0.0073360300000000, 0.0154909300000000 ] - [ 0.0229729500000000, 0.0000000000000000, 0.0073580500000000 ] - [ 0.0154481000000000, -0.0019683800000000, 0.0010740400000000 ] - [ 0.0154481000000000, 0.0019683800000000, 0.0010740400000000 ] - [ -0.0072085000000000, 0.0000000000000000, 0.0130481600000000 ] - [ -0.0072300200000000, 0.0000452000000000, 0.0123363100000000 ] - [ -0.0072300200000000, -0.0000452000000000, 0.0123363100000000 ] - [ 0.0152566800000000, 0.0004507700000000, 0.0004188900000000 ] - [ 0.0152550800000000, 0.0000000000000000, -0.0004824300000000 ] - [ 0.0152566800000000, -0.0004507700000000, 0.0004188900000000 ] - [ -0.0509643900000000, 0.0000000000000000, -0.0616154000000000 ] - [ -0.0007156200000000, 0.0013432100000000, -0.0008786900000000 ] - [ -0.0007156200000000, -0.0013432100000000, -0.0008786900000000 ] - [ 0.0958781700000000, 0.0000000000000000, -0.1490982900000000 ] - [ 0.0013113900000000, -0.0013917600000000, -0.0024260100000000 ] - [ 0.0013113900000000, 0.0013917600000000, -0.0024260100000000 ] - [ -0.0108595800000000, 0.0000000000000000, 0.0263646100000000 ] - [ -0.0029180000000000, -0.0002248500000000, 0.0047095700000000 ] - [ -0.0029180000000000, 0.0002248500000000, 0.0047095700000000 ] - [ -0.0012211600000000, 0.0094723400000000, 0.0039445600000000 ] - [ -0.0001778000000000, 0.0000000000000000, -0.0002614000000000 ] - [ -0.0012211600000000, -0.0094723400000000, 0.0039445600000000 ] - [ 0.0035838000000000, -0.0010335900000000, -0.0194625500000000 ] - [ -0.0007275400000000, 0.0000000000000000, -0.0005009700000000 ] - [ 0.0035838000000000, 0.0010335900000000, -0.0194625500000000 ] - [ -0.0130459100000000, 0.0000000000000000, 0.0134177400000000 ] - [ 0.0005926900000000, 0.0037402700000000, 0.0007815000000000 ] - [ 0.0005926900000000, -0.0037402700000000, 0.0007815000000000 ] - [ 0.0201013800000000, 0.0000000000000000, -0.0069727300000000 ] - [ 0.0005397000000000, -0.0018139500000000, -0.0063325500000000 ] - [ 0.0005397000000000, 0.0018139500000000, -0.0063325500000000 ] - [ -0.0049893500000000, 0.0022888300000000, 0.0046450500000000 ] - [ 0.0000343000000000, 0.0000000000000000, 0.0000966500000000 ] - [ -0.0049893500000000, -0.0022888300000000, 0.0046450500000000 ] - [ -0.0021024500000000, 0.0007486400000000, -0.0084772500000000 ] - [ -0.0003995200000000, 0.0000000000000000, -0.0014527000000000 ] - [ -0.0021024500000000, -0.0007486400000000, -0.0084772500000000 ] - [ 0.0025799100000000, -0.0017415400000000, -0.0016645800000000 ] - [ 0.0011038200000000, 0.0000000000000000, -0.0027691800000000 ] - [ 0.0025799100000000, 0.0017415400000000, -0.0016645800000000 ] - [ 0.0070992000000000, 0.0000000000000000, 0.0101480500000000 ] - [ 0.0013201500000000, 0.0001718600000000, 0.0027630300000000 ] - [ 0.0013201500000000, -0.0001718600000000, 0.0027630300000000 ] - [ 0.0000460900000000, 0.0001744600000000, 0.0005280900000000 ] - [ 0.0001408500000000, 0.0000000000000000, 0.0005577900000000 ] - [ 0.0000460900000000, -0.0001744600000000, 0.0005280900000000 ] - [ 0.0008491000000000, -0.0000744300000000, 0.0001465600000000 ] - [ 0.0006339100000000, 0.0000000000000000, 0.0002530600000000 ] - [ 0.0008491000000000, 0.0000744300000000, 0.0001465600000000 ] - [ -0.0001872200000000, -0.0000549000000000, 0.0002616800000000 ] - [ -0.0003111300000000, 0.0000000000000000, 0.0002982200000000 ] - [ -0.0001872200000000, 0.0000549000000000, 0.0002616800000000 ] - [ 0.0010691800000000, 0.0000000000000000, -0.0000092800000000 ] - [ 0.0008993100000000, -0.0001157700000000, -0.0001710700000000 ] - [ 0.0008993100000000, 0.0001157700000000, -0.0001710700000000 ] - [ 0.0005374800000000, 0.0000000000000000, -0.0000992400000000 ] - [ 0.0003859000000000, -0.0000226000000000, 0.0001144600000000 ] - [ 0.0003859000000000, 0.0000226000000000, 0.0001144600000000 ] - [ 0.0010066300000000, 0.0001830700000000, 0.0021213100000000 ] - [ 0.0006027900000000, 0.0000000000000000, 0.0020362400000000 ] - [ 0.0010066300000000, -0.0001830700000000, 0.0021213100000000 ] - [ 0.0017513200000000, -0.0002136300000000, -0.0045628600000000 ] - [ 0.0019290900000000, 0.0000000000000000, -0.0045249400000000 ] - [ 0.0017513200000000, 0.0002136300000000, -0.0045628600000000 ] - [ 0.0031965700000000, 0.0000000000000000, -0.0008976300000000 ] - [ 0.0026705300000000, 0.0009308300000000, -0.0010900400000000 ] - [ 0.0026705300000000, -0.0009308300000000, -0.0010900400000000 ] - [ 0.0027445200000000, 0.0000000000000000, -0.0023755600000000 ] - [ 0.0007648500000000, 0.0005051600000000, -0.0008230200000000 ] - [ 0.0007648500000000, -0.0005051600000000, -0.0008230200000000 ] - [ -0.0057614300000000, 0.0000000000000000, -0.0013122900000000 ] - [ -0.0007755000000000, -0.0010308500000000, -0.0028050500000000 ] - [ -0.0007755000000000, 0.0010308500000000, -0.0028050500000000 ] - [ 0.0030676500000000, -0.0006111100000000, 0.0024705700000000 ] - [ 0.0018699500000000, 0.0000000000000000, 0.0014937500000000 ] - [ 0.0030676500000000, 0.0006111100000000, 0.0024705700000000 ]- atom: 19 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0128496300000000, 0.0179928000000000, 0.0018157000000000 ] - [ -0.0018358100000000, 0.0000000000000000, 0.0002006500000000 ] - [ 0.0128496300000000, -0.0179928000000000, 0.0018157000000000 ] - [ 0.0023204600000000, 0.0000000000000000, 0.0047497400000000 ] - [ 0.0014485500000000, -0.0005034600000000, 0.0015844100000000 ] - [ 0.0014485500000000, 0.0005034600000000, 0.0015844100000000 ] - [ 0.0068734400000000, 0.0000000000000000, -0.0004602200000000 ] - [ 0.0022288300000000, -0.0007158500000000, -0.0000556700000000 ] - [ 0.0022288300000000, 0.0007158500000000, -0.0000556700000000 ] - [ 0.0036857300000000, 0.0031950300000000, 0.0007298100000000 ] - [ 0.0009113000000000, 0.0000000000000000, 0.0004688800000000 ] - [ 0.0036857300000000, -0.0031950300000000, 0.0007298100000000 ] - [ 0.0268739500000000, 0.0000000000000000, -0.0511033900000000 ] - [ -0.0036485300000000, 0.0082555700000000, 0.0008911800000000 ] - [ -0.0036485300000000, -0.0082555700000000, 0.0008911800000000 ] - [ -0.0333333000000000, 0.0000000000000000, 0.0240587600000000 ] - [ -0.0035980400000000, 0.0034654900000000, -0.0039158600000000 ] - [ -0.0035980400000000, -0.0034654900000000, -0.0039158600000000 ] - [ -0.2297962700000000, 0.0000000000000000, -0.0186159400000000 ] - [ -0.0145708200000000, -0.0022766100000000, -0.0172930900000000 ] - [ -0.0145708200000000, 0.0022766100000000, -0.0172930900000000 ] - [ -0.0167852600000000, 0.0046737200000000, -0.0014980100000000 ] - [ -0.0055979600000000, 0.0000000000000000, -0.0004595700000000 ] - [ -0.0167852600000000, -0.0046737200000000, -0.0014980100000000 ] - [ -0.0007254600000000, -0.0167017300000000, -0.0099876900000000 ] - [ 0.0010092700000000, 0.0000000000000000, -0.0022537100000000 ] - [ -0.0007254600000000, 0.0167017300000000, -0.0099876900000000 ] - [ 0.0056723400000000, -0.0551379900000000, 0.0223057600000000 ] - [ -0.0063473400000000, 0.0000000000000000, 0.0090402000000000 ] - [ 0.0056723400000000, 0.0551379900000000, 0.0223057600000000 ] - [ 0.0055047300000000, -0.0002819500000000, 0.0007625800000000 ] - [ 0.0027982200000000, 0.0000000000000000, -0.0002075600000000 ] - [ 0.0055047300000000, 0.0002819500000000, 0.0007625800000000 ] - [ 0.0019507500000000, 0.0002586500000000, -0.0000580600000000 ] - [ 0.0011545600000000, 0.0000000000000000, -0.0002904200000000 ] - [ 0.0019507500000000, -0.0002586500000000, -0.0000580600000000 ] - [ -0.0004907100000000, 0.0008736000000000, -0.0144006200000000 ] - [ -0.0018579000000000, 0.0000000000000000, -0.0143790800000000 ] - [ -0.0004907100000000, -0.0008736000000000, -0.0144006200000000 ] - [ 0.0043644300000000, 0.0000000000000000, -0.0001362300000000 ] - [ 0.0020662700000000, 0.0002231200000000, -0.0000878800000000 ] - [ 0.0020662700000000, -0.0002231200000000, -0.0000878800000000 ] - [ 0.0054960200000000, 0.0000000000000000, 0.0041286500000000 ] - [ 0.0025537400000000, 0.0005899200000000, 0.0029309500000000 ] - [ 0.0025537400000000, -0.0005899200000000, 0.0029309500000000 ] - [ 0.0032466000000000, 0.0000000000000000, 0.0116542300000000 ] - [ -0.0062577600000000, 0.0015432900000000, 0.0077030800000000 ] - [ -0.0062577600000000, -0.0015432900000000, 0.0077030800000000 ] - [ 0.0145087800000000, -0.0087721600000000, 0.0163974400000000 ] - [ -0.0057387700000000, 0.0000000000000000, 0.0149145900000000 ] - [ 0.0145087800000000, 0.0087721600000000, 0.0163974400000000 ] - [ 0.0714046800000000, 0.0000000000000000, 0.0276634900000000 ] - [ 0.0178998400000000, 0.0110975500000000, -0.0008459400000000 ] - [ 0.0178998400000000, -0.0110975500000000, -0.0008459400000000 ] - [ -0.0106375200000000, 0.0000000000000000, 0.0113152800000000 ] - [ -0.0086287300000000, -0.0004415500000000, 0.0118344400000000 ] - [ -0.0086287300000000, 0.0004415500000000, 0.0118344400000000 ] - [ 0.0124070400000000, -0.0018536400000000, -0.0018230500000000 ] - [ 0.0141398500000000, 0.0000000000000000, -0.0011781800000000 ] - [ 0.0124070400000000, 0.0018536400000000, -0.0018230500000000 ] - [ -0.0026385300000000, 0.0000000000000000, 0.0023259800000000 ] - [ 0.0014711500000000, -0.0014602100000000, 0.0022663200000000 ] - [ 0.0014711500000000, 0.0014602100000000, 0.0022663200000000 ] - [ 0.0121143800000000, 0.0000000000000000, -0.0270220000000000 ] - [ 0.0032924000000000, -0.0012824800000000, 0.0015895700000000 ] - [ 0.0032924000000000, 0.0012824800000000, 0.0015895700000000 ] - [ 0.0392149500000000, 0.0000000000000000, -0.0122397200000000 ] - [ 0.0052270900000000, -0.0012898500000000, -0.0041970800000000 ] - [ 0.0052270900000000, 0.0012898500000000, -0.0041970800000000 ] - [ 0.0036589900000000, -0.0146040400000000, 0.0060237500000000 ] - [ 0.0024955700000000, 0.0000000000000000, 0.0003018700000000 ] - [ 0.0036589900000000, 0.0146040400000000, 0.0060237500000000 ] - [ 0.0067704000000000, -0.0062145300000000, 0.0009815600000000 ] - [ 0.0022542300000000, 0.0000000000000000, 0.0009946700000000 ] - [ 0.0067704000000000, 0.0062145300000000, 0.0009815600000000 ] - [ 0.0088897800000000, 0.0000000000000000, 0.0052858500000000 ] - [ 0.0025780400000000, -0.0011052200000000, 0.0026944100000000 ] - [ 0.0025780400000000, 0.0011052200000000, 0.0026944100000000 ] - [ 0.0182179200000000, 0.0000000000000000, 0.0076427600000000 ] - [ 0.0038999900000000, 0.0009573700000000, -0.0025069500000000 ] - [ 0.0038999900000000, -0.0009573700000000, -0.0025069500000000 ] - [ 0.0098554200000000, 0.0024664500000000, -0.0102641300000000 ] - [ 0.0037778000000000, 0.0000000000000000, -0.0044353800000000 ] - [ 0.0098554200000000, -0.0024664500000000, -0.0102641300000000 ] - [ 0.0019641900000000, 0.0010958500000000, 0.0045915300000000 ] - [ 0.0006855800000000, 0.0000000000000000, 0.0016776700000000 ] - [ 0.0019641900000000, -0.0010958500000000, 0.0045915300000000 ] - [ 0.0024951400000000, 0.0027564500000000, 0.0006842300000000 ] - [ 0.0005709800000000, 0.0000000000000000, -0.0011347100000000 ] - [ 0.0024951400000000, -0.0027564500000000, 0.0006842300000000 ] - [ -0.0159355700000000, 0.0000000000000000, -0.0015634500000000 ] - [ 0.0010741900000000, -0.0013190200000000, 0.0010429800000000 ] - [ 0.0010741900000000, 0.0013190200000000, 0.0010429800000000 ] - [ -0.0016590200000000, 0.0002392200000000, -0.0010394100000000 ] - [ -0.0010824000000000, 0.0000000000000000, -0.0005780000000000 ] - [ -0.0016590200000000, -0.0002392200000000, -0.0010394100000000 ] - [ -0.0015838800000000, 0.0001977000000000, 0.0006047900000000 ] - [ -0.0009445600000000, 0.0000000000000000, 0.0005394600000000 ] - [ -0.0015838800000000, -0.0001977000000000, 0.0006047900000000 ] - [ -0.0039791500000000, 0.0000936100000000, 0.0023455600000000 ] - [ -0.0029559500000000, 0.0000000000000000, 0.0017093800000000 ] - [ -0.0039791500000000, -0.0000936100000000, 0.0023455600000000 ] - [ -0.0020247900000000, 0.0000000000000000, -0.0017835300000000 ] - [ -0.0011559300000000, 0.0004849700000000, -0.0013294600000000 ] - [ -0.0011559300000000, -0.0004849700000000, -0.0013294600000000 ] - [ -0.0015404000000000, 0.0000000000000000, -0.0000431600000000 ] - [ -0.0007673100000000, -0.0000336600000000, 0.0000469700000000 ] - [ -0.0007673100000000, 0.0000336600000000, 0.0000469700000000 ] - [ -0.0015669400000000, -0.0003951100000000, 0.0013043500000000 ] - [ -0.0010280800000000, 0.0000000000000000, 0.0014789100000000 ] - [ -0.0015669400000000, 0.0003951100000000, 0.0013043500000000 ] - [ 0.0007350300000000, -0.0007500100000000, -0.0048423500000000 ] - [ 0.0011197400000000, 0.0000000000000000, -0.0047812100000000 ] - [ 0.0007350300000000, 0.0007500100000000, -0.0048423500000000 ] - [ -0.0022013000000000, 0.0000000000000000, -0.0001683800000000 ] - [ 0.0000609700000000, -0.0004075800000000, -0.0009989200000000 ] - [ 0.0000609700000000, 0.0004075800000000, -0.0009989200000000 ] - [ -0.0023932900000000, 0.0000000000000000, -0.0009439700000000 ] - [ -0.0010852700000000, -0.0004240600000000, -0.0005190200000000 ] - [ -0.0010852700000000, 0.0004240600000000, -0.0005190200000000 ] - [ -0.0046531100000000, 0.0000000000000000, -0.0046771600000000 ] - [ -0.0013675100000000, -0.0016424700000000, -0.0032712600000000 ] - [ -0.0013675100000000, 0.0016424700000000, -0.0032712600000000 ] - [ -0.0053894500000000, 0.0028484200000000, -0.0025618200000000 ] - [ -0.0025897800000000, 0.0000000000000000, -0.0009662300000000 ] - [ -0.0053894500000000, -0.0028484200000000, -0.0025618200000000 ]- atom: 19 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0134384000000000, -0.0177371300000000, -0.0016174800000000 ] - [ 0.0010390700000000, 0.0000000000000000, -0.0000208500000000 ] - [ -0.0134384000000000, 0.0177371300000000, -0.0016174800000000 ] - [ -0.0008745700000000, 0.0000000000000000, -0.0034698500000000 ] - [ -0.0000056300000000, 0.0004958700000000, -0.0002898100000000 ] - [ -0.0000056300000000, -0.0004958700000000, -0.0002898100000000 ] - [ -0.0076573700000000, 0.0000000000000000, 0.0006462000000000 ] - [ -0.0029928700000000, 0.0007105100000000, 0.0002354900000000 ] - [ -0.0029928700000000, -0.0007105100000000, 0.0002354900000000 ] - [ -0.0022410800000000, -0.0031790000000000, 0.0005545100000000 ] - [ 0.0005196800000000, 0.0000000000000000, 0.0008191300000000 ] - [ -0.0022410800000000, 0.0031790000000000, 0.0005545100000000 ] - [ -0.0278233500000000, 0.0000000000000000, 0.0485356100000000 ] - [ 0.0024126700000000, -0.0082107300000000, -0.0029036700000000 ] - [ 0.0024126700000000, 0.0082107300000000, -0.0029036700000000 ] - [ 0.0318273000000000, 0.0000000000000000, -0.0262809700000000 ] - [ 0.0024085000000000, -0.0034488800000000, 0.0015090400000000 ] - [ 0.0024085000000000, 0.0034488800000000, 0.0015090400000000 ] - [ 0.2217750100000000, 0.0000000000000000, -0.0039107300000000 ] - [ 0.0053626300000000, 0.0022260600000000, -0.0109530800000000 ] - [ 0.0053626300000000, -0.0022260600000000, -0.0109530800000000 ] - [ 0.0150170700000000, -0.0046432100000000, 0.0002713000000000 ] - [ 0.0039104000000000, 0.0000000000000000, -0.0007349300000000 ] - [ 0.0150170700000000, 0.0046432100000000, 0.0002713000000000 ] - [ 0.0024845300000000, 0.0167669000000000, 0.0130990700000000 ] - [ 0.0007316800000000, 0.0000000000000000, 0.0053157200000000 ] - [ 0.0024845300000000, -0.0167669000000000, 0.0130990700000000 ] - [ -0.0207138900000000, 0.0557019400000000, -0.0065182300000000 ] - [ -0.0084973600000000, 0.0000000000000000, 0.0070685100000000 ] - [ -0.0207138900000000, -0.0557019400000000, -0.0065182300000000 ] - [ -0.0066812900000000, 0.0002804000000000, -0.0027655900000000 ] - [ -0.0039852000000000, 0.0000000000000000, -0.0017941200000000 ] - [ -0.0066812900000000, -0.0002804000000000, -0.0027655900000000 ] - [ -0.0030957300000000, -0.0002569600000000, -0.0023208300000000 ] - [ -0.0023081800000000, 0.0000000000000000, -0.0020932200000000 ] - [ -0.0030957300000000, 0.0002569600000000, -0.0023208300000000 ] - [ -0.0087186300000000, -0.0008644200000000, -0.0138541500000000 ] - [ -0.0073614200000000, 0.0000000000000000, -0.0138756100000000 ] - [ -0.0087186300000000, 0.0008644200000000, -0.0138541500000000 ] - [ -0.0060018700000000, 0.0000000000000000, -0.0010524900000000 ] - [ -0.0037186000000000, -0.0002226000000000, -0.0010981600000000 ] - [ -0.0037186000000000, 0.0002226000000000, -0.0010981600000000 ] - [ -0.0037208900000000, 0.0000000000000000, -0.0010006200000000 ] - [ -0.0008045900000000, -0.0005852800000000, 0.0001778900000000 ] - [ -0.0008045900000000, 0.0005852800000000, 0.0001778900000000 ] - [ -0.0180278100000000, 0.0000000000000000, 0.0044326900000000 ] - [ -0.0085914600000000, -0.0015314800000000, 0.0083716700000000 ] - [ -0.0085914600000000, 0.0015314800000000, 0.0083716700000000 ] - [ -0.0292924000000000, 0.0083785000000000, 0.0074684400000000 ] - [ -0.0091984900000000, 0.0000000000000000, 0.0091932900000000 ] - [ -0.0292924000000000, -0.0083785000000000, 0.0074684400000000 ] - [ -0.0451174700000000, 0.0000000000000000, -0.0322813600000000 ] - [ 0.0121600900000000, -0.0111420600000000, -0.0009577300000000 ] - [ 0.0121600900000000, 0.0111420600000000, -0.0009577300000000 ] - [ -0.0043023400000000, 0.0000000000000000, 0.0127801700000000 ] - [ -0.0062992300000000, 0.0004378600000000, 0.0122621500000000 ] - [ -0.0062992300000000, -0.0004378600000000, 0.0122621500000000 ] - [ 0.0176615900000000, 0.0018423700000000, 0.0000097800000000 ] - [ 0.0159435800000000, 0.0000000000000000, -0.0006317000000000 ] - [ 0.0176615900000000, -0.0018423700000000, 0.0000097800000000 ] - [ 0.0029935700000000, 0.0000000000000000, -0.0014096500000000 ] - [ -0.0011226600000000, 0.0014512500000000, -0.0013328700000000 ] - [ -0.0011226600000000, -0.0014512500000000, -0.0013328700000000 ] - [ -0.0109533700000000, 0.0000000000000000, 0.0280554200000000 ] - [ -0.0027471700000000, 0.0012779100000000, -0.0006611600000000 ] - [ -0.0027471700000000, -0.0012779100000000, -0.0006611600000000 ] - [ -0.0386970300000000, 0.0000000000000000, 0.0106422100000000 ] - [ -0.0068628900000000, 0.0012700300000000, 0.0049747800000000 ] - [ -0.0068628900000000, -0.0012700300000000, 0.0049747800000000 ] - [ -0.0028562000000000, 0.0145387500000000, -0.0070097600000000 ] - [ -0.0016933300000000, 0.0000000000000000, -0.0013476500000000 ] - [ -0.0028562000000000, -0.0145387500000000, -0.0070097600000000 ] - [ -0.0062624700000000, 0.0061640200000000, -0.0002802800000000 ] - [ -0.0017891800000000, 0.0000000000000000, -0.0002964000000000 ] - [ -0.0062624700000000, -0.0061640200000000, -0.0002802800000000 ] - [ -0.0086022500000000, 0.0000000000000000, -0.0012736800000000 ] - [ -0.0023303500000000, 0.0011068600000000, 0.0012844800000000 ] - [ -0.0023303500000000, -0.0011068600000000, 0.0012844800000000 ] - [ -0.0148149700000000, 0.0000000000000000, -0.0161170000000000 ] - [ -0.0000026300000000, -0.0009715100000000, -0.0063759000000000 ] - [ -0.0000026300000000, 0.0009715100000000, -0.0063759000000000 ] - [ -0.0070157800000000, -0.0024966000000000, 0.0070426300000000 ] - [ -0.0009669400000000, 0.0000000000000000, 0.0012134900000000 ] - [ -0.0070157800000000, 0.0024966000000000, 0.0070426300000000 ] - [ -0.0020166700000000, -0.0011026200000000, -0.0043477200000000 ] - [ -0.0007442200000000, 0.0000000000000000, -0.0014917800000000 ] - [ -0.0020166700000000, 0.0011026200000000, -0.0043477200000000 ] - [ -0.0007943800000000, -0.0027315900000000, -0.0055843600000000 ] - [ 0.0012002000000000, 0.0000000000000000, -0.0037806200000000 ] - [ -0.0007943800000000, 0.0027315900000000, -0.0055843600000000 ] - [ 0.0173651800000000, 0.0000000000000000, 0.0031139800000000 ] - [ 0.0004737400000000, 0.0013078400000000, 0.0004531100000000 ] - [ 0.0004737400000000, -0.0013078400000000, 0.0004531100000000 ] - [ 0.0019797400000000, -0.0002363000000000, 0.0019507600000000 ] - [ 0.0014103300000000, 0.0000000000000000, 0.0014927500000000 ] - [ 0.0019797400000000, 0.0002363000000000, 0.0019507600000000 ] - [ 0.0020873700000000, -0.0001986500000000, 0.0003192900000000 ] - [ 0.0014508700000000, 0.0000000000000000, 0.0003865700000000 ] - [ 0.0020873700000000, 0.0001986500000000, 0.0003192900000000 ] - [ 0.0022882600000000, -0.0000945800000000, -0.0015329400000000 ] - [ 0.0012727600000000, 0.0000000000000000, -0.0009050800000000 ] - [ 0.0022882600000000, 0.0000945800000000, -0.0015329400000000 ] - [ 0.0027999300000000, 0.0000000000000000, 0.0007247200000000 ] - [ 0.0019379600000000, -0.0004838700000000, 0.0002729000000000 ] - [ 0.0019379600000000, 0.0004838700000000, 0.0002729000000000 ] - [ 0.0019813900000000, 0.0000000000000000, 0.0007340200000000 ] - [ 0.0012141300000000, 0.0000335800000000, 0.0006447300000000 ] - [ 0.0012141300000000, -0.0000335800000000, 0.0006447300000000 ] - [ 0.0017868200000000, 0.0003925300000000, 0.0026622100000000 ] - [ 0.0012529700000000, 0.0000000000000000, 0.0024892600000000 ] - [ 0.0017868200000000, -0.0003925300000000, 0.0026622100000000 ] - [ 0.0031380400000000, 0.0007439100000000, -0.0040379600000000 ] - [ 0.0027561700000000, 0.0000000000000000, -0.0040983900000000 ] - [ 0.0031380400000000, -0.0007439100000000, -0.0040379600000000 ] - [ 0.0049812500000000, 0.0000000000000000, -0.0030360500000000 ] - [ 0.0027375700000000, 0.0004053600000000, -0.0022130000000000 ] - [ 0.0027375700000000, -0.0004053600000000, -0.0022130000000000 ] - [ 0.0023203500000000, 0.0000000000000000, 0.0011109400000000 ] - [ 0.0010193600000000, 0.0004214300000000, 0.0006915700000000 ] - [ 0.0010193600000000, -0.0004214300000000, 0.0006915700000000 ] - [ 0.0063648000000000, 0.0000000000000000, -0.0002611400000000 ] - [ 0.0031192200000000, 0.0016233900000000, -0.0016545300000000 ] - [ 0.0031192200000000, -0.0016233900000000, -0.0016545300000000 ] - [ 0.0068830300000000, -0.0028598100000000, 0.0040364700000000 ] - [ 0.0041064200000000, 0.0000000000000000, 0.0024430800000000 ] - [ 0.0068830300000000, 0.0028598100000000, 0.0040364700000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0119524500000000, 0.0017036100000000, 0.0002762400000000 ] - [ -0.0003848700000000, 0.0031335800000000, 0.0000835600000000 ] - [ -0.0126357900000000, 0.0017808000000000, -0.0001349400000000 ] - [ 0.0007206900000000, -0.0036807700000000, 0.0006515200000000 ] - [ -0.0004363700000000, 0.0018257800000000, -0.0000219600000000 ] - [ 0.0018660400000000, 0.0018207100000000, 0.0013079600000000 ] - [ -0.0003887500000000, -0.0034304400000000, 0.0000840900000000 ] - [ -0.0022632200000000, 0.0017473700000000, -0.0000424000000000 ] - [ 0.0014653500000000, 0.0017433300000000, 0.0002187700000000 ] - [ 0.0013601900000000, -0.0006733500000000, 0.0007735000000000 ] - [ 0.0007171100000000, 0.0013138300000000, 0.0006475100000000 ] - [ 0.0000547900000000, -0.0006517100000000, 0.0005242900000000 ] - [ -0.0007589100000000, -0.0053142200000000, -0.0007348200000000 ] - [ 0.0026532900000000, 0.0024951700000000, -0.0050583900000000 ] - [ -0.0038411000000000, 0.0025771400000000, 0.0030352200000000 ] - [ -0.0005383400000000, -0.0092107200000000, -0.0012531600000000 ] - [ -0.0002318600000000, 0.0038981800000000, 0.0035821900000000 ] - [ -0.0009160200000000, 0.0039003900000000, -0.0059008700000000 ] - [ -0.0033632100000000, -0.2177283300000000, -0.0143085300000000 ] - [ -0.0023193300000000, 0.0467992300000000, -0.0197961600000000 ] - [ -0.0068540300000000, 0.0462869300000000, -0.0084872400000000 ] - [ 0.0043820300000000, -0.0019061700000000, 0.0000161200000000 ] - [ -0.0008332000000000, 0.0041479200000000, -0.0005877600000000 ] - [ -0.0059521100000000, -0.0018691000000000, -0.0011440300000000 ] - [ -0.0203856900000000, -0.0023429500000000, 0.0383050600000000 ] - [ 0.0008632600000000, 0.0099429700000000, 0.0015438400000000 ] - [ 0.0218081600000000, -0.0024837400000000, -0.0347477900000000 ] - [ -0.0566295400000000, 0.0026228300000000, -0.0293322500000000 ] - [ -0.0074517200000000, 0.0165665100000000, 0.0080301300000000 ] - [ 0.0408242100000000, 0.0024037500000000, 0.0448036500000000 ] - [ -0.0041831700000000, -0.0006175600000000, -0.0025938100000000 ] - [ -0.0006116800000000, 0.0015127300000000, -0.0010023100000000 ] - [ 0.0029541700000000, -0.0006145500000000, 0.0005909000000000 ] - [ -0.0014226300000000, -0.0003821800000000, -0.0013201400000000 ] - [ -0.0005817000000000, 0.0007532000000000, -0.0012007300000000 ] - [ 0.0002570700000000, -0.0003789900000000, -0.0010828300000000 ] - [ -0.0055034100000000, -0.0004076500000000, -0.0138387400000000 ] - [ -0.0046289000000000, 0.0008197800000000, -0.0141271800000000 ] - [ -0.0037622000000000, -0.0004002800000000, -0.0144167300000000 ] - [ -0.0008551600000000, -0.0010781500000000, -0.0005913700000000 ] - [ -0.0008715600000000, 0.0005665400000000, -0.0006856500000000 ] - [ -0.0008238200000000, 0.0005682600000000, -0.0005008900000000 ] - [ 0.0008543900000000, -0.0007525900000000, 0.0015422900000000 ] - [ 0.0014659000000000, 0.0003753600000000, 0.0017514600000000 ] - [ 0.0002554700000000, 0.0003799500000000, 0.0013356100000000 ] - [ -0.0074663800000000, -0.0012528400000000, 0.0080223300000000 ] - [ -0.0061776900000000, 0.0006360100000000, 0.0084616300000000 ] - [ -0.0086815400000000, 0.0006463800000000, 0.0076205800000000 ] - [ 0.0013058800000000, 0.0358179800000000, 0.0161289200000000 ] - [ -0.0074534100000000, -0.0215623900000000, 0.0120520300000000 ] - [ -0.0167629700000000, 0.0312871600000000, 0.0083774000000000 ] - [ 0.0152296100000000, 0.0492690800000000, -0.0006981100000000 ] - [ 0.0244774100000000, -0.0135523700000000, 0.0057409900000000 ] - [ 0.0057097400000000, -0.0135467800000000, -0.0075017400000000 ] - [ -0.0074532800000000, 0.0006888500000000, 0.0120519200000000 ] - [ -0.0075424600000000, -0.0003515800000000, 0.0120435800000000 ] - [ -0.0073715000000000, -0.0003585900000000, 0.0120567300000000 ] - [ 0.0148181600000000, 0.0004813300000000, -0.0008617900000000 ] - [ 0.0150465700000000, -0.0009753400000000, -0.0009038700000000 ] - [ 0.0152798500000000, 0.0004707500000000, -0.0009431800000000 ] - [ 0.0001752500000000, 0.0011389500000000, 0.0004282700000000 ] - [ -0.0011131500000000, -0.0005726200000000, -0.0006818600000000 ] - [ 0.0014362200000000, -0.0005858700000000, 0.0015698100000000 ] - [ 0.0001477100000000, 0.0101948400000000, 0.0004156800000000 ] - [ -0.0012687000000000, -0.0038114100000000, -0.0030315800000000 ] - [ 0.0017559500000000, -0.0037683000000000, 0.0039069300000000 ] - [ -0.0008037700000000, 0.0143723000000000, 0.0003165900000000 ] - [ -0.0067483600000000, -0.0037707000000000, 0.0063129100000000 ] - [ 0.0050416000000000, -0.0037385000000000, -0.0054735800000000 ] - [ -0.0012033600000000, 0.0024995900000000, -0.0012370300000000 ] - [ 0.0003906000000000, -0.0047017800000000, -0.0005276800000000 ] - [ 0.0019749600000000, 0.0023461600000000, 0.0001103400000000 ] - [ -0.0017071200000000, 0.0024419500000000, -0.0030456800000000 ] - [ 0.0002283200000000, -0.0046924200000000, 0.0003389300000000 ] - [ 0.0021363900000000, 0.0023841000000000, 0.0036962100000000 ] - [ 0.0000936400000000, 0.0050819300000000, 0.0019597900000000 ] - [ 0.0002419600000000, -0.0023696800000000, 0.0016681300000000 ] - [ -0.0000189100000000, -0.0023839700000000, 0.0022899000000000 ] - [ 0.0020051300000000, 0.0310683500000000, -0.0046457600000000 ] - [ 0.0035985300000000, -0.0086705600000000, -0.0075556700000000 ] - [ 0.0002872400000000, -0.0086233300000000, -0.0013216200000000 ] - [ 0.0009369800000000, 0.0018260900000000, 0.0012986800000000 ] - [ 0.0013983700000000, -0.0021199900000000, -0.0016058800000000 ] - [ 0.0018652400000000, 0.0018063300000000, -0.0044862900000000 ] - [ 0.0011885600000000, 0.0008430000000000, -0.0082897200000000 ] - [ -0.0000340000000000, -0.0019356200000000, 0.0000857200000000 ] - [ -0.0012509000000000, 0.0008615600000000, 0.0083475500000000 ] - [ 0.0087148800000000, 0.0023656700000000, -0.0001147300000000 ] - [ 0.0008863400000000, -0.0019766300000000, -0.0024585900000000 ] - [ -0.0068576800000000, 0.0023312100000000, -0.0047801800000000 ] - [ 0.0008458400000000, 0.0009020000000000, 0.0007584000000000 ] - [ -0.0012340100000000, -0.0004723600000000, 0.0002598500000000 ] - [ 0.0027727600000000, -0.0004806400000000, 0.0012283600000000 ] - [ 0.0007753800000000, 0.0003842300000000, 0.0010792400000000 ] - [ 0.0001713900000000, -0.0007523300000000, 0.0004635500000000 ] - [ -0.0004304000000000, 0.0003826000000000, -0.0001495200000000 ] - [ 0.0009359800000000, 0.0003064200000000, 0.0003113100000000 ] - [ 0.0002599000000000, -0.0006160700000000, 0.0004619600000000 ] - [ -0.0004115000000000, 0.0003036700000000, 0.0006144900000000 ] - [ 0.0002581700000000, 0.0003002700000000, -0.0004896300000000 ] - [ -0.0008293900000000, -0.0005711200000000, 0.0003953300000000 ] - [ -0.0019089900000000, 0.0002984400000000, 0.0012733800000000 ] - [ 0.0003996100000000, 0.0018738000000000, -0.0005242500000000 ] - [ 0.0006513400000000, -0.0009987900000000, -0.0004248100000000 ] - [ 0.0001456200000000, -0.0010010600000000, -0.0006266800000000 ] - [ 0.0002312700000000, 0.0008505600000000, 0.0003479300000000 ] - [ 0.0001861500000000, -0.0004262400000000, 0.0003612100000000 ] - [ 0.0002715900000000, -0.0004277000000000, 0.0003343900000000 ] - [ 0.0007594600000000, 0.0002881800000000, 0.0024245400000000 ] - [ 0.0001189200000000, -0.0006821500000000, 0.0019866800000000 ] - [ -0.0005184300000000, 0.0002842900000000, 0.0015503400000000 ] - [ 0.0021614800000000, 0.0003040600000000, -0.0044152500000000 ] - [ 0.0019430400000000, -0.0006104400000000, -0.0044375900000000 ] - [ 0.0017260500000000, 0.0002992400000000, -0.0044589900000000 ] - [ 0.0014147200000000, 0.0003501300000000, -0.0016127800000000 ] - [ 0.0012816800000000, -0.0001705600000000, -0.0015825200000000 ] - [ 0.0015321600000000, -0.0001732200000000, -0.0016406300000000 ] - [ -0.0000259900000000, 0.0003378700000000, 0.0000907200000000 ] - [ -0.0001765900000000, -0.0001799300000000, 0.0000779000000000 ] - [ 0.0001189500000000, -0.0001828000000000, 0.0001027200000000 ] - [ 0.0008956200000000, 0.0012196400000000, -0.0024526100000000 ] - [ 0.0001030100000000, -0.0005940800000000, -0.0026873000000000 ] - [ 0.0016760400000000, -0.0006016600000000, -0.0022271400000000 ] - [ 0.0087094100000000, -0.0004337000000000, 0.0047522100000000 ] - [ 0.0007855600000000, -0.0022043000000000, 0.0007502400000000 ] - [ -0.0070779800000000, -0.0004069600000000, -0.0032252600000000 ]- atom: 19 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0009019000000000, -0.0030924000000000, -0.0077119800000000 ] - [ 0.0002764700000000, 0.0000000000000000, -0.0003962000000000 ] - [ -0.0009019000000000, 0.0030924000000000, -0.0077119800000000 ] - [ 0.0011138600000000, 0.0000000000000000, 0.0040063800000000 ] - [ 0.0003463000000000, 0.0000963900000000, 0.0010500900000000 ] - [ 0.0003463000000000, -0.0000963900000000, 0.0010500900000000 ] - [ -0.0020337000000000, 0.0000000000000000, -0.0014841700000000 ] - [ -0.0012964900000000, 0.0003851800000000, -0.0002979800000000 ] - [ -0.0012964900000000, -0.0003851800000000, -0.0002979800000000 ] - [ 0.0007830600000000, -0.0002520900000000, 0.0025400700000000 ] - [ 0.0010271600000000, 0.0000000000000000, 0.0009738500000000 ] - [ 0.0007830600000000, 0.0002520900000000, 0.0025400700000000 ] - [ -0.0318764900000000, 0.0000000000000000, 0.0516166800000000 ] - [ -0.0004427300000000, -0.0053578800000000, -0.0012524000000000 ] - [ -0.0004427300000000, 0.0053578800000000, -0.0012524000000000 ] - [ 0.0095207200000000, 0.0000000000000000, 0.0505405100000000 ] - [ 0.0014958400000000, 0.0035071500000000, 0.0006986300000000 ] - [ 0.0014958400000000, -0.0035071500000000, 0.0006986300000000 ] - [ 0.0212584800000000, 0.0000000000000000, -0.1897175500000000 ] - [ -0.0062868900000000, 0.0059185500000000, -0.0176471800000000 ] - [ -0.0062868900000000, -0.0059185500000000, -0.0176471800000000 ] - [ 0.0023535800000000, -0.0017317900000000, 0.0109542800000000 ] - [ -0.0005391500000000, 0.0000000000000000, 0.0008086900000000 ] - [ 0.0023535800000000, 0.0017317900000000, 0.0109542800000000 ] - [ -0.0099228300000000, 0.0346016600000000, 0.0054591500000000 ] - [ 0.0000943500000000, 0.0000000000000000, 0.0008140600000000 ] - [ -0.0099228300000000, -0.0346016600000000, 0.0054591500000000 ] - [ 0.0027620200000000, -0.0286015800000000, 0.0023210100000000 ] - [ -0.0086276200000000, 0.0000000000000000, 0.0060490800000000 ] - [ 0.0027620200000000, 0.0286015800000000, 0.0023210100000000 ] - [ -0.0007446400000000, -0.0002612100000000, -0.0008624200000000 ] - [ -0.0012173800000000, 0.0000000000000000, -0.0012518300000000 ] - [ -0.0007446400000000, 0.0002612100000000, -0.0008624200000000 ] - [ -0.0010474700000000, -0.0000819400000000, -0.0011403900000000 ] - [ -0.0009553300000000, 0.0000000000000000, -0.0012458800000000 ] - [ -0.0010474700000000, 0.0000819400000000, -0.0011403900000000 ] - [ -0.0054922800000000, -0.0004152500000000, -0.0143609100000000 ] - [ -0.0052700600000000, 0.0000000000000000, -0.0141357500000000 ] - [ -0.0054922800000000, 0.0004152500000000, -0.0143609100000000 ] - [ -0.0015436800000000, 0.0000000000000000, 0.0002591800000000 ] - [ -0.0010645000000000, -0.0001166900000000, -0.0005428900000000 ] - [ -0.0010645000000000, 0.0001166900000000, -0.0005428900000000 ] - [ 0.0012080400000000, 0.0000000000000000, 0.0007497300000000 ] - [ 0.0008024200000000, -0.0000561500000000, 0.0011314000000000 ] - [ 0.0008024200000000, 0.0000561500000000, 0.0011314000000000 ] - [ -0.0138060200000000, 0.0000000000000000, 0.0043047600000000 ] - [ -0.0075579800000000, -0.0006591500000000, 0.0081170900000000 ] - [ -0.0075579800000000, 0.0006591500000000, 0.0081170900000000 ] - [ -0.0088166000000000, 0.0069264100000000, 0.0340587600000000 ] - [ -0.0066526500000000, 0.0000000000000000, 0.0135465800000000 ] - [ -0.0088166000000000, -0.0069264100000000, 0.0340587600000000 ] - [ 0.0350418300000000, 0.0000000000000000, 0.0350289400000000 ] - [ 0.0172745400000000, 0.0050282600000000, 0.0002439000000000 ] - [ 0.0172745400000000, -0.0050282600000000, 0.0002439000000000 ] - [ -0.0066370200000000, 0.0000000000000000, 0.0128683300000000 ] - [ -0.0072419900000000, 0.0002203400000000, 0.0122191600000000 ] - [ -0.0072419900000000, -0.0002203400000000, 0.0122191600000000 ] - [ 0.0158367900000000, 0.0009876500000000, -0.0005201100000000 ] - [ 0.0152113600000000, 0.0000000000000000, -0.0008787500000000 ] - [ 0.0158367900000000, -0.0009876500000000, -0.0005201100000000 ] - [ -0.0039042900000000, 0.0000000000000000, -0.0173160300000000 ] - [ -0.0007168700000000, 0.0002503500000000, -0.0019483400000000 ] - [ -0.0007168700000000, -0.0002503500000000, -0.0019483400000000 ] - [ -0.0036927100000000, 0.0000000000000000, -0.0022886300000000 ] - [ -0.0007100800000000, -0.0006835900000000, 0.0011473600000000 ] - [ -0.0007100800000000, 0.0006835900000000, 0.0011473600000000 ] - [ -0.0298077800000000, 0.0000000000000000, 0.0334043600000000 ] - [ -0.0027417300000000, 0.0000032900000000, 0.0027175400000000 ] - [ -0.0027417300000000, -0.0000032900000000, 0.0027175400000000 ] - [ -0.0001595000000000, 0.0100400800000000, -0.0064560000000000 ] - [ -0.0001516700000000, 0.0000000000000000, -0.0010322000000000 ] - [ -0.0001595000000000, -0.0100400800000000, -0.0064560000000000 ] - [ 0.0005269700000000, -0.0070498400000000, -0.0038143000000000 ] - [ 0.0004704400000000, 0.0000000000000000, -0.0004493900000000 ] - [ 0.0005269700000000, 0.0070498400000000, -0.0038143000000000 ] - [ -0.0010544300000000, 0.0000000000000000, -0.0075323800000000 ] - [ -0.0004572800000000, 0.0002232700000000, 0.0004724800000000 ] - [ -0.0004572800000000, -0.0002232700000000, 0.0004724800000000 ] - [ 0.0045715400000000, 0.0000000000000000, 0.0014670600000000 ] - [ 0.0005345100000000, -0.0036588800000000, -0.0034760000000000 ] - [ 0.0005345100000000, 0.0036588800000000, -0.0034760000000000 ] - [ 0.0011809900000000, 0.0010789800000000, -0.0031452700000000 ] - [ 0.0015741000000000, 0.0000000000000000, -0.0018889900000000 ] - [ 0.0011809900000000, -0.0010789800000000, -0.0031452700000000 ] - [ 0.0001318200000000, -0.0028347400000000, -0.0063240000000000 ] - [ 0.0000171500000000, 0.0000000000000000, -0.0006198100000000 ] - [ 0.0001318200000000, 0.0028347400000000, -0.0063240000000000 ] - [ 0.0035977500000000, -0.0008308200000000, 0.0029798900000000 ] - [ 0.0013528800000000, 0.0000000000000000, -0.0015168100000000 ] - [ 0.0035977500000000, 0.0008308200000000, 0.0029798900000000 ] - [ 0.0150376500000000, 0.0000000000000000, 0.0012071900000000 ] - [ 0.0008682000000000, 0.0004117500000000, 0.0008200400000000 ] - [ 0.0008682000000000, -0.0004117500000000, 0.0008200400000000 ] - [ 0.0004780900000000, 0.0001210900000000, 0.0004508100000000 ] - [ 0.0004047500000000, 0.0000000000000000, 0.0005624200000000 ] - [ 0.0004780900000000, -0.0001210900000000, 0.0004508100000000 ] - [ 0.0009226900000000, 0.0000432700000000, 0.0004481700000000 ] - [ 0.0006313400000000, 0.0000000000000000, 0.0003820900000000 ] - [ 0.0009226900000000, -0.0000432700000000, 0.0004481700000000 ] - [ -0.0003155800000000, 0.0000153600000000, 0.0002587900000000 ] - [ -0.0003626400000000, 0.0000000000000000, 0.0003228700000000 ] - [ -0.0003155800000000, -0.0000153600000000, 0.0002587900000000 ] - [ 0.0004520100000000, 0.0000000000000000, -0.0004547700000000 ] - [ 0.0005287500000000, 0.0002686200000000, -0.0004925500000000 ] - [ 0.0005287500000000, -0.0002686200000000, -0.0004925500000000 ] - [ 0.0004940100000000, 0.0000000000000000, 0.0003586700000000 ] - [ 0.0003846900000000, 0.0000346600000000, 0.0003817900000000 ] - [ 0.0003846900000000, -0.0000346600000000, 0.0003817900000000 ] - [ 0.0003056900000000, 0.0001760200000000, 0.0019811500000000 ] - [ 0.0002548100000000, 0.0000000000000000, 0.0020216000000000 ] - [ 0.0003056900000000, -0.0001760200000000, 0.0019811500000000 ] - [ 0.0020226000000000, 0.0001067500000000, -0.0042643400000000 ] - [ 0.0020622200000000, 0.0000000000000000, -0.0043273800000000 ] - [ 0.0020226000000000, -0.0001067500000000, -0.0042643400000000 ] - [ 0.0030853800000000, 0.0000000000000000, -0.0024346900000000 ] - [ 0.0015002200000000, 0.0000404600000000, -0.0018395600000000 ] - [ 0.0015002200000000, -0.0000404600000000, -0.0018395600000000 ] - [ -0.0005590000000000, 0.0000000000000000, -0.0000698000000000 ] - [ -0.0000705800000000, 0.0000740200000000, 0.0001658000000000 ] - [ -0.0000705800000000, -0.0000740200000000, 0.0001658000000000 ] - [ 0.0003882300000000, 0.0000000000000000, -0.0006271500000000 ] - [ 0.0012227000000000, 0.0004735900000000, -0.0022709900000000 ] - [ 0.0012227000000000, -0.0004735900000000, -0.0022709900000000 ] - [ 0.0010118600000000, 0.0014541600000000, 0.0014404000000000 ] - [ 0.0013745200000000, 0.0000000000000000, 0.0009948300000000 ] - [ 0.0010118600000000, -0.0014541600000000, 0.0014404000000000 ]- atom: 19 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ 0.0000993300000000, 0.0031074200000000, 0.0078759700000000 ] - [ -0.0010625300000000, 0.0000000000000000, 0.0005749600000000 ] - [ 0.0000993300000000, -0.0031074200000000, 0.0078759700000000 ] - [ 0.0003106900000000, 0.0000000000000000, -0.0026762300000000 ] - [ 0.0010807500000000, -0.0000910600000000, 0.0002509200000000 ] - [ 0.0010807500000000, 0.0000910600000000, 0.0002509200000000 ] - [ 0.0012624300000000, 0.0000000000000000, 0.0016420700000000 ] - [ 0.0005181300000000, -0.0003861900000000, 0.0004704700000000 ] - [ 0.0005181300000000, 0.0003861900000000, 0.0004704700000000 ] - [ 0.0006702300000000, 0.0002641700000000, -0.0012385400000000 ] - [ 0.0004110700000000, 0.0000000000000000, 0.0003171400000000 ] - [ 0.0006702300000000, -0.0002641700000000, -0.0012385400000000 ] - [ 0.0307275200000000, 0.0000000000000000, -0.0537074300000000 ] - [ -0.0007716000000000, 0.0053713600000000, -0.0007469500000000 ] - [ -0.0007716000000000, -0.0053713600000000, -0.0007469500000000 ] - [ -0.0104471800000000, 0.0000000000000000, -0.0520477800000000 ] - [ -0.0026481500000000, -0.0034614200000000, -0.0030992700000000 ] - [ -0.0026481500000000, 0.0034614200000000, -0.0030992700000000 ] - [ -0.0321322600000000, 0.0000000000000000, 0.1631905100000000 ] - [ -0.0029899500000000, -0.0059359500000000, -0.0106718300000000 ] - [ -0.0029899500000000, 0.0059359500000000, -0.0106718300000000 ] - [ -0.0040619500000000, 0.0017925600000000, -0.0121403900000000 ] - [ -0.0011557800000000, 0.0000000000000000, -0.0019802200000000 ] - [ -0.0040619500000000, -0.0017925600000000, -0.0121403900000000 ] - [ 0.0114674200000000, -0.0340332100000000, -0.0023770100000000 ] - [ 0.0016388900000000, 0.0000000000000000, 0.0022187900000000 ] - [ 0.0114674200000000, 0.0340332100000000, -0.0023770100000000 ] - [ -0.0176820000000000, 0.0283900500000000, 0.0138926000000000 ] - [ -0.0062230900000000, 0.0000000000000000, 0.0100559900000000 ] - [ -0.0176820000000000, -0.0283900500000000, 0.0138926000000000 ] - [ -0.0004394900000000, 0.0002567200000000, -0.0011324100000000 ] - [ 0.0000205300000000, 0.0000000000000000, -0.0007501600000000 ] - [ -0.0004394900000000, -0.0002567200000000, -0.0011324100000000 ] - [ -0.0001130800000000, 0.0000821000000000, -0.0012462400000000 ] - [ -0.0002127500000000, 0.0000000000000000, -0.0011418000000000 ] - [ -0.0001130800000000, -0.0000821000000000, -0.0012462400000000 ] - [ -0.0037353700000000, 0.0004157000000000, -0.0138943400000000 ] - [ -0.0039603800000000, 0.0000000000000000, -0.0141172600000000 ] - [ -0.0037353700000000, -0.0004157000000000, -0.0138943400000000 ] - [ -0.0001109500000000, 0.0000000000000000, -0.0014422600000000 ] - [ -0.0005926300000000, 0.0001166100000000, -0.0006461700000000 ] - [ -0.0005926300000000, -0.0001166100000000, -0.0006461700000000 ] - [ 0.0005502700000000, 0.0000000000000000, 0.0023501300000000 ] - [ 0.0009442300000000, 0.0000572500000000, 0.0019668400000000 ] - [ 0.0009442300000000, -0.0000572500000000, 0.0019668400000000 ] - [ -0.0010552300000000, 0.0000000000000000, 0.0117614200000000 ] - [ -0.0072899400000000, 0.0006591300000000, 0.0079668500000000 ] - [ -0.0072899400000000, -0.0006591300000000, 0.0079668500000000 ] - [ -0.0059783000000000, -0.0074055600000000, -0.0100769200000000 ] - [ -0.0082779800000000, 0.0000000000000000, 0.0105900700000000 ] - [ -0.0059783000000000, 0.0074055600000000, -0.0100769200000000 ] - [ -0.0062638100000000, 0.0000000000000000, -0.0376621000000000 ] - [ 0.0128040100000000, -0.0049449700000000, -0.0020887800000000 ] - [ 0.0128040100000000, 0.0049449700000000, -0.0020887800000000 ] - [ -0.0082891500000000, 0.0000000000000000, 0.0112333700000000 ] - [ -0.0076829700000000, -0.0002205100000000, 0.0118784700000000 ] - [ -0.0076829700000000, 0.0002205100000000, 0.0118784700000000 ] - [ 0.0142453600000000, -0.0009862500000000, -0.0012917400000000 ] - [ 0.0148719300000000, 0.0000000000000000, -0.0009328100000000 ] - [ 0.0142453600000000, 0.0009862500000000, -0.0012917400000000 ] - [ 0.0042150500000000, 0.0000000000000000, 0.0180694400000000 ] - [ 0.0010498600000000, -0.0002584000000000, 0.0028622000000000 ] - [ 0.0010498600000000, 0.0002584000000000, 0.0028622000000000 ] - [ 0.0041929900000000, 0.0000000000000000, 0.0032018200000000 ] - [ 0.0012316800000000, 0.0006835300000000, -0.0001908000000000 ] - [ 0.0012316800000000, -0.0006835300000000, -0.0001908000000000 ] - [ 0.0316323100000000, 0.0000000000000000, -0.0354018100000000 ] - [ 0.0010861800000000, -0.0000220300000000, -0.0019345900000000 ] - [ 0.0010861800000000, 0.0000220300000000, -0.0019345900000000 ] - [ 0.0009342800000000, -0.0100428100000000, 0.0054159500000000 ] - [ 0.0009467600000000, 0.0000000000000000, -0.0000207000000000 ] - [ 0.0009342800000000, 0.0100428100000000, 0.0054159500000000 ] - [ -0.0000631300000000, 0.0069496000000000, 0.0045042200000000 ] - [ -0.0000102400000000, 0.0000000000000000, 0.0011402900000000 ] - [ -0.0000631300000000, -0.0069496000000000, 0.0045042200000000 ] - [ 0.0012965700000000, 0.0000000000000000, 0.0114638200000000 ] - [ 0.0006916100000000, -0.0002364500000000, 0.0034923700000000 ] - [ 0.0006916100000000, 0.0002364500000000, 0.0034923700000000 ] - [ -0.0013293100000000, 0.0000000000000000, -0.0090479100000000 ] - [ 0.0033408700000000, 0.0035678500000000, -0.0054091500000000 ] - [ 0.0033408700000000, -0.0035678500000000, -0.0054091500000000 ] - [ 0.0017179200000000, -0.0010743500000000, -0.0000943800000000 ] - [ 0.0012499400000000, 0.0000000000000000, -0.0013525000000000 ] - [ 0.0017179200000000, 0.0010743500000000, -0.0000943800000000 ] - [ -0.0001800700000000, 0.0027782500000000, 0.0065305400000000 ] - [ -0.0000754100000000, 0.0000000000000000, 0.0007985200000000 ] - [ -0.0001800700000000, -0.0027782500000000, 0.0065305400000000 ] - [ -0.0018105300000000, 0.0008326800000000, -0.0078227800000000 ] - [ 0.0004283500000000, 0.0000000000000000, -0.0033801200000000 ] - [ -0.0018105300000000, -0.0008326800000000, -0.0078227800000000 ] - [ -0.0134633500000000, 0.0000000000000000, 0.0003029500000000 ] - [ 0.0006662100000000, -0.0004158000000000, 0.0006645600000000 ] - [ 0.0006662100000000, 0.0004158000000000, 0.0006645600000000 ] - [ -0.0001459700000000, -0.0001191400000000, 0.0004637400000000 ] - [ -0.0000687000000000, 0.0000000000000000, 0.0003554700000000 ] - [ -0.0001459700000000, 0.0001191400000000, 0.0004637400000000 ] - [ -0.0004113800000000, -0.0000418000000000, 0.0004790000000000 ] - [ -0.0001201100000000, 0.0000000000000000, 0.0005443900000000 ] - [ -0.0004113800000000, 0.0000418000000000, 0.0004790000000000 ] - [ -0.0013638100000000, -0.0000140700000000, 0.0005454000000000 ] - [ -0.0013127900000000, 0.0000000000000000, 0.0004788400000000 ] - [ -0.0013638100000000, 0.0000140700000000, 0.0005454000000000 ] - [ 0.0003269800000000, 0.0000000000000000, -0.0006043500000000 ] - [ 0.0002556100000000, -0.0002651000000000, -0.0005649700000000 ] - [ 0.0002556100000000, 0.0002651000000000, -0.0005649700000000 ] - [ -0.0000452800000000, 0.0000000000000000, 0.0003341000000000 ] - [ 0.0000656300000000, -0.0000338600000000, 0.0003113000000000 ] - [ 0.0000656300000000, 0.0000338600000000, 0.0003113000000000 ] - [ -0.0000813200000000, -0.0001750000000000, 0.0019857600000000 ] - [ -0.0000279200000000, 0.0000000000000000, 0.0019464600000000 ] - [ -0.0000813200000000, 0.0001750000000000, 0.0019857600000000 ] - [ 0.0018556600000000, -0.0001080000000000, -0.0046128000000000 ] - [ 0.0018174300000000, 0.0000000000000000, -0.0045497700000000 ] - [ 0.0018556600000000, 0.0001080000000000, -0.0046128000000000 ] - [ -0.0002815900000000, 0.0000000000000000, -0.0007847100000000 ] - [ 0.0012990200000000, -0.0000420200000000, -0.0013781100000000 ] - [ 0.0012990200000000, 0.0000420200000000, -0.0013781100000000 ] - [ 0.0004829500000000, 0.0000000000000000, 0.0002439500000000 ] - [ 0.0000037100000000, -0.0000752900000000, 0.0000111200000000 ] - [ 0.0000037100000000, 0.0000752900000000, 0.0000111200000000 ] - [ 0.0013607100000000, 0.0000000000000000, -0.0042856000000000 ] - [ 0.0005435000000000, -0.0004788900000000, -0.0026493400000000 ] - [ 0.0005435000000000, 0.0004788900000000, -0.0026493400000000 ] - [ 0.0004883400000000, -0.0014270300000000, 0.0000330500000000 ] - [ 0.0001466500000000, 0.0000000000000000, 0.0004834000000000 ] - [ 0.0004883400000000, 0.0014270300000000, 0.0000330500000000 ]- atom: 22 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0006447600000000, 0.0000000000000000, 0.0038864600000000 ] - [ -0.0001439500000000, 0.0014963800000000, 0.0006614300000000 ] - [ -0.0001439500000000, -0.0014963800000000, 0.0006614300000000 ] - [ 0.0178672100000000, 0.0203118100000000, -0.0009326200000000 ] - [ 0.0178672100000000, -0.0203118100000000, -0.0009326200000000 ] - [ -0.0003989200000000, 0.0000000000000000, 0.0007731000000000 ] - [ 0.0020635000000000, 0.0022040200000000, 0.0007218900000000 ] - [ 0.0020635000000000, -0.0022040200000000, 0.0007218900000000 ] - [ 0.0002601800000000, 0.0000000000000000, -0.0000578600000000 ] - [ 0.0099853600000000, 0.0000000000000000, 0.0003338900000000 ] - [ 0.0031655600000000, 0.0015392600000000, 0.0006798600000000 ] - [ 0.0031655600000000, -0.0015392600000000, 0.0006798600000000 ] - [ 0.0064581200000000, -0.0444428800000000, 0.0162251100000000 ] - [ 0.0064581200000000, 0.0444428800000000, 0.0162251100000000 ] - [ -0.0010031700000000, 0.0000000000000000, 0.0014433000000000 ] - [ -0.0007551700000000, -0.0225233400000000, -0.0179442800000000 ] - [ -0.0007551700000000, 0.0225233400000000, -0.0179442800000000 ] - [ -0.0013973900000000, 0.0000000000000000, -0.0038972200000000 ] - [ -0.0205829900000000, 0.0051847300000000, -0.0132341200000000 ] - [ -0.0205829900000000, -0.0051847300000000, -0.0132341200000000 ] - [ -0.0093994400000000, 0.0000000000000000, -0.0145321300000000 ] - [ -0.2542590400000000, 0.0000000000000000, 0.0415626200000000 ] - [ -0.0090066000000000, 0.0065037000000000, -0.0011244000000000 ] - [ -0.0090066000000000, -0.0065037000000000, -0.0011244000000000 ] - [ -0.0444500000000000, 0.0000000000000000, 0.0393771100000000 ] - [ -0.0012336700000000, -0.0032255900000000, -0.0020473800000000 ] - [ -0.0012336700000000, 0.0032255900000000, -0.0020473800000000 ] - [ 0.0094042100000000, 0.0000000000000000, -0.0310012600000000 ] - [ -0.0087617000000000, -0.0063682300000000, 0.0091866200000000 ] - [ -0.0087617000000000, 0.0063682300000000, 0.0091866200000000 ] - [ 0.0095456700000000, 0.0000000000000000, -0.0005537800000000 ] - [ 0.0022641100000000, -0.0013008300000000, -0.0015295800000000 ] - [ 0.0022641100000000, 0.0013008300000000, -0.0015295800000000 ] - [ 0.0046518500000000, 0.0000000000000000, 0.0022948700000000 ] - [ 0.0015867000000000, -0.0005741800000000, 0.0006178300000000 ] - [ 0.0015867000000000, 0.0005741800000000, 0.0006178300000000 ] - [ 0.0005693600000000, 0.0000000000000000, -0.0140805100000000 ] - [ -0.0017243900000000, 0.0000247000000000, -0.0139371100000000 ] - [ -0.0017243900000000, -0.0000247000000000, -0.0139371100000000 ] - [ 0.0038906300000000, 0.0005392700000000, -0.0004475800000000 ] - [ 0.0038906300000000, -0.0005392700000000, -0.0004475800000000 ] - [ 0.0020654600000000, 0.0000000000000000, -0.0006630800000000 ] - [ 0.0033307300000000, 0.0001605800000000, 0.0028529600000000 ] - [ 0.0033307300000000, -0.0001605800000000, 0.0028529600000000 ] - [ 0.0022942000000000, 0.0000000000000000, 0.0024902400000000 ] - [ -0.0017782500000000, -0.0003917000000000, 0.0107764400000000 ] - [ -0.0017782500000000, 0.0003917000000000, 0.0107764400000000 ] - [ -0.0057503800000000, 0.0000000000000000, 0.0087163800000000 ] - [ 0.0039773400000000, 0.0000000000000000, 0.0113641500000000 ] - [ -0.0049671200000000, 0.0017231200000000, 0.0129009700000000 ] - [ -0.0049671200000000, -0.0017231200000000, 0.0129009700000000 ] - [ 0.0180152000000000, -0.0103639800000000, 0.0057493700000000 ] - [ 0.0180152000000000, 0.0103639800000000, 0.0057493700000000 ] - [ 0.0166571700000000, 0.0000000000000000, -0.0007178700000000 ] - [ -0.0093120900000000, -0.0001473600000000, 0.0112313700000000 ] - [ -0.0093120900000000, 0.0001473600000000, 0.0112313700000000 ] - [ -0.0084831800000000, 0.0000000000000000, 0.0115547600000000 ] - [ 0.0119132700000000, 0.0000000000000000, -0.0025756400000000 ] - [ 0.0132076900000000, -0.0007252500000000, -0.0018223800000000 ] - [ 0.0132076900000000, 0.0007252500000000, -0.0018223800000000 ] - [ -0.0011223400000000, 0.0055123000000000, 0.0037746600000000 ] - [ -0.0011223400000000, -0.0055123000000000, 0.0037746600000000 ] - [ 0.0004073000000000, 0.0000000000000000, 0.0013544200000000 ] - [ 0.0009800600000000, 0.0014739600000000, 0.0069736300000000 ] - [ 0.0009800600000000, -0.0014739600000000, 0.0069736300000000 ] - [ 0.0010822800000000, 0.0000000000000000, 0.0020009100000000 ] - [ 0.0103507700000000, 0.0028681700000000, -0.0127197200000000 ] - [ 0.0103507700000000, -0.0028681700000000, -0.0127197200000000 ] - [ 0.0022854100000000, 0.0000000000000000, -0.0028434100000000 ] - [ 0.0168534600000000, 0.0000000000000000, 0.0008708800000000 ] - [ 0.0027729600000000, -0.0069193300000000, 0.0004695700000000 ] - [ 0.0027729600000000, 0.0069193300000000, 0.0004695700000000 ] - [ 0.0120070600000000, 0.0000000000000000, 0.0128925600000000 ] - [ 0.0032577800000000, -0.0037754500000000, 0.0015387100000000 ] - [ 0.0032577800000000, 0.0037754500000000, 0.0015387100000000 ] - [ 0.0201492700000000, -0.0035696500000000, 0.0020726900000000 ] - [ 0.0201492700000000, 0.0035696500000000, 0.0020726900000000 ] - [ 0.0009373600000000, 0.0000000000000000, 0.0025142100000000 ] - [ 0.0100265800000000, -0.0055520200000000, -0.0038470800000000 ] - [ 0.0100265800000000, 0.0055520200000000, -0.0038470800000000 ] - [ 0.0033780100000000, 0.0000000000000000, -0.0029665700000000 ] - [ 0.0825962500000000, 0.0000000000000000, -0.0690726800000000 ] - [ 0.0070014100000000, 0.0007609400000000, -0.0048438900000000 ] - [ 0.0070014100000000, -0.0007609400000000, -0.0048438900000000 ] - [ 0.0608315000000000, 0.0000000000000000, 0.0048387200000000 ] - [ 0.0037689000000000, 0.0010588600000000, 0.0024953800000000 ] - [ 0.0037689000000000, -0.0010588600000000, 0.0024953800000000 ] - [ 0.0002404600000000, 0.0000000000000000, -0.0043653800000000 ] - [ 0.0018680100000000, 0.0010363000000000, -0.0010206700000000 ] - [ 0.0018680100000000, -0.0010363000000000, -0.0010206700000000 ] - [ -0.0064638600000000, 0.0031202600000000, -0.0035593100000000 ] - [ -0.0064638600000000, -0.0031202600000000, -0.0035593100000000 ] - [ -0.0006999300000000, 0.0000000000000000, -0.0001602100000000 ] - [ -0.0064718500000000, 0.0000000000000000, -0.0016712500000000 ] - [ -0.0027043700000000, 0.0020716000000000, -0.0008609500000000 ] - [ -0.0027043700000000, -0.0020716000000000, -0.0008609500000000 ] - [ -0.0018491500000000, 0.0000000000000000, -0.0007655300000000 ] - [ -0.0006687700000000, 0.0003559500000000, -0.0001494800000000 ] - [ -0.0006687700000000, -0.0003559500000000, -0.0001494800000000 ] - [ -0.0052187700000000, 0.0000000000000000, 0.0035721400000000 ] - [ -0.0028036900000000, 0.0003131000000000, 0.0017720100000000 ] - [ -0.0028036900000000, -0.0003131000000000, 0.0017720100000000 ] - [ -0.0020640200000000, -0.0014836000000000, -0.0011079900000000 ] - [ -0.0020640200000000, 0.0014836000000000, -0.0011079900000000 ] - [ -0.0007350900000000, 0.0000000000000000, -0.0009167900000000 ] - [ -0.0015056700000000, -0.0008194000000000, 0.0000536800000000 ] - [ -0.0015056700000000, 0.0008194000000000, 0.0000536800000000 ] - [ -0.0009129900000000, 0.0000000000000000, 0.0001375800000000 ] - [ -0.0027284300000000, 0.0000000000000000, 0.0013841300000000 ] - [ -0.0011720500000000, 0.0001590700000000, 0.0017520200000000 ] - [ -0.0011720500000000, -0.0001590700000000, 0.0017520200000000 ] - [ 0.0003519900000000, 0.0000000000000000, -0.0050587900000000 ] - [ 0.0010553500000000, -0.0000417500000000, -0.0048845300000000 ] - [ 0.0010553500000000, 0.0000417500000000, -0.0048845300000000 ] - [ -0.0012561100000000, 0.0002396000000000, -0.0007930400000000 ] - [ -0.0012561100000000, -0.0002396000000000, -0.0007930400000000 ] - [ -0.0002191500000000, 0.0000000000000000, -0.0011008300000000 ] - [ -0.0022441200000000, 0.0002885300000000, -0.0001675400000000 ] - [ -0.0022441200000000, -0.0002885300000000, -0.0001675400000000 ] - [ -0.0012891700000000, 0.0000000000000000, -0.0000668700000000 ] - [ -0.0011809400000000, 0.0002976300000000, -0.0037527700000000 ] - [ -0.0011809400000000, -0.0002976300000000, -0.0037527700000000 ] - [ -0.0003248300000000, 0.0000000000000000, -0.0031734400000000 ] - [ -0.0094659600000000, 0.0000000000000000, 0.0014321800000000 ] - [ -0.0005702200000000, 0.0013842000000000, 0.0009435000000000 ] - [ -0.0005702200000000, -0.0013842000000000, 0.0009435000000000 ]- atom: 22 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0014168800000000, 0.0000000000000000, -0.0036753100000000 ] - [ -0.0006438800000000, -0.0014826800000000, -0.0004820800000000 ] - [ -0.0006438800000000, 0.0014826800000000, -0.0004820800000000 ] - [ -0.0165845700000000, -0.0204974200000000, 0.0022488900000000 ] - [ -0.0165845700000000, 0.0204974200000000, 0.0022488900000000 ] - [ 0.0018462400000000, 0.0000000000000000, 0.0005204700000000 ] - [ -0.0028213400000000, -0.0021895800000000, -0.0005390500000000 ] - [ -0.0028213400000000, 0.0021895800000000, -0.0005390500000000 ] - [ -0.0010317800000000, 0.0000000000000000, 0.0002347500000000 ] - [ -0.0084425300000000, 0.0000000000000000, 0.0009565200000000 ] - [ -0.0017225900000000, -0.0015240300000000, 0.0006123700000000 ] - [ -0.0017225900000000, 0.0015240300000000, 0.0006123700000000 ] - [ -0.0076978000000000, 0.0438617500000000, -0.0180845400000000 ] - [ -0.0076978000000000, -0.0438617500000000, -0.0180845400000000 ] - [ -0.0002342600000000, 0.0000000000000000, -0.0034479500000000 ] - [ -0.0005122900000000, 0.0222930300000000, 0.0154541600000000 ] - [ -0.0005122900000000, -0.0222930300000000, 0.0154541600000000 ] - [ 0.0002082000000000, 0.0000000000000000, 0.0014954500000000 ] - [ 0.0112391300000000, -0.0051546900000000, -0.0150130300000000 ] - [ 0.0112391300000000, 0.0051546900000000, -0.0150130300000000 ] - [ 0.0001133700000000, 0.0000000000000000, -0.0137322200000000 ] - [ 0.2574361500000000, 0.0000000000000000, -0.0460083200000000 ] - [ 0.0072996000000000, -0.0065809500000000, -0.0000787500000000 ] - [ 0.0072996000000000, 0.0065809500000000, -0.0000787500000000 ] - [ 0.0460949200000000, 0.0000000000000000, -0.0361729800000000 ] - [ 0.0029481900000000, 0.0032126900000000, 0.0051352400000000 ] - [ 0.0029481900000000, -0.0032126900000000, 0.0051352400000000 ] - [ -0.0241589100000000, 0.0000000000000000, 0.0469088300000000 ] - [ -0.0060785500000000, 0.0063323700000000, 0.0068982400000000 ] - [ -0.0060785500000000, -0.0063323700000000, 0.0068982400000000 ] - [ -0.0107060500000000, 0.0000000000000000, -0.0014221300000000 ] - [ -0.0034456500000000, 0.0013006300000000, -0.0004607600000000 ] - [ -0.0034456500000000, -0.0013006300000000, -0.0004607600000000 ] - [ -0.0058038500000000, 0.0000000000000000, -0.0046928900000000 ] - [ -0.0027473400000000, 0.0005747300000000, -0.0030116700000000 ] - [ -0.0027473400000000, -0.0005747300000000, -0.0030116700000000 ] - [ -0.0097914900000000, 0.0000000000000000, -0.0141811400000000 ] - [ -0.0075029100000000, -0.0000231400000000, -0.0143184500000000 ] - [ -0.0075029100000000, 0.0000231400000000, -0.0143184500000000 ] - [ -0.0055496300000000, -0.0005409100000000, -0.0007350800000000 ] - [ -0.0055496300000000, 0.0005409100000000, -0.0007350800000000 ] - [ -0.0037335000000000, 0.0000000000000000, -0.0005204400000000 ] - [ -0.0015927900000000, -0.0001634400000000, 0.0002382700000000 ] - [ -0.0015927900000000, 0.0001634400000000, 0.0002382700000000 ] - [ -0.0005630400000000, 0.0000000000000000, 0.0006040400000000 ] - [ -0.0130542400000000, 0.0003850200000000, 0.0053193100000000 ] - [ -0.0130542400000000, -0.0003850200000000, 0.0053193100000000 ] - [ -0.0090982500000000, 0.0000000000000000, 0.0073683000000000 ] - [ -0.0188081400000000, 0.0000000000000000, 0.0127343300000000 ] - [ -0.0099313700000000, -0.0017149900000000, 0.0111991500000000 ] - [ -0.0099313700000000, 0.0017149900000000, 0.0111991500000000 ] - [ 0.0120861600000000, 0.0102864100000000, -0.0075465100000000 ] - [ 0.0120861600000000, -0.0102864100000000, -0.0075465100000000 ] - [ 0.0134343400000000, 0.0000000000000000, -0.0010902800000000 ] - [ -0.0056161900000000, 0.0001522400000000, 0.0128644100000000 ] - [ -0.0056161900000000, -0.0001522400000000, 0.0128644100000000 ] - [ -0.0064441200000000, 0.0000000000000000, 0.0125378200000000 ] - [ 0.0181596100000000, 0.0000000000000000, 0.0007544700000000 ] - [ 0.0168672200000000, 0.0007269300000000, 0.0000043900000000 ] - [ 0.0168672200000000, -0.0007269300000000, 0.0000043900000000 ] - [ 0.0014793800000000, -0.0054439900000000, -0.0028095200000000 ] - [ 0.0014793800000000, 0.0054439900000000, -0.0028095200000000 ] - [ -0.0000581700000000, 0.0000000000000000, -0.0004237300000000 ] - [ -0.0004567400000000, -0.0014581800000000, -0.0060309300000000 ] - [ -0.0004567400000000, 0.0014581800000000, -0.0060309300000000 ] - [ -0.0005562100000000, 0.0000000000000000, -0.0010737000000000 ] - [ -0.0119481500000000, -0.0028120000000000, 0.0134225900000000 ] - [ -0.0119481500000000, 0.0028120000000000, 0.0134225900000000 ] - [ -0.0039269400000000, 0.0000000000000000, 0.0036158800000000 ] - [ -0.0144285900000000, 0.0000000000000000, -0.0007348800000000 ] - [ -0.0019399800000000, 0.0068479300000000, -0.0014996600000000 ] - [ -0.0019399800000000, -0.0068479300000000, -0.0014996600000000 ] - [ -0.0113108400000000, 0.0000000000000000, -0.0123879200000000 ] - [ -0.0027665000000000, 0.0037476400000000, -0.0008486500000000 ] - [ -0.0027665000000000, -0.0037476400000000, -0.0008486500000000 ] - [ -0.0200492500000000, 0.0036427400000000, 0.0019436100000000 ] - [ -0.0200492500000000, -0.0036427400000000, 0.0019436100000000 ] - [ -0.0006646800000000, 0.0000000000000000, 0.0014633200000000 ] - [ -0.0061035300000000, 0.0055294200000000, -0.0050026500000000 ] - [ -0.0061035300000000, -0.0055294200000000, -0.0050026500000000 ] - [ 0.0005164700000000, 0.0000000000000000, -0.0059026200000000 ] - [ -0.0833914600000000, 0.0000000000000000, 0.0705877200000000 ] - [ -0.0042098100000000, -0.0007651900000000, 0.0016327400000000 ] - [ -0.0042098100000000, 0.0007651900000000, 0.0016327400000000 ] - [ -0.0635371400000000, 0.0000000000000000, -0.0072996800000000 ] - [ -0.0038428600000000, -0.0010571600000000, -0.0023268100000000 ] - [ -0.0038428600000000, 0.0010571600000000, -0.0023268100000000 ] - [ 0.0014778800000000, 0.0000000000000000, -0.0005733200000000 ] - [ -0.0000953400000000, -0.0010306500000000, -0.0038910500000000 ] - [ -0.0000953400000000, 0.0010306500000000, -0.0038910500000000 ] - [ 0.0080069700000000, -0.0030910200000000, 0.0050305000000000 ] - [ 0.0080069700000000, 0.0030910200000000, 0.0050305000000000 ] - [ 0.0022492500000000, 0.0000000000000000, 0.0016496600000000 ] - [ 0.0068153500000000, 0.0000000000000000, 0.0025877100000000 ] - [ 0.0030356600000000, -0.0020775100000000, 0.0017794600000000 ] - [ 0.0030356600000000, 0.0020775100000000, 0.0017794600000000 ] - [ 0.0023475800000000, 0.0000000000000000, 0.0016934800000000 ] - [ 0.0011750700000000, -0.0003545500000000, 0.0010754500000000 ] - [ 0.0011750700000000, 0.0003545500000000, 0.0010754500000000 ] - [ 0.0035247000000000, 0.0000000000000000, -0.0027608900000000 ] - [ 0.0011235200000000, -0.0003118400000000, -0.0009726000000000 ] - [ 0.0011235200000000, 0.0003118400000000, -0.0009726000000000 ] - [ 0.0028470200000000, 0.0014806800000000, 0.0000482600000000 ] - [ 0.0028470200000000, -0.0014806800000000, 0.0000482600000000 ] - [ 0.0015188000000000, 0.0000000000000000, -0.0001403000000000 ] - [ 0.0019526400000000, 0.0008195500000000, 0.0006405700000000 ] - [ 0.0019526400000000, -0.0008195500000000, 0.0006405700000000 ] - [ 0.0013632900000000, 0.0000000000000000, 0.0005562300000000 ] - [ 0.0029461700000000, 0.0000000000000000, 0.0025819600000000 ] - [ 0.0013959800000000, -0.0001611000000000, 0.0022159400000000 ] - [ 0.0013959800000000, 0.0001611000000000, 0.0022159400000000 ] - [ 0.0035245600000000, 0.0000000000000000, -0.0038189500000000 ] - [ 0.0028222400000000, 0.0000395000000000, -0.0039925600000000 ] - [ 0.0028222400000000, -0.0000395000000000, -0.0039925600000000 ] - [ 0.0040499200000000, -0.0002355900000000, -0.0024259800000000 ] - [ 0.0040499200000000, 0.0002355900000000, -0.0024259800000000 ] - [ 0.0030155600000000, 0.0000000000000000, -0.0021121300000000 ] - [ 0.0021674000000000, -0.0002838700000000, 0.0003474300000000 ] - [ 0.0021674000000000, 0.0002838700000000, 0.0003474300000000 ] - [ 0.0012213000000000, 0.0000000000000000, 0.0002450200000000 ] - [ 0.0029467600000000, -0.0002953600000000, -0.0011679600000000 ] - [ 0.0029467600000000, 0.0002953600000000, -0.0011679600000000 ] - [ 0.0020965200000000, 0.0000000000000000, -0.0017487900000000 ] - [ 0.0109588000000000, 0.0000000000000000, 0.0000141200000000 ] - [ 0.0020893400000000, -0.0013840000000000, 0.0005325900000000 ] - [ 0.0020893400000000, 0.0013840000000000, 0.0005325900000000 ]- atom: 22 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003982100000000, -0.0039830100000000, 0.0000893500000000 ] - [ 0.0006705800000000, 0.0020031300000000, 0.0006730600000000 ] - [ -0.0014561600000000, 0.0019923400000000, -0.0004936800000000 ] - [ 0.0163738100000000, 0.0028066600000000, -0.0004305700000000 ] - [ -0.0150278300000000, 0.0027089000000000, 0.0017488100000000 ] - [ 0.0007093000000000, 0.0043097400000000, 0.0006491900000000 ] - [ 0.0001525700000000, -0.0006161600000000, 0.0002971100000000 ] - [ -0.0009122500000000, -0.0006286500000000, -0.0001191800000000 ] - [ -0.0003876200000000, 0.0012258900000000, 0.0000863600000000 ] - [ 0.0007277900000000, -0.0032041300000000, 0.0006445400000000 ] - [ 0.0025023100000000, 0.0016211100000000, 0.0007283300000000 ] - [ -0.0010490900000000, 0.0016112900000000, 0.0005625900000000 ] - [ -0.0392515800000000, -0.0017068400000000, -0.0279163300000000 ] - [ 0.0385059200000000, -0.0015930600000000, 0.0262864400000000 ] - [ -0.0006091500000000, 0.0129772500000000, -0.0009876300000000 ] - [ -0.0166525300000000, -0.0020098900000000, 0.0279760500000000 ] - [ 0.0156852000000000, -0.0019406900000000, -0.0307658400000000 ] - [ -0.0005812400000000, 0.0092872900000000, -0.0012123700000000 ] - [ -0.0000438100000000, -0.0018715800000000, -0.0152271000000000 ] - [ -0.0093664500000000, -0.0019032600000000, -0.0130571400000000 ] - [ -0.0046515700000000, 0.0041483900000000, -0.0141368400000000 ] - [ -0.0018789900000000, -0.1741911800000000, -0.0004696600000000 ] - [ -0.0074063100000000, 0.0511359700000000, 0.0005147600000000 ] - [ 0.0056853600000000, 0.0506938500000000, -0.0017195600000000 ] - [ 0.0007242100000000, -0.0103829900000000, 0.0017263400000000 ] - [ 0.0023570600000000, 0.0041125300000000, -0.0067813800000000 ] - [ -0.0006406700000000, 0.0041364600000000, 0.0097797900000000 ] - [ -0.0073149600000000, -0.0070947500000000, 0.0078071800000000 ] - [ -0.0101910300000000, 0.0028011400000000, 0.0128952800000000 ] - [ -0.0046697600000000, 0.0029056900000000, 0.0032137800000000 ] - [ -0.0005656900000000, -0.0012893800000000, -0.0009908700000000 ] - [ -0.0019230300000000, 0.0006450000000000, -0.0011554900000000 ] - [ 0.0007476100000000, 0.0006525000000000, -0.0008368900000000 ] - [ -0.0005610400000000, -0.0008002500000000, -0.0011886000000000 ] - [ -0.0012517500000000, 0.0003953700000000, -0.0015666300000000 ] - [ 0.0001114200000000, 0.0003989800000000, -0.0008182700000000 ] - [ -0.0046069600000000, -0.0010772500000000, -0.0141298200000000 ] - [ -0.0048331800000000, 0.0005682600000000, -0.0140431000000000 ] - [ -0.0043870900000000, 0.0005671200000000, -0.0142116600000000 ] - [ -0.0013663700000000, -0.0004037200000000, -0.0004221900000000 ] - [ -0.0002840100000000, -0.0004077800000000, -0.0007613500000000 ] - [ -0.0008296800000000, 0.0008181500000000, -0.0005920900000000 ] - [ 0.0001756000000000, -0.0003460200000000, 0.0014323500000000 ] - [ 0.0015644000000000, -0.0003462200000000, 0.0016673900000000 ] - [ 0.0008672800000000, 0.0006899700000000, 0.0015484700000000 ] - [ -0.0110124200000000, -0.0008184100000000, 0.0058840400000000 ] - [ -0.0038012300000000, -0.0008198400000000, 0.0102234900000000 ] - [ -0.0074185700000000, 0.0016119000000000, 0.0080456100000000 ] - [ -0.0074215100000000, 0.0044104300000000, 0.0120636100000000 ] - [ -0.0078476000000000, -0.0021501800000000, 0.0131726400000000 ] - [ -0.0070467000000000, -0.0021758900000000, 0.0109478700000000 ] - [ 0.0136214100000000, 0.0025015000000000, -0.0002376100000000 ] - [ 0.0164868900000000, 0.0026680600000000, -0.0014439000000000 ] - [ 0.0150503000000000, -0.0051330900000000, -0.0009078200000000 ] - [ -0.0068288600000000, 0.0003538700000000, 0.0124076100000000 ] - [ -0.0081046100000000, 0.0003510300000000, 0.0116818100000000 ] - [ -0.0074650500000000, -0.0007334300000000, 0.0120448800000000 ] - [ 0.0150362400000000, 0.0017460700000000, -0.0009095000000000 ] - [ 0.0145945900000000, -0.0009532300000000, -0.0011869400000000 ] - [ 0.0154750000000000, -0.0009533300000000, -0.0006330600000000 ] - [ 0.0070343200000000, 0.0012532400000000, -0.0007620400000000 ] - [ -0.0067693100000000, 0.0012653800000000, 0.0017115300000000 ] - [ 0.0001684500000000, -0.0020540400000000, 0.0004640300000000 ] - [ 0.0021475200000000, 0.0007489400000000, -0.0058810200000000 ] - [ -0.0016324300000000, 0.0007329300000000, 0.0068923200000000 ] - [ 0.0002613500000000, -0.0016712400000000, 0.0004735100000000 ] - [ -0.0010463400000000, 0.0008141500000000, 0.0061872500000000 ] - [ -0.0005787800000000, 0.0008302600000000, -0.0054858800000000 ] - [ -0.0008171800000000, -0.0020987100000000, 0.0003803100000000 ] - [ 0.0001173900000000, 0.0265142300000000, -0.0007045900000000 ] - [ -0.0055233700000000, -0.0103106000000000, -0.0046515100000000 ] - [ 0.0062961400000000, -0.0102525100000000, 0.0035825000000000 ] - [ 0.0001309000000000, 0.0203448600000000, 0.0005934600000000 ] - [ -0.0025905900000000, -0.0082051300000000, 0.0049158500000000 ] - [ 0.0030490700000000, -0.0081485600000000, -0.0041844100000000 ] - [ 0.0062219100000000, 0.0212194600000000, 0.0041056300000000 ] - [ -0.0053871000000000, 0.0255259000000000, -0.0002670300000000 ] - [ 0.0001219100000000, -0.0195801700000000, 0.0019861000000000 ] - [ 0.0008733400000000, 0.0024595100000000, -0.0079500700000000 ] - [ 0.0030747900000000, 0.0025448700000000, -0.0009065600000000 ] - [ 0.0019457800000000, -0.0049228500000000, -0.0044245400000000 ] - [ 0.0016067400000000, 0.0178488600000000, -0.0018117000000000 ] - [ 0.0091764700000000, -0.0046581000000000, -0.0086493100000000 ] - [ -0.0063265600000000, -0.0046154100000000, 0.0054080700000000 ] - [ 0.0001943700000000, 0.0149881000000000, 0.0001695100000000 ] - [ 0.0031586900000000, -0.0049959300000000, 0.0071101500000000 ] - [ -0.0031943700000000, -0.0049549600000000, -0.0068894600000000 ] - [ 0.0008804200000000, 0.0011798000000000, -0.0024622800000000 ] - [ 0.0021286800000000, -0.0005039800000000, -0.0009438800000000 ] - [ -0.0003471400000000, -0.0005193900000000, -0.0039491800000000 ] - [ 0.0101822500000000, 0.0007769600000000, 0.0047357600000000 ] - [ -0.0087330700000000, 0.0007526400000000, -0.0032924700000000 ] - [ 0.0007654400000000, -0.0017852800000000, 0.0007399800000000 ] - [ 0.0001500200000000, 0.0016064400000000, 0.0004539900000000 ] - [ 0.0010286800000000, -0.0007539900000000, 0.0006863000000000 ] - [ -0.0007128000000000, -0.0007714200000000, 0.0002238900000000 ] - [ 0.0002492600000000, 0.0004034200000000, 0.0004586700000000 ] - [ 0.0004311900000000, -0.0002073400000000, 0.0005309100000000 ] - [ 0.0000758900000000, -0.0002099500000000, 0.0003900100000000 ] - [ -0.0008503100000000, 0.0003581700000000, 0.0004096100000000 ] - [ -0.0005233800000000, -0.0001760500000000, 0.0001235900000000 ] - [ -0.0011603500000000, -0.0001780800000000, 0.0006811300000000 ] - [ 0.0000573100000000, 0.0004846100000000, -0.0004444600000000 ] - [ 0.0007171400000000, 0.0004931500000000, -0.0006146300000000 ] - [ 0.0003910100000000, -0.0010048700000000, -0.0005287700000000 ] - [ 0.0003929100000000, 0.0003443900000000, 0.0003280500000000 ] - [ 0.0000494800000000, 0.0003485400000000, 0.0003640000000000 ] - [ 0.0002230500000000, -0.0006968600000000, 0.0003461500000000 ] - [ 0.0001066500000000, 0.0007093300000000, 0.0019826000000000 ] - [ 0.0002736100000000, -0.0003595800000000, 0.0020499000000000 ] - [ -0.0000521800000000, -0.0003604900000000, 0.0019176500000000 ] - [ 0.0019364800000000, 0.0007126200000000, -0.0044408900000000 ] - [ 0.0020306000000000, -0.0003570100000000, -0.0044097000000000 ] - [ 0.0018452500000000, -0.0003567500000000, -0.0044700700000000 ] - [ 0.0020786900000000, 0.0002646300000000, -0.0017953700000000 ] - [ 0.0007090400000000, 0.0002642800000000, -0.0014179600000000 ] - [ 0.0013960300000000, -0.0005241600000000, -0.0016059600000000 ] - [ 0.0004817500000000, 0.0002498300000000, 0.0000274300000000 ] - [ -0.0005590300000000, 0.0002496200000000, 0.0001486500000000 ] - [ -0.0000361000000000, -0.0005082300000000, 0.0000888300000000 ] - [ 0.0015059000000000, 0.0003475700000000, -0.0019622300000000 ] - [ 0.0002565600000000, 0.0003473300000000, -0.0029638100000000 ] - [ 0.0008834100000000, -0.0007060500000000, -0.0024626000000000 ] - [ 0.0007328700000000, 0.0013056700000000, 0.0007385800000000 ] - [ 0.0023084800000000, -0.0005757300000000, 0.0008702800000000 ] - [ -0.0007870800000000, -0.0005878700000000, 0.0006104800000000 ]- atom: 22 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0006120200000000, 0.0000000000000000, 0.0055434300000000 ] - [ -0.0008783400000000, 0.0000483000000000, 0.0013586200000000 ] - [ -0.0008783400000000, -0.0000483000000000, 0.0013586200000000 ] - [ -0.0035698200000000, -0.0048633000000000, -0.0093759600000000 ] - [ -0.0035698200000000, 0.0048633000000000, -0.0093759600000000 ] - [ 0.0013456200000000, 0.0000000000000000, 0.0003310400000000 ] - [ 0.0004709900000000, 0.0005048200000000, 0.0016985200000000 ] - [ 0.0004709900000000, -0.0005048200000000, 0.0016985200000000 ] - [ -0.0000706500000000, 0.0000000000000000, 0.0003009100000000 ] - [ 0.0002641700000000, 0.0000000000000000, -0.0022432200000000 ] - [ -0.0001483700000000, -0.0002868300000000, -0.0001634000000000 ] - [ -0.0001483700000000, 0.0002868300000000, -0.0001634000000000 ] - [ 0.0086228400000000, -0.0233737300000000, -0.0075298900000000 ] - [ 0.0086228400000000, 0.0233737300000000, -0.0075298900000000 ] - [ -0.0007762600000000, 0.0000000000000000, -0.0022283100000000 ] - [ -0.0140985000000000, 0.0343787500000000, 0.0011899300000000 ] - [ -0.0140985000000000, -0.0343787500000000, 0.0011899300000000 ] - [ -0.0022174600000000, 0.0000000000000000, -0.0009283300000000 ] - [ -0.0031829800000000, -0.0002354500000000, -0.0028594500000000 ] - [ -0.0031829800000000, 0.0002354500000000, -0.0028594500000000 ] - [ -0.0037893500000000, 0.0000000000000000, -0.0126606700000000 ] - [ 0.0846058600000000, 0.0000000000000000, -0.2332398600000000 ] - [ -0.0001402900000000, -0.0021169500000000, -0.0033073100000000 ] - [ -0.0001402900000000, 0.0021169500000000, -0.0033073100000000 ] - [ 0.0014521800000000, 0.0000000000000000, 0.0709814800000000 ] - [ 0.0026945100000000, -0.0049320100000000, 0.0045938500000000 ] - [ 0.0026945100000000, 0.0049320100000000, 0.0045938500000000 ] - [ -0.0312559100000000, 0.0000000000000000, 0.0666183100000000 ] - [ -0.0071621700000000, 0.0052037600000000, 0.0088895400000000 ] - [ -0.0071621700000000, -0.0052037600000000, 0.0088895400000000 ] - [ -0.0053633200000000, 0.0000000000000000, -0.0035385500000000 ] - [ -0.0008487600000000, 0.0004375800000000, -0.0006682300000000 ] - [ -0.0008487600000000, -0.0004375800000000, -0.0006682300000000 ] - [ 0.0001303100000000, 0.0000000000000000, -0.0017480400000000 ] - [ -0.0008118900000000, -0.0000727600000000, -0.0018288800000000 ] - [ -0.0008118900000000, 0.0000727600000000, -0.0018288800000000 ] - [ -0.0049386100000000, 0.0000000000000000, -0.0132203900000000 ] - [ -0.0045494800000000, 0.0000876300000000, -0.0140274900000000 ] - [ -0.0045494800000000, -0.0000876300000000, -0.0140274900000000 ] - [ -0.0013949000000000, -0.0002463400000000, -0.0010664400000000 ] - [ -0.0013949000000000, 0.0002463400000000, -0.0010664400000000 ] - [ -0.0013397300000000, 0.0000000000000000, -0.0005582000000000 ] - [ 0.0004644500000000, 0.0000130900000000, 0.0017764200000000 ] - [ 0.0004644500000000, -0.0000130900000000, 0.0017764200000000 ] - [ 0.0005150600000000, 0.0000000000000000, 0.0016407800000000 ] - [ -0.0062465500000000, -0.0003129700000000, 0.0088816800000000 ] - [ -0.0062465500000000, 0.0003129700000000, 0.0088816800000000 ] - [ -0.0077836000000000, 0.0000000000000000, 0.0078023400000000 ] - [ -0.0064298900000000, 0.0000000000000000, -0.0054835900000000 ] - [ -0.0079040000000000, -0.0002151500000000, 0.0094590400000000 ] - [ -0.0079040000000000, 0.0002151500000000, 0.0094590400000000 ] - [ 0.0145377700000000, 0.0088157800000000, -0.0086699600000000 ] - [ 0.0145377700000000, -0.0088157800000000, -0.0086699600000000 ] - [ 0.0142308900000000, 0.0000000000000000, -0.0015068000000000 ] - [ -0.0074890500000000, 0.0001265800000000, 0.0117735000000000 ] - [ -0.0074890500000000, -0.0001265800000000, 0.0117735000000000 ] - [ -0.0073998500000000, 0.0000000000000000, 0.0119698700000000 ] - [ 0.0146934400000000, 0.0000000000000000, -0.0010496000000000 ] - [ 0.0149096100000000, -0.0003674100000000, -0.0009434400000000 ] - [ 0.0149096100000000, 0.0003674100000000, -0.0009434400000000 ] - [ 0.0036503200000000, -0.0014783600000000, 0.0091067900000000 ] - [ 0.0036503200000000, 0.0014783600000000, 0.0091067900000000 ] - [ 0.0007497000000000, 0.0000000000000000, 0.0017444800000000 ] - [ 0.0025500700000000, -0.0026160700000000, -0.0065125500000000 ] - [ 0.0025500700000000, 0.0026160700000000, -0.0065125500000000 ] - [ 0.0005907900000000, 0.0000000000000000, -0.0009337800000000 ] - [ -0.0013262200000000, 0.0028998900000000, -0.0031229200000000 ] - [ -0.0013262200000000, -0.0028998900000000, -0.0031229200000000 ] - [ -0.0009023800000000, 0.0000000000000000, 0.0003557100000000 ] - [ -0.0066930100000000, 0.0000000000000000, 0.0100930500000000 ] - [ 0.0013718500000000, -0.0023867400000000, 0.0012760300000000 ] - [ 0.0013718500000000, 0.0023867400000000, 0.0012760300000000 ] - [ 0.0060798400000000, 0.0000000000000000, 0.0004232000000000 ] - [ -0.0016060600000000, 0.0046449600000000, 0.0015501000000000 ] - [ -0.0016060600000000, -0.0046449600000000, 0.0015501000000000 ] - [ -0.0036358400000000, 0.0019277700000000, 0.0205430600000000 ] - [ -0.0036358400000000, -0.0019277700000000, 0.0205430600000000 ] - [ 0.0006817900000000, 0.0000000000000000, 0.0030496100000000 ] - [ 0.0031462000000000, -0.0082166300000000, -0.0109359100000000 ] - [ 0.0031462000000000, 0.0082166300000000, -0.0109359100000000 ] - [ 0.0021440900000000, 0.0000000000000000, -0.0054549300000000 ] - [ -0.0742784400000000, 0.0000000000000000, 0.0861697500000000 ] - [ -0.0004941200000000, -0.0003319700000000, 0.0003242700000000 ] - [ -0.0004941200000000, 0.0003319700000000, 0.0003242700000000 ] - [ 0.0278631600000000, 0.0000000000000000, 0.0333566600000000 ] - [ -0.0008326500000000, 0.0006173900000000, 0.0008777500000000 ] - [ -0.0008326500000000, -0.0006173900000000, 0.0008777500000000 ] - [ -0.0030027800000000, 0.0000000000000000, -0.0192115400000000 ] - [ 0.0001488500000000, -0.0001241100000000, -0.0047532600000000 ] - [ 0.0001488500000000, 0.0001241100000000, -0.0047532600000000 ] - [ -0.0013583600000000, 0.0017985600000000, 0.0003206500000000 ] - [ -0.0013583600000000, -0.0017985600000000, 0.0003206500000000 ] - [ 0.0010908100000000, 0.0000000000000000, 0.0009656000000000 ] - [ -0.0007997900000000, 0.0000000000000000, 0.0023085200000000 ] - [ 0.0011087800000000, -0.0009215800000000, 0.0008916400000000 ] - [ 0.0011087800000000, 0.0009215800000000, 0.0008916400000000 ] - [ -0.0006824100000000, 0.0000000000000000, 0.0003407900000000 ] - [ -0.0000277000000000, 0.0000356500000000, 0.0006656700000000 ] - [ -0.0000277000000000, -0.0000356500000000, 0.0006656700000000 ] - [ 0.0005309300000000, 0.0000000000000000, -0.0008152600000000 ] - [ -0.0008530600000000, 0.0000207600000000, 0.0001335100000000 ] - [ -0.0008530600000000, -0.0000207600000000, 0.0001335100000000 ] - [ 0.0008378000000000, 0.0006581800000000, -0.0003034100000000 ] - [ 0.0008378000000000, -0.0006581800000000, -0.0003034100000000 ] - [ 0.0005422300000000, 0.0000000000000000, -0.0005215800000000 ] - [ 0.0002332300000000, -0.0001412000000000, 0.0004326800000000 ] - [ 0.0002332300000000, 0.0001412000000000, 0.0004326800000000 ] - [ 0.0003941700000000, 0.0000000000000000, 0.0003875200000000 ] - [ 0.0005340700000000, 0.0000000000000000, 0.0025073900000000 ] - [ 0.0002961700000000, -0.0000989600000000, 0.0020406800000000 ] - [ 0.0002961700000000, 0.0000989600000000, 0.0020406800000000 ] - [ 0.0020154000000000, 0.0000000000000000, -0.0045739200000000 ] - [ 0.0020582100000000, -0.0000193500000000, -0.0044576700000000 ] - [ 0.0020582100000000, 0.0000193500000000, -0.0044576700000000 ] - [ 0.0014614100000000, 0.0000409900000000, -0.0014311700000000 ] - [ 0.0014614100000000, -0.0000409900000000, -0.0014311700000000 ] - [ 0.0017298500000000, 0.0000000000000000, -0.0014986200000000 ] - [ 0.0005419200000000, 0.0000768900000000, 0.0002298000000000 ] - [ 0.0005419200000000, -0.0000768900000000, 0.0002298000000000 ] - [ 0.0002897600000000, 0.0000000000000000, 0.0000367400000000 ] - [ 0.0012874700000000, 0.0000939700000000, -0.0027905100000000 ] - [ 0.0012874700000000, -0.0000939700000000, -0.0027905100000000 ] - [ 0.0011106300000000, 0.0000000000000000, -0.0024356500000000 ] - [ 0.0094327600000000, 0.0000000000000000, -0.0011860700000000 ] - [ 0.0008256400000000, -0.0001996300000000, 0.0007889900000000 ] - [ 0.0008256400000000, 0.0001996300000000, 0.0007889900000000 ]- atom: 22 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0001481200000000, 0.0000000000000000, -0.0054079000000000 ] - [ 0.0001024100000000, -0.0000411400000000, -0.0011918600000000 ] - [ 0.0001024100000000, 0.0000411400000000, -0.0011918600000000 ] - [ 0.0050184800000000, 0.0048424500000000, 0.0106750900000000 ] - [ 0.0050184800000000, -0.0048424500000000, 0.0106750900000000 ] - [ 0.0000935800000000, 0.0000000000000000, 0.0009601400000000 ] - [ -0.0012653100000000, -0.0005097000000000, -0.0015326000000000 ] - [ -0.0012653100000000, 0.0005097000000000, -0.0015326000000000 ] - [ -0.0007148400000000, 0.0000000000000000, -0.0001267600000000 ] - [ 0.0011802200000000, 0.0000000000000000, 0.0035613800000000 ] - [ 0.0015868900000000, 0.0002903500000000, 0.0014631000000000 ] - [ 0.0015868900000000, -0.0002903500000000, 0.0014631000000000 ] - [ -0.0098207900000000, 0.0234964800000000, 0.0054169800000000 ] - [ -0.0098207900000000, -0.0234964800000000, 0.0054169800000000 ] - [ -0.0004438800000000, 0.0000000000000000, 0.0002214500000000 ] - [ 0.0130598800000000, -0.0347993000000000, -0.0035263300000000 ] - [ 0.0130598800000000, 0.0347993000000000, -0.0035263300000000 ] - [ 0.0010535400000000, 0.0000000000000000, -0.0014530400000000 ] - [ -0.0060898600000000, 0.0001502600000000, -0.0254347900000000 ] - [ -0.0060898600000000, -0.0001502600000000, -0.0254347900000000 ] - [ -0.0054672100000000, 0.0000000000000000, -0.0156171800000000 ] - [ -0.0791739500000000, 0.0000000000000000, 0.2287296000000000 ] - [ -0.0015377400000000, 0.0020304400000000, 0.0021400600000000 ] - [ -0.0015377400000000, -0.0020304400000000, 0.0021400600000000 ] - [ -0.0000078300000000, 0.0000000000000000, -0.0688092000000000 ] - [ -0.0009920700000000, 0.0049771200000000, -0.0014960000000000 ] - [ -0.0009920700000000, -0.0049771200000000, -0.0014960000000000 ] - [ 0.0163772800000000, 0.0000000000000000, -0.0508415100000000 ] - [ -0.0076877500000000, -0.0052178200000000, 0.0071736700000000 ] - [ -0.0076877500000000, 0.0052178200000000, 0.0071736700000000 ] - [ 0.0041979800000000, 0.0000000000000000, 0.0015521600000000 ] - [ -0.0003547900000000, -0.0004399100000000, -0.0013321200000000 ] - [ -0.0003547900000000, 0.0004399100000000, -0.0013321200000000 ] - [ -0.0013022500000000, 0.0000000000000000, -0.0006419000000000 ] - [ -0.0003520600000000, 0.0000730900000000, -0.0005682300000000 ] - [ -0.0003520600000000, -0.0000730900000000, -0.0005682300000000 ] - [ -0.0043071300000000, 0.0000000000000000, -0.0150471000000000 ] - [ -0.0046966200000000, -0.0000884500000000, -0.0142291000000000 ] - [ -0.0046966200000000, 0.0000884500000000, -0.0142291000000000 ] - [ -0.0002844600000000, 0.0002483700000000, -0.0001161600000000 ] - [ -0.0002844600000000, -0.0002483700000000, -0.0001161600000000 ] - [ -0.0003390600000000, 0.0000000000000000, -0.0006281300000000 ] - [ 0.0012718800000000, -0.0000145100000000, 0.0013134600000000 ] - [ 0.0012718800000000, 0.0000145100000000, 0.0013134600000000 ] - [ 0.0012207800000000, 0.0000000000000000, 0.0014514400000000 ] - [ -0.0086238500000000, 0.0003148900000000, 0.0071898200000000 ] - [ -0.0086238500000000, -0.0003148900000000, 0.0071898200000000 ] - [ -0.0070668200000000, 0.0000000000000000, 0.0082811000000000 ] - [ -0.0084406900000000, 0.0000000000000000, 0.0297721400000000 ] - [ -0.0070033100000000, 0.0001994000000000, 0.0146516800000000 ] - [ -0.0070033100000000, -0.0001994000000000, 0.0146516800000000 ] - [ 0.0155864100000000, -0.0088705700000000, 0.0068868000000000 ] - [ 0.0155864100000000, 0.0088705700000000, 0.0068868000000000 ] - [ 0.0158596000000000, 0.0000000000000000, -0.0002954700000000 ] - [ -0.0074279900000000, -0.0001239600000000, 0.0123281300000000 ] - [ -0.0074279900000000, 0.0001239600000000, 0.0123281300000000 ] - [ -0.0075222900000000, 0.0000000000000000, 0.0121257800000000 ] - [ 0.0154021100000000, 0.0000000000000000, -0.0007588200000000 ] - [ 0.0151777400000000, 0.0003781200000000, -0.0008683600000000 ] - [ 0.0151777400000000, -0.0003781200000000, -0.0008683600000000 ] - [ -0.0033361200000000, 0.0015063100000000, -0.0082694800000000 ] - [ -0.0033361200000000, -0.0015063100000000, -0.0082694800000000 ] - [ -0.0004142800000000, 0.0000000000000000, -0.0008371000000000 ] - [ -0.0020428000000000, 0.0026330800000000, 0.0074448300000000 ] - [ -0.0020428000000000, -0.0026330800000000, 0.0074448300000000 ] - [ -0.0000756500000000, 0.0000000000000000, 0.0018646900000000 ] - [ -0.0004197300000000, -0.0028795700000000, 0.0039543200000000 ] - [ -0.0004197300000000, 0.0028795700000000, 0.0039543200000000 ] - [ -0.0007652900000000, 0.0000000000000000, 0.0004441100000000 ] - [ 0.0078372500000000, 0.0000000000000000, -0.0105712700000000 ] - [ -0.0005705200000000, 0.0024063300000000, -0.0023281800000000 ] - [ -0.0005705200000000, -0.0024063300000000, -0.0023281800000000 ] - [ -0.0048891600000000, 0.0000000000000000, -0.0007936100000000 ] - [ 0.0020882600000000, -0.0046989700000000, -0.0008735700000000 ] - [ 0.0020882600000000, 0.0046989700000000, -0.0008735700000000 ] - [ 0.0036995900000000, -0.0016055100000000, -0.0165320300000000 ] - [ 0.0036995900000000, 0.0016055100000000, -0.0165320300000000 ] - [ -0.0004317800000000, 0.0000000000000000, 0.0009108100000000 ] - [ 0.0007531700000000, 0.0082835600000000, 0.0020962600000000 ] - [ 0.0007531700000000, -0.0082835600000000, 0.0020962600000000 ] - [ 0.0017419500000000, 0.0000000000000000, -0.0034192400000000 ] - [ 0.0706807900000000, 0.0000000000000000, -0.0838377000000000 ] - [ 0.0032835800000000, 0.0003322100000000, -0.0035243200000000 ] - [ 0.0032835800000000, -0.0003322100000000, -0.0035243200000000 ] - [ -0.0293933000000000, 0.0000000000000000, -0.0338900700000000 ] - [ 0.0007620900000000, -0.0006139600000000, -0.0007352200000000 ] - [ 0.0007620900000000, 0.0006139600000000, -0.0007352200000000 ] - [ 0.0048000400000000, 0.0000000000000000, 0.0144172100000000 ] - [ 0.0016324100000000, 0.0001221500000000, -0.0001522300000000 ] - [ 0.0016324100000000, -0.0001221500000000, -0.0001522300000000 ] - [ 0.0029393100000000, -0.0018127500000000, 0.0011803800000000 ] - [ 0.0029393100000000, 0.0018127500000000, 0.0011803800000000 ] - [ 0.0004572000000000, 0.0000000000000000, 0.0005241300000000 ] - [ 0.0011413400000000, 0.0000000000000000, -0.0013973900000000 ] - [ -0.0007719500000000, 0.0009191300000000, 0.0000298100000000 ] - [ -0.0007719500000000, -0.0009191300000000, 0.0000298100000000 ] - [ 0.0012043500000000, 0.0000000000000000, 0.0005834900000000 ] - [ 0.0005449400000000, -0.0000360700000000, 0.0002583200000000 ] - [ 0.0005449400000000, 0.0000360700000000, 0.0002583200000000 ] - [ -0.0022152600000000, 0.0000000000000000, 0.0016247100000000 ] - [ -0.0008124400000000, -0.0000211500000000, 0.0006603800000000 ] - [ -0.0008124400000000, 0.0000211500000000, 0.0006603800000000 ] - [ -0.0000475500000000, -0.0006626600000000, -0.0007518300000000 ] - [ -0.0000475500000000, 0.0006626600000000, -0.0007518300000000 ] - [ 0.0002482000000000, 0.0000000000000000, -0.0005324100000000 ] - [ 0.0002213000000000, 0.0001421600000000, 0.0002606600000000 ] - [ 0.0002213000000000, -0.0001421600000000, 0.0002606600000000 ] - [ 0.0000600600000000, 0.0000000000000000, 0.0003060900000000 ] - [ -0.0003082200000000, 0.0000000000000000, 0.0014597500000000 ] - [ -0.0000652700000000, 0.0000995700000000, 0.0019287700000000 ] - [ -0.0000652700000000, -0.0000995700000000, 0.0019287700000000 ] - [ 0.0018668400000000, 0.0000000000000000, -0.0043020800000000 ] - [ 0.0018232400000000, 0.0000193800000000, -0.0044182700000000 ] - [ 0.0018232400000000, -0.0000193800000000, -0.0044182700000000 ] - [ 0.0013472000000000, -0.0000413200000000, -0.0017923000000000 ] - [ 0.0013472000000000, 0.0000413200000000, -0.0017923000000000 ] - [ 0.0010730900000000, 0.0000000000000000, -0.0017189900000000 ] - [ -0.0006084200000000, -0.0000774000000000, -0.0000525600000000 ] - [ -0.0006084200000000, 0.0000774000000000, -0.0000525600000000 ] - [ -0.0003534700000000, 0.0000000000000000, 0.0001418200000000 ] - [ 0.0004833100000000, -0.0000945900000000, -0.0021231200000000 ] - [ 0.0004833100000000, 0.0000945900000000, -0.0021231200000000 ] - [ 0.0006610500000000, 0.0000000000000000, -0.0024845400000000 ] - [ -0.0079458200000000, 0.0000000000000000, 0.0026749800000000 ] - [ 0.0007138700000000, 0.0001984000000000, 0.0006983500000000 ] - [ 0.0007138700000000, -0.0001984000000000, 0.0006983500000000 ]- atom: 25 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0046412600000000, 0.0000000000000000, -0.0023739900000000 ] - [ 0.0014331000000000, 0.0007725500000000, -0.0005120000000000 ] - [ 0.0014331000000000, -0.0007725500000000, -0.0005120000000000 ] - [ 0.0020991000000000, 0.0057054200000000, -0.0041616500000000 ] - [ 0.0020991000000000, -0.0057054200000000, -0.0041616500000000 ] - [ -0.0007504600000000, 0.0000000000000000, 0.0003225400000000 ] - [ 0.0079986100000000, 0.0108812500000000, 0.0056488400000000 ] - [ 0.0079986100000000, -0.0108812500000000, 0.0056488400000000 ] - [ -0.0016445600000000, 0.0000000000000000, 0.0000596100000000 ] - [ 0.0037700700000000, 0.0000000000000000, 0.0022478900000000 ] - [ 0.0026130700000000, 0.0004610600000000, 0.0012856200000000 ] - [ 0.0026130700000000, -0.0004610600000000, 0.0012856200000000 ] - [ -0.0015081100000000, 0.0006349400000000, 0.0003916200000000 ] - [ -0.0015081100000000, -0.0006349400000000, 0.0003916200000000 ] - [ 0.0005710000000000, 0.0000000000000000, -0.0006593100000000 ] - [ 0.0089558800000000, -0.0257090000000000, 0.0070284100000000 ] - [ 0.0089558800000000, 0.0257090000000000, 0.0070284100000000 ] - [ 0.0005009700000000, 0.0000000000000000, -0.0002738700000000 ] - [ -0.0062739800000000, -0.0211670200000000, -0.0252212600000000 ] - [ -0.0062739800000000, 0.0211670200000000, -0.0252212600000000 ] - [ -0.0045034100000000, 0.0000000000000000, -0.0148913700000000 ] - [ -0.0462018300000000, 0.0000000000000000, -0.0064780400000000 ] - [ -0.0029641000000000, -0.0014856900000000, 0.0009640100000000 ] - [ -0.0029641000000000, 0.0014856900000000, 0.0009640100000000 ] - [ -0.2018488300000000, 0.0000000000000000, -0.0457753400000000 ] - [ -0.0033541000000000, 0.0034290700000000, 0.0017970500000000 ] - [ -0.0033541000000000, -0.0034290700000000, 0.0017970500000000 ] - [ -0.0490997600000000, 0.0000000000000000, 0.0346637700000000 ] - [ -0.0111495800000000, -0.0025448100000000, 0.0048728900000000 ] - [ -0.0111495800000000, 0.0025448100000000, 0.0048728900000000 ] - [ 0.0029304900000000, 0.0000000000000000, -0.0005426100000000 ] - [ -0.0015113700000000, -0.0012089600000000, -0.0010668700000000 ] - [ -0.0015113700000000, 0.0012089600000000, -0.0010668700000000 ] - [ 0.0041783600000000, 0.0000000000000000, -0.0033973400000000 ] - [ 0.0002468600000000, -0.0009387600000000, -0.0016130200000000 ] - [ 0.0002468600000000, 0.0009387600000000, -0.0016130200000000 ] - [ -0.0000062500000000, 0.0000000000000000, -0.0131142100000000 ] - [ -0.0029381100000000, -0.0006055900000000, -0.0139513700000000 ] - [ -0.0029381100000000, 0.0006055900000000, -0.0139513700000000 ] - [ 0.0016338100000000, 0.0006956900000000, -0.0006303600000000 ] - [ 0.0016338100000000, -0.0006956900000000, -0.0006303600000000 ] - [ 0.0005970900000000, 0.0000000000000000, -0.0007360800000000 ] - [ 0.0032247200000000, 0.0005208300000000, 0.0021667100000000 ] - [ 0.0032247200000000, -0.0005208300000000, 0.0021667100000000 ] - [ 0.0023215000000000, 0.0000000000000000, 0.0019352800000000 ] - [ -0.0051054000000000, 0.0003824200000000, 0.0087663500000000 ] - [ -0.0051054000000000, -0.0003824200000000, 0.0087663500000000 ] - [ -0.0056729700000000, 0.0000000000000000, 0.0087070100000000 ] - [ 0.0232502000000000, 0.0000000000000000, 0.0083864700000000 ] - [ -0.0054177700000000, -0.0039932200000000, 0.0125251300000000 ] - [ -0.0054177700000000, 0.0039932200000000, 0.0125251300000000 ] - [ 0.0259250600000000, -0.0039058800000000, 0.0022946100000000 ] - [ 0.0259250600000000, 0.0039058800000000, 0.0022946100000000 ] - [ 0.0168620900000000, 0.0000000000000000, 0.0010409700000000 ] - [ -0.0091288600000000, -0.0005553700000000, 0.0117774500000000 ] - [ -0.0091288600000000, 0.0005553700000000, 0.0117774500000000 ] - [ -0.0081993600000000, 0.0000000000000000, 0.0119192400000000 ] - [ 0.0130864500000000, 0.0000000000000000, -0.0017984700000000 ] - [ 0.0139978000000000, 0.0002486900000000, -0.0014238600000000 ] - [ 0.0139978000000000, -0.0002486900000000, -0.0014238600000000 ] - [ -0.0027439900000000, 0.0017036700000000, -0.0047214200000000 ] - [ -0.0027439900000000, -0.0017036700000000, -0.0047214200000000 ] - [ -0.0006896400000000, 0.0000000000000000, -0.0005338900000000 ] - [ -0.0013882900000000, 0.0033887100000000, 0.0029446600000000 ] - [ -0.0013882900000000, -0.0033887100000000, 0.0029446600000000 ] - [ -0.0001388000000000, 0.0000000000000000, 0.0008157000000000 ] - [ -0.0018495200000000, 0.0007083300000000, 0.0022625100000000 ] - [ -0.0018495200000000, -0.0007083300000000, 0.0022625100000000 ] - [ -0.0015959900000000, 0.0000000000000000, 0.0011419300000000 ] - [ 0.0061484300000000, 0.0000000000000000, 0.0000060900000000 ] - [ 0.0008871700000000, -0.0001568900000000, -0.0005535100000000 ] - [ 0.0008871700000000, 0.0001568900000000, -0.0005535100000000 ] - [ 0.0112283400000000, 0.0000000000000000, -0.0095618500000000 ] - [ 0.0022488600000000, -0.0031933800000000, -0.0004480900000000 ] - [ 0.0022488600000000, 0.0031933800000000, -0.0004480900000000 ] - [ 0.0050969400000000, -0.0035181200000000, 0.0002967100000000 ] - [ 0.0050969400000000, 0.0035181200000000, 0.0002967100000000 ] - [ 0.0006480600000000, 0.0000000000000000, 0.0012169600000000 ] - [ 0.0205716400000000, -0.0081078600000000, -0.0022282000000000 ] - [ 0.0205716400000000, 0.0081078600000000, -0.0022282000000000 ] - [ 0.0017880100000000, 0.0000000000000000, -0.0047631000000000 ] - [ 0.0046510000000000, 0.0000000000000000, 0.0003861400000000 ] - [ 0.0027990700000000, 0.0007727900000000, -0.0018272200000000 ] - [ 0.0027990700000000, -0.0007727900000000, -0.0018272200000000 ] - [ 0.0395808100000000, 0.0000000000000000, -0.0035894400000000 ] - [ 0.0021187200000000, 0.0005544100000000, -0.0016994600000000 ] - [ 0.0021187200000000, -0.0005544100000000, -0.0016994600000000 ] - [ 0.0995830200000000, 0.0000000000000000, 0.0414899600000000 ] - [ 0.0049224300000000, 0.0013544100000000, -0.0005265700000000 ] - [ 0.0049224300000000, -0.0013544100000000, -0.0005265700000000 ] - [ -0.0010202800000000, -0.0001515300000000, -0.0002424900000000 ] - [ -0.0010202800000000, 0.0001515300000000, -0.0002424900000000 ] - [ -0.0010514600000000, 0.0000000000000000, 0.0000293400000000 ] - [ -0.0021548400000000, 0.0000000000000000, 0.0012153400000000 ] - [ -0.0000078100000000, 0.0008369300000000, 0.0006086400000000 ] - [ -0.0000078100000000, -0.0008369300000000, 0.0006086400000000 ] - [ -0.0058149800000000, 0.0000000000000000, 0.0018497700000000 ] - [ -0.0007980200000000, 0.0012407800000000, 0.0010132200000000 ] - [ -0.0007980200000000, -0.0012407800000000, 0.0010132200000000 ] - [ -0.0032997900000000, 0.0000000000000000, 0.0005309600000000 ] - [ -0.0017809500000000, 0.0012566200000000, -0.0003239000000000 ] - [ -0.0017809500000000, -0.0012566200000000, -0.0003239000000000 ] - [ -0.0005544700000000, -0.0012522000000000, -0.0009984200000000 ] - [ -0.0005544700000000, 0.0012522000000000, -0.0009984200000000 ] - [ 0.0002587400000000, 0.0000000000000000, -0.0006771800000000 ] - [ -0.0010458100000000, -0.0012585900000000, 0.0004364700000000 ] - [ -0.0010458100000000, 0.0012585900000000, 0.0004364700000000 ] - [ -0.0004632400000000, 0.0000000000000000, 0.0003935000000000 ] - [ -0.0012847900000000, 0.0000000000000000, 0.0022170100000000 ] - [ -0.0003302300000000, 0.0003653800000000, 0.0021116400000000 ] - [ -0.0003302300000000, -0.0003653800000000, 0.0021116400000000 ] - [ 0.0003620500000000, 0.0000000000000000, -0.0047542800000000 ] - [ 0.0013868100000000, 0.0002368900000000, -0.0045637300000000 ] - [ 0.0013868100000000, -0.0002368900000000, -0.0045637300000000 ] - [ 0.0001002800000000, -0.0000546700000000, -0.0013592700000000 ] - [ 0.0001002800000000, 0.0000546700000000, -0.0013592700000000 ] - [ 0.0004393000000000, 0.0000000000000000, -0.0015142900000000 ] - [ -0.0014946900000000, -0.0000495200000000, 0.0000071400000000 ] - [ -0.0014946900000000, 0.0000495200000000, 0.0000071400000000 ] - [ -0.0009075700000000, 0.0000000000000000, 0.0001315300000000 ] - [ -0.0013253500000000, 0.0001241500000000, -0.0030546200000000 ] - [ -0.0013253500000000, -0.0001241500000000, -0.0030546200000000 ] - [ -0.0005335300000000, 0.0000000000000000, -0.0029470800000000 ] - [ 0.0029098900000000, 0.0000000000000000, -0.0022252300000000 ] - [ 0.0032083100000000, 0.0008176500000000, 0.0018775600000000 ] - [ 0.0032083100000000, -0.0008176500000000, 0.0018775600000000 ]- atom: 25 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0053433600000000, 0.0000000000000000, 0.0025222700000000 ] - [ -0.0022103800000000, -0.0007592900000000, 0.0006825500000000 ] - [ -0.0022103800000000, 0.0007592900000000, 0.0006825500000000 ] - [ -0.0006366000000000, -0.0056609700000000, 0.0054449300000000 ] - [ -0.0006366000000000, 0.0056609700000000, 0.0054449300000000 ] - [ 0.0021844600000000, 0.0000000000000000, 0.0009658200000000 ] - [ -0.0088051500000000, -0.0109004500000000, -0.0055103800000000 ] - [ -0.0088051500000000, 0.0109004500000000, -0.0055103800000000 ] - [ 0.0008640000000000, 0.0000000000000000, 0.0001171900000000 ] - [ -0.0023157300000000, 0.0000000000000000, -0.0009391400000000 ] - [ -0.0011705200000000, -0.0004545100000000, 0.0000105300000000 ] - [ -0.0011705200000000, 0.0004545100000000, 0.0000105300000000 ] - [ 0.0002857700000000, -0.0006203700000000, -0.0024056500000000 ] - [ 0.0002857700000000, 0.0006203700000000, -0.0024056500000000 ] - [ -0.0017822100000000, 0.0000000000000000, -0.0013351200000000 ] - [ -0.0101110300000000, 0.0253003700000000, -0.0093430000000000 ] - [ -0.0101110300000000, -0.0253003700000000, -0.0093430000000000 ] - [ -0.0016786900000000, 0.0000000000000000, -0.0021374900000000 ] - [ -0.0030540400000000, 0.0208223000000000, -0.0031289800000000 ] - [ -0.0030540400000000, -0.0208223000000000, -0.0031289800000000 ] - [ -0.0047578800000000, 0.0000000000000000, -0.0133588600000000 ] - [ 0.0441030200000000, 0.0000000000000000, 0.0051803100000000 ] - [ 0.0012495200000000, 0.0014649300000000, -0.0021531700000000 ] - [ 0.0012495200000000, -0.0014649300000000, -0.0021531700000000 ] - [ 0.2087699100000000, 0.0000000000000000, 0.0527499300000000 ] - [ 0.0050641800000000, -0.0035044500000000, 0.0013204400000000 ] - [ 0.0050641800000000, 0.0035044500000000, 0.0013204400000000 ] - [ 0.0339414100000000, 0.0000000000000000, -0.0184337100000000 ] - [ -0.0037109400000000, 0.0025311200000000, 0.0112031200000000 ] - [ -0.0037109400000000, -0.0025311200000000, 0.0112031200000000 ] - [ -0.0040895300000000, 0.0000000000000000, -0.0014507800000000 ] - [ 0.0003163100000000, 0.0012037700000000, -0.0009312000000000 ] - [ 0.0003163100000000, -0.0012037700000000, -0.0009312000000000 ] - [ -0.0053259600000000, 0.0000000000000000, 0.0010324000000000 ] - [ -0.0014002300000000, 0.0009387200000000, -0.0007771400000000 ] - [ -0.0014002300000000, -0.0009387200000000, -0.0007771400000000 ] - [ -0.0092243400000000, 0.0000000000000000, -0.0151527300000000 ] - [ -0.0062944400000000, 0.0006061800000000, -0.0143047300000000 ] - [ -0.0062944400000000, -0.0006061800000000, -0.0143047300000000 ] - [ -0.0032987200000000, -0.0006939400000000, -0.0005510600000000 ] - [ -0.0032987200000000, 0.0006939400000000, -0.0005510600000000 ] - [ -0.0022673400000000, 0.0000000000000000, -0.0004488100000000 ] - [ -0.0014835400000000, -0.0005226200000000, 0.0009332500000000 ] - [ -0.0014835400000000, 0.0005226200000000, 0.0009332500000000 ] - [ -0.0005883500000000, 0.0000000000000000, 0.0011613700000000 ] - [ -0.0097418400000000, -0.0003852800000000, 0.0073139700000000 ] - [ -0.0097418400000000, 0.0003852800000000, 0.0073139700000000 ] - [ -0.0091721500000000, 0.0000000000000000, 0.0073782800000000 ] - [ -0.0379897200000000, 0.0000000000000000, 0.0151176200000000 ] - [ -0.0094731500000000, 0.0039427000000000, 0.0115492000000000 ] - [ -0.0094731500000000, -0.0039427000000000, 0.0115492000000000 ] - [ 0.0042022300000000, 0.0038954100000000, -0.0040441100000000 ] - [ 0.0042022300000000, -0.0038954100000000, -0.0040441100000000 ] - [ 0.0132263600000000, 0.0000000000000000, -0.0028432600000000 ] - [ -0.0057960800000000, 0.0005603900000000, 0.0123217900000000 ] - [ -0.0057960800000000, -0.0005603900000000, 0.0123217900000000 ] - [ -0.0067271500000000, 0.0000000000000000, 0.0121750200000000 ] - [ 0.0169939300000000, 0.0000000000000000, -0.0000117100000000 ] - [ 0.0160811800000000, -0.0002423600000000, -0.0003903600000000 ] - [ 0.0160811800000000, 0.0002423600000000, -0.0003903600000000 ] - [ 0.0030718100000000, -0.0016753700000000, 0.0056173400000000 ] - [ 0.0030718100000000, 0.0016753700000000, 0.0056173400000000 ] - [ 0.0010276600000000, 0.0000000000000000, 0.0014554200000000 ] - [ 0.0019219400000000, -0.0033506300000000, -0.0019972500000000 ] - [ 0.0019219400000000, 0.0033506300000000, -0.0019972500000000 ] - [ 0.0006603900000000, 0.0000000000000000, 0.0001137800000000 ] - [ 0.0001713200000000, -0.0006726500000000, -0.0014257900000000 ] - [ 0.0001713200000000, 0.0006726500000000, -0.0014257900000000 ] - [ -0.0000626100000000, 0.0000000000000000, -0.0003518700000000 ] - [ -0.0052756800000000, 0.0000000000000000, -0.0010273800000000 ] - [ -0.0000831900000000, 0.0001513900000000, -0.0004936500000000 ] - [ -0.0000831900000000, -0.0001513900000000, -0.0004936500000000 ] - [ -0.0101416100000000, 0.0000000000000000, 0.0107050600000000 ] - [ -0.0017580500000000, 0.0031452400000000, 0.0011368200000000 ] - [ -0.0017580500000000, -0.0031452400000000, 0.0011368200000000 ] - [ -0.0048095800000000, 0.0034837900000000, 0.0036536100000000 ] - [ -0.0048095800000000, -0.0034837900000000, 0.0036536100000000 ] - [ -0.0004041900000000, 0.0000000000000000, 0.0027496800000000 ] - [ -0.0168218100000000, 0.0080726200000000, -0.0067160400000000 ] - [ -0.0168218100000000, -0.0080726200000000, -0.0067160400000000 ] - [ 0.0021312300000000, 0.0000000000000000, -0.0041154600000000 ] - [ -0.0018418400000000, 0.0000000000000000, -0.0035871500000000 ] - [ 0.0000141700000000, -0.0007693500000000, -0.0013888800000000 ] - [ 0.0000141700000000, 0.0007693500000000, -0.0013888800000000 ] - [ -0.0402855100000000, 0.0000000000000000, 0.0048724000000000 ] - [ -0.0021765600000000, -0.0005428100000000, 0.0018931000000000 ] - [ -0.0021765600000000, 0.0005428100000000, 0.0018931000000000 ] - [ -0.1024106700000000, 0.0000000000000000, -0.0511807600000000 ] - [ -0.0031570900000000, -0.0013604100000000, -0.0043979300000000 ] - [ -0.0031570900000000, 0.0013604100000000, -0.0043979300000000 ] - [ 0.0025586000000000, 0.0001505500000000, 0.0017284400000000 ] - [ 0.0025586000000000, -0.0001505500000000, 0.0017284400000000 ] - [ 0.0025920700000000, 0.0000000000000000, 0.0014587700000000 ] - [ 0.0024617000000000, 0.0000000000000000, -0.0003151200000000 ] - [ 0.0003332000000000, -0.0008316200000000, 0.0003069500000000 ] - [ 0.0003332000000000, 0.0008316200000000, 0.0003069500000000 ] - [ 0.0063408500000000, 0.0000000000000000, -0.0009280600000000 ] - [ 0.0013098500000000, -0.0012403600000000, -0.0000885500000000 ] - [ 0.0013098500000000, 0.0012403600000000, -0.0000885500000000 ] - [ 0.0016083200000000, 0.0000000000000000, 0.0002877000000000 ] - [ 0.0001059500000000, -0.0012547400000000, 0.0011209400000000 ] - [ 0.0001059500000000, 0.0012547400000000, 0.0011209400000000 ] - [ 0.0013351900000000, 0.0012462600000000, -0.0000579200000000 ] - [ 0.0013351900000000, -0.0012462600000000, -0.0000579200000000 ] - [ 0.0005279000000000, 0.0000000000000000, -0.0003778600000000 ] - [ 0.0014939300000000, 0.0012579500000000, 0.0002557000000000 ] - [ 0.0014939300000000, -0.0012579500000000, 0.0002557000000000 ] - [ 0.0009129000000000, 0.0000000000000000, 0.0002998200000000 ] - [ 0.0015063000000000, 0.0000000000000000, 0.0017506400000000 ] - [ 0.0005561100000000, -0.0003652200000000, 0.0018574300000000 ] - [ 0.0005561100000000, 0.0003652200000000, 0.0018574300000000 ] - [ 0.0035138000000000, 0.0000000000000000, -0.0041245900000000 ] - [ 0.0024908000000000, -0.0002384800000000, -0.0043133700000000 ] - [ 0.0024908000000000, 0.0002384800000000, -0.0043133700000000 ] - [ 0.0026986800000000, 0.0000550000000000, -0.0018591100000000 ] - [ 0.0026986800000000, -0.0000550000000000, -0.0018591100000000 ] - [ 0.0023578500000000, 0.0000000000000000, -0.0016991300000000 ] - [ 0.0014223400000000, 0.0000503300000000, 0.0001686600000000 ] - [ 0.0014223400000000, -0.0000503300000000, 0.0001686600000000 ] - [ 0.0008397500000000, 0.0000000000000000, 0.0000465700000000 ] - [ 0.0030827200000000, -0.0001189100000000, -0.0018649400000000 ] - [ 0.0030827200000000, 0.0001189100000000, -0.0018649400000000 ] - [ 0.0023018900000000, 0.0000000000000000, -0.0019752100000000 ] - [ -0.0013883000000000, 0.0000000000000000, 0.0036747500000000 ] - [ -0.0016693200000000, -0.0008130000000000, -0.0003858300000000 ] - [ -0.0016693200000000, 0.0008130000000000, -0.0003858300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003873600000000, -0.0029464500000000, 0.0000873500000000 ] - [ 0.0009241000000000, 0.0015369800000000, -0.0003151000000000 ] - [ -0.0016910700000000, 0.0015327000000000, 0.0004885500000000 ] - [ 0.0031076200000000, -0.0010004100000000, -0.0015419000000000 ] - [ -0.0016768000000000, -0.0010460100000000, 0.0028182600000000 ] - [ 0.0007067100000000, 0.0028206700000000, 0.0006481400000000 ] - [ 0.0040885500000000, -0.0007593500000000, 0.0026303700000000 ] - [ -0.0048295700000000, -0.0008534200000000, -0.0024404800000000 ] - [ -0.0003996700000000, 0.0027578700000000, 0.0000851800000000 ] - [ 0.0007302500000000, -0.0020806600000000, 0.0006514500000000 ] - [ 0.0017070400000000, 0.0010471400000000, 0.0009969900000000 ] - [ -0.0002523400000000, 0.0010419300000000, 0.0003009200000000 ] - [ -0.0021445300000000, -0.0020119300000000, -0.0024616700000000 ] - [ 0.0009309600000000, -0.0020252600000000, 0.0004721600000000 ] - [ -0.0005928400000000, 0.0037930200000000, -0.0009927700000000 ] - [ -0.0276807400000000, -0.0020905000000000, -0.0244978100000000 ] - [ 0.0268320800000000, -0.0020007700000000, 0.0223407900000000 ] - [ -0.0005760000000000, 0.0089759100000000, -0.0011999900000000 ] - [ -0.0212915600000000, -0.0024928000000000, 0.0177660200000000 ] - [ 0.0123579700000000, -0.0023325600000000, -0.0465887700000000 ] - [ -0.0046324900000000, 0.0099429600000000, -0.0141286900000000 ] - [ -0.0010107600000000, -0.0103834300000000, -0.0007276600000000 ] - [ 0.0023627200000000, 0.0041140500000000, 0.0049225200000000 ] - [ -0.0040443200000000, 0.0041354600000000, -0.0060570800000000 ] - [ -0.0002655300000000, -0.1383766500000000, 0.0016283400000000 ] - [ -0.0025962100000000, 0.0460323700000000, -0.0024331900000000 ] - [ 0.0043128100000000, 0.0456391200000000, 0.0055178000000000 ] - [ -0.0075443200000000, -0.0125024300000000, 0.0082556500000000 ] - [ -0.0081972700000000, 0.0045668400000000, 0.0034148100000000 ] - [ -0.0066986500000000, 0.0046099600000000, 0.0126400900000000 ] - [ -0.0005830000000000, -0.0010534400000000, -0.0009883900000000 ] - [ -0.0021104700000000, 0.0005063200000000, -0.0014195500000000 ] - [ 0.0008998600000000, 0.0005189000000000, -0.0005666800000000 ] - [ -0.0005578700000000, -0.0007911600000000, -0.0012074700000000 ] - [ -0.0013831800000000, 0.0003851200000000, -0.0010844800000000 ] - [ 0.0002324500000000, 0.0003935900000000, -0.0013166600000000 ] - [ -0.0046039000000000, -0.0007510100000000, -0.0141260400000000 ] - [ -0.0052013500000000, 0.0003745400000000, -0.0141590800000000 ] - [ -0.0040263700000000, 0.0003805300000000, -0.0140976000000000 ] - [ -0.0009910900000000, -0.0003417600000000, -0.0006301800000000 ] - [ -0.0006672500000000, -0.0003495400000000, -0.0005535700000000 ] - [ -0.0008336300000000, 0.0006890500000000, -0.0005925000000000 ] - [ 0.0003490100000000, -0.0002912700000000, 0.0014779100000000 ] - [ 0.0013914800000000, -0.0002951800000000, 0.0016176200000000 ] - [ 0.0008673900000000, 0.0005950900000000, 0.0015474600000000 ] - [ -0.0087254600000000, -0.0004442900000000, 0.0075308400000000 ] - [ -0.0061067800000000, -0.0004491000000000, 0.0085604100000000 ] - [ -0.0074154800000000, 0.0008872000000000, 0.0080462200000000 ] - [ -0.0075891400000000, 0.0209983500000000, 0.0123905800000000 ] - [ -0.0106256900000000, -0.0081831300000000, 0.0204539000000000 ] - [ -0.0043117700000000, -0.0081307000000000, 0.0037333500000000 ] - [ 0.0125334100000000, 0.0037955000000000, -0.0039303400000000 ] - [ 0.0176381000000000, 0.0038920900000000, 0.0021310500000000 ] - [ 0.0150537200000000, -0.0064946600000000, -0.0009039700000000 ] - [ -0.0073725000000000, 0.0002732000000000, 0.0120596300000000 ] - [ -0.0075614900000000, 0.0002738600000000, 0.0120360500000000 ] - [ -0.0074645200000000, -0.0005472200000000, 0.0120466000000000 ] - [ 0.0150381700000000, 0.0008438300000000, -0.0009082700000000 ] - [ 0.0149596900000000, -0.0004170500000000, -0.0009556500000000 ] - [ 0.0151150100000000, -0.0004276700000000, -0.0008619800000000 ] - [ 0.0041406800000000, 0.0007513600000000, 0.0073836800000000 ] - [ -0.0038403100000000, 0.0007316000000000, -0.0065370000000000 ] - [ 0.0001639300000000, -0.0015004200000000, 0.0004564000000000 ] - [ 0.0059810400000000, 0.0008026800000000, -0.0020542400000000 ] - [ -0.0055135600000000, 0.0008196000000000, 0.0030080900000000 ] - [ 0.0002562800000000, -0.0016051300000000, 0.0004659900000000 ] - [ 0.0033372400000000, 0.0005544300000000, -0.0022418200000000 ] - [ -0.0050525700000000, 0.0005231500000000, 0.0030731200000000 ] - [ -0.0008357200000000, -0.0014959000000000, 0.0003985900000000 ] - [ 0.0004211000000000, 0.0039971700000000, -0.0005213500000000 ] - [ -0.0007024400000000, -0.0020039300000000, -0.0014955700000000 ] - [ 0.0014977200000000, -0.0020048800000000, 0.0004400900000000 ] - [ 0.0000402900000000, 0.0207830300000000, 0.0001701000000000 ] - [ -0.0033236900000000, -0.0082374800000000, -0.0024489700000000 ] - [ 0.0037746100000000, -0.0081947700000000, 0.0031306700000000 ] - [ 0.0004623400000000, 0.0023071500000000, 0.0053523600000000 ] - [ -0.0001805100000000, 0.0023988400000000, -0.0013935100000000 ] - [ 0.0001152800000000, -0.0051790600000000, 0.0019793100000000 ] - [ 0.0095433900000000, 0.0171552900000000, -0.0082859200000000 ] - [ -0.0049651200000000, 0.0210965100000000, -0.0005235600000000 ] - [ 0.0019445500000000, -0.0167958800000000, -0.0044344800000000 ] - [ 0.0014002600000000, 0.0022062500000000, -0.0016098200000000 ] - [ 0.0021790100000000, -0.0009238000000000, -0.0023020800000000 ] - [ 0.0006442400000000, -0.0009321500000000, -0.0009262700000000 ] - [ 0.0001863500000000, 0.0084199100000000, -0.0001254900000000 ] - [ 0.0002288800000000, -0.0047257100000000, -0.0063506200000000 ] - [ -0.0002815500000000, -0.0046751600000000, 0.0064934700000000 ] - [ 0.0010759600000000, 0.0173898300000000, -0.0023570100000000 ] - [ 0.0045977500000000, -0.0036652300000000, 0.0035453500000000 ] - [ -0.0028066200000000, -0.0036399100000000, -0.0084542600000000 ] - [ 0.0029067400000000, 0.0003613600000000, 0.0020031700000000 ] - [ -0.0013876500000000, 0.0003656100000000, -0.0005314800000000 ] - [ 0.0007607200000000, -0.0006802500000000, 0.0007391700000000 ] - [ 0.0001591900000000, 0.0008220000000000, 0.0004632600000000 ] - [ 0.0007714500000000, -0.0003989400000000, 0.0005370400000000 ] - [ -0.0004326800000000, -0.0004068700000000, 0.0003836200000000 ] - [ 0.0002301000000000, 0.0008673600000000, 0.0004702200000000 ] - [ 0.0009901400000000, -0.0004155500000000, 0.0003169600000000 ] - [ -0.0004816500000000, -0.0004273500000000, 0.0006141000000000 ] - [ -0.0008473900000000, 0.0006992900000000, 0.0004007300000000 ] - [ -0.0003666800000000, -0.0003311700000000, 0.0001345300000000 ] - [ -0.0013118500000000, -0.0003474100000000, 0.0006508800000000 ] - [ 0.0001780400000000, 0.0005143200000000, -0.0005941800000000 ] - [ 0.0006030000000000, 0.0005278500000000, -0.0004650100000000 ] - [ 0.0003949200000000, -0.0010319700000000, -0.0005283600000000 ] - [ 0.0002395800000000, 0.0003530900000000, 0.0003531500000000 ] - [ 0.0002042700000000, 0.0003645400000000, 0.0003415400000000 ] - [ 0.0002244000000000, -0.0007194500000000, 0.0003471500000000 ] - [ 0.0001078600000000, 0.0005264600000000, 0.0019846400000000 ] - [ 0.0003539200000000, -0.0002605400000000, 0.0020568900000000 ] - [ -0.0001272900000000, -0.0002644100000000, 0.0019132100000000 ] - [ 0.0019347300000000, 0.0005189300000000, -0.0044397500000000 ] - [ 0.0020938400000000, -0.0002624600000000, -0.0043971800000000 ] - [ 0.0017839000000000, -0.0002648800000000, -0.0044794600000000 ] - [ 0.0015841300000000, 0.0001784300000000, -0.0016457100000000 ] - [ 0.0012100900000000, 0.0001792200000000, -0.0015723100000000 ] - [ 0.0013967900000000, -0.0003616300000000, -0.0016072600000000 ] - [ 0.0002982100000000, 0.0001649400000000, 0.0001148400000000 ] - [ -0.0003748000000000, 0.0001659200000000, 0.0000636300000000 ] - [ -0.0000357900000000, -0.0003347900000000, 0.0000898700000000 ] - [ 0.0014848000000000, 0.0002590200000000, -0.0023620000000000 ] - [ 0.0002714500000000, 0.0002604000000000, -0.0025596600000000 ] - [ 0.0008809000000000, -0.0005112500000000, -0.0024622300000000 ] - [ 0.0007593500000000, 0.0013094500000000, 0.0007252500000000 ] - [ 0.0024301000000000, -0.0006238200000000, 0.0019996900000000 ] - [ -0.0008717700000000, -0.0006372100000000, -0.0005036900000000 ]- atom: 25 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0044147600000000, 0.0000000000000000, -0.0000964000000000 ] - [ -0.0010296200000000, 0.0001524900000000, -0.0000253200000000 ] - [ -0.0010296200000000, -0.0001524900000000, -0.0000253200000000 ] - [ -0.0072664800000000, -0.0090779900000000, 0.0090447800000000 ] - [ -0.0072664800000000, 0.0090779900000000, 0.0090447800000000 ] - [ 0.0002524200000000, 0.0000000000000000, 0.0015583100000000 ] - [ 0.0054677900000000, 0.0051316300000000, 0.0004090600000000 ] - [ 0.0054677900000000, -0.0051316300000000, 0.0004090600000000 ] - [ 0.0004154600000000, 0.0000000000000000, -0.0001019800000000 ] - [ 0.0037625000000000, 0.0000000000000000, 0.0014787000000000 ] - [ 0.0016763900000000, 0.0006996200000000, 0.0008376600000000 ] - [ 0.0016763900000000, -0.0006996200000000, 0.0008376600000000 ] - [ 0.0009353600000000, -0.0056578800000000, 0.0106462200000000 ] - [ 0.0009353600000000, 0.0056578800000000, 0.0106462200000000 ] - [ -0.0009987800000000, 0.0000000000000000, 0.0015720700000000 ] - [ 0.0081708400000000, -0.0215159700000000, -0.0114384700000000 ] - [ 0.0081708400000000, 0.0215159700000000, -0.0114384700000000 ] - [ 0.0000959800000000, 0.0000000000000000, -0.0037409100000000 ] - [ -0.0157816700000000, 0.0390988700000000, -0.0102779900000000 ] - [ -0.0157816700000000, -0.0390988700000000, -0.0102779900000000 ] - [ -0.0083833400000000, 0.0000000000000000, -0.0152691000000000 ] - [ 0.0432726100000000, 0.0000000000000000, 0.0762052000000000 ] - [ -0.0040892900000000, 0.0084313000000000, 0.0016830500000000 ] - [ -0.0040892900000000, -0.0084313000000000, 0.0016830500000000 ] - [ -0.0148139800000000, 0.0000000000000000, -0.2429205700000000 ] - [ 0.0017410100000000, 0.0033637800000000, -0.0063577000000000 ] - [ 0.0017410100000000, -0.0033637800000000, -0.0063577000000000 ] - [ 0.0019167700000000, 0.0000000000000000, 0.0829324500000000 ] - [ -0.0056644700000000, -0.0056372200000000, 0.0128145500000000 ] - [ -0.0056644700000000, 0.0056372200000000, 0.0128145500000000 ] - [ 0.0023538100000000, 0.0000000000000000, 0.0041007800000000 ] - [ -0.0001756200000000, -0.0000604500000000, 0.0007367800000000 ] - [ -0.0001756200000000, 0.0000604500000000, 0.0007367800000000 ] - [ -0.0022928300000000, 0.0000000000000000, -0.0049961000000000 ] - [ -0.0007729600000000, 0.0002142800000000, -0.0023728700000000 ] - [ -0.0007729600000000, -0.0002142800000000, -0.0023728700000000 ] - [ -0.0027672600000000, 0.0000000000000000, -0.0146980200000000 ] - [ -0.0035056500000000, -0.0001161500000000, -0.0143669600000000 ] - [ -0.0035056500000000, 0.0001161500000000, -0.0143669600000000 ] - [ 0.0000842300000000, 0.0000120900000000, -0.0001633200000000 ] - [ 0.0000842300000000, -0.0000120900000000, -0.0001633200000000 ] - [ -0.0001204600000000, 0.0000000000000000, -0.0003381200000000 ] - [ 0.0011265700000000, -0.0000087400000000, 0.0009988700000000 ] - [ 0.0011265700000000, 0.0000087400000000, 0.0009988700000000 ] - [ 0.0010308200000000, 0.0000000000000000, 0.0013706900000000 ] - [ -0.0060197600000000, 0.0000256600000000, 0.0091545900000000 ] - [ -0.0060197600000000, -0.0000256600000000, 0.0091545900000000 ] - [ -0.0070238000000000, 0.0000000000000000, 0.0083891500000000 ] - [ -0.0085501900000000, 0.0000000000000000, 0.0158452400000000 ] - [ -0.0091515500000000, 0.0067611300000000, 0.0157776900000000 ] - [ -0.0091515500000000, -0.0067611300000000, 0.0157776900000000 ] - [ 0.0130776600000000, -0.0077553200000000, -0.0071210900000000 ] - [ 0.0130776600000000, 0.0077553200000000, -0.0071210900000000 ] - [ 0.0151113500000000, 0.0000000000000000, -0.0024497900000000 ] - [ -0.0083495800000000, -0.0000467300000000, 0.0119562700000000 ] - [ -0.0083495800000000, 0.0000467300000000, 0.0119562700000000 ] - [ -0.0078292100000000, 0.0000000000000000, 0.0120158300000000 ] - [ 0.0144330900000000, 0.0000000000000000, -0.0014623200000000 ] - [ 0.0145554200000000, -0.0001457400000000, -0.0012360800000000 ] - [ 0.0145554200000000, 0.0001457400000000, -0.0012360800000000 ] - [ -0.0022376900000000, 0.0026634900000000, -0.0016253400000000 ] - [ -0.0022376900000000, -0.0026634900000000, -0.0016253400000000 ] - [ 0.0002005200000000, 0.0000000000000000, 0.0005634300000000 ] - [ -0.0002587500000000, -0.0006923200000000, 0.0095015500000000 ] - [ -0.0002587500000000, 0.0006923200000000, 0.0095015500000000 ] - [ 0.0005605900000000, 0.0000000000000000, 0.0025685900000000 ] - [ 0.0066002600000000, -0.0018937800000000, -0.0086111500000000 ] - [ 0.0066002600000000, 0.0018937800000000, -0.0086111500000000 ] - [ 0.0017523600000000, 0.0000000000000000, -0.0024126700000000 ] - [ -0.0104959100000000, 0.0000000000000000, -0.0092287000000000 ] - [ -0.0001029200000000, -0.0021483200000000, -0.0020823700000000 ] - [ -0.0001029200000000, 0.0021483200000000, -0.0020823700000000 ] - [ -0.0177646100000000, 0.0000000000000000, 0.0042783300000000 ] - [ 0.0016104800000000, -0.0035687900000000, 0.0017311400000000 ] - [ 0.0016104800000000, 0.0035687900000000, 0.0017311400000000 ] - [ -0.0059039800000000, 0.0143396600000000, -0.0024694600000000 ] - [ -0.0059039800000000, -0.0143396600000000, -0.0024694600000000 ] - [ -0.0004307900000000, 0.0000000000000000, 0.0018652700000000 ] - [ 0.0011297500000000, 0.0047975400000000, 0.0138198500000000 ] - [ 0.0011297500000000, -0.0047975400000000, 0.0138198500000000 ] - [ 0.0015817700000000, 0.0000000000000000, -0.0019238500000000 ] - [ 0.0166456800000000, 0.0000000000000000, -0.0337530300000000 ] - [ 0.0042214700000000, -0.0006184100000000, -0.0062502100000000 ] - [ 0.0042214700000000, 0.0006184100000000, -0.0062502100000000 ] - [ -0.0514177400000000, 0.0000000000000000, 0.0386783200000000 ] - [ -0.0002899500000000, -0.0018999800000000, 0.0029720300000000 ] - [ -0.0002899500000000, 0.0018999800000000, 0.0029720300000000 ] - [ 0.0528957700000000, 0.0000000000000000, 0.0544343000000000 ] - [ 0.0010633800000000, 0.0007900100000000, -0.0002118900000000 ] - [ 0.0010633800000000, -0.0007900100000000, -0.0002118900000000 ] - [ -0.0016056100000000, 0.0007368000000000, -0.0011651300000000 ] - [ -0.0016056100000000, -0.0007368000000000, -0.0011651300000000 ] - [ 0.0004357100000000, 0.0000000000000000, 0.0003003400000000 ] - [ 0.0055843200000000, 0.0000000000000000, -0.0004768800000000 ] - [ 0.0016528400000000, -0.0010235700000000, 0.0006220900000000 ] - [ 0.0016528400000000, 0.0010235700000000, 0.0006220900000000 ] - [ -0.0022196400000000, 0.0000000000000000, 0.0032409400000000 ] - [ -0.0006040300000000, 0.0004354100000000, 0.0015165100000000 ] - [ -0.0006040300000000, -0.0004354100000000, 0.0015165100000000 ] - [ -0.0024612800000000, 0.0000000000000000, 0.0004515900000000 ] - [ -0.0017507000000000, 0.0006197800000000, 0.0000048500000000 ] - [ -0.0017507000000000, -0.0006197800000000, 0.0000048500000000 ] - [ 0.0003585600000000, -0.0004979600000000, -0.0014801700000000 ] - [ 0.0003585600000000, 0.0004979600000000, -0.0014801700000000 ] - [ 0.0001473600000000, 0.0000000000000000, -0.0009985200000000 ] - [ 0.0003327500000000, 0.0001843300000000, 0.0004457200000000 ] - [ 0.0003327500000000, -0.0001843300000000, 0.0004457200000000 ] - [ 0.0002176400000000, 0.0000000000000000, 0.0003979700000000 ] - [ -0.0002634600000000, 0.0000000000000000, 0.0012102100000000 ] - [ -0.0002011000000000, -0.0000277700000000, 0.0017066600000000 ] - [ -0.0002011000000000, 0.0000277700000000, 0.0017066600000000 ] - [ 0.0018235100000000, 0.0000000000000000, -0.0041686100000000 ] - [ 0.0018751500000000, -0.0000392400000000, -0.0043236200000000 ] - [ 0.0018751500000000, 0.0000392400000000, -0.0043236200000000 ] - [ 0.0008067500000000, 0.0000984700000000, -0.0016954600000000 ] - [ 0.0008067500000000, -0.0000984700000000, -0.0016954600000000 ] - [ 0.0009496200000000, 0.0000000000000000, -0.0016510400000000 ] - [ -0.0007000700000000, 0.0001080900000000, 0.0002022600000000 ] - [ -0.0007000700000000, -0.0001080900000000, 0.0002022600000000 ] - [ -0.0003894400000000, 0.0000000000000000, 0.0001399300000000 ] - [ 0.0008445200000000, -0.0001882100000000, -0.0024485200000000 ] - [ 0.0008445200000000, 0.0001882100000000, -0.0024485200000000 ] - [ 0.0008384200000000, 0.0000000000000000, -0.0025077900000000 ] - [ -0.0059995500000000, 0.0000000000000000, -0.0090188200000000 ] - [ -0.0006902400000000, -0.0000439200000000, -0.0015512600000000 ] - [ -0.0006902400000000, 0.0000439200000000, -0.0015512600000000 ]- atom: 25 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ 0.0036482700000000, 0.0000000000000000, 0.0002689200000000 ] - [ 0.0002444300000000, -0.0001524400000000, 0.0002018800000000 ] - [ 0.0002444300000000, 0.0001524400000000, 0.0002018800000000 ] - [ 0.0086400400000000, 0.0089942800000000, -0.0076932300000000 ] - [ 0.0086400400000000, -0.0089942800000000, -0.0076932300000000 ] - [ 0.0011828200000000, 0.0000000000000000, -0.0002686900000000 ] - [ -0.0062113700000000, -0.0050943900000000, -0.0002041200000000 ] - [ -0.0062113700000000, 0.0050943900000000, -0.0002041200000000 ] - [ -0.0011935500000000, 0.0000000000000000, 0.0002828200000000 ] - [ -0.0023201700000000, 0.0000000000000000, -0.0001870800000000 ] - [ -0.0002439200000000, -0.0006980400000000, 0.0004540700000000 ] - [ -0.0002439200000000, 0.0006980400000000, 0.0004540700000000 ] - [ -0.0021251000000000, 0.0056129200000000, -0.0125990600000000 ] - [ -0.0021251000000000, -0.0056129200000000, -0.0125990600000000 ] - [ -0.0002034900000000, 0.0000000000000000, -0.0035727000000000 ] - [ -0.0094258900000000, 0.0214428100000000, 0.0088911600000000 ] - [ -0.0094258900000000, -0.0214428100000000, 0.0088911600000000 ] - [ -0.0012713900000000, 0.0000000000000000, 0.0013362500000000 ] - [ 0.0065971000000000, -0.0393990000000000, -0.0179671000000000 ] - [ 0.0065971000000000, 0.0393990000000000, -0.0179671000000000 ] - [ -0.0008635300000000, 0.0000000000000000, -0.0129702000000000 ] - [ -0.0444372200000000, 0.0000000000000000, -0.0765091600000000 ] - [ 0.0024065700000000, -0.0083897900000000, -0.0028825500000000 ] - [ 0.0024065700000000, 0.0083897900000000, -0.0028825500000000 ] - [ 0.0202895200000000, 0.0000000000000000, 0.2447561600000000 ] - [ -0.0000222700000000, -0.0034759600000000, 0.0094871900000000 ] - [ -0.0000222700000000, 0.0034759600000000, 0.0094871900000000 ] - [ -0.0171585900000000, 0.0000000000000000, -0.0677903600000000 ] - [ -0.0092056200000000, 0.0056555800000000, 0.0032926700000000 ] - [ -0.0092056200000000, -0.0056555800000000, 0.0032926700000000 ] - [ -0.0035995600000000, 0.0000000000000000, -0.0060810800000000 ] - [ -0.0010333900000000, 0.0000661500000000, -0.0027237700000000 ] - [ -0.0010333900000000, -0.0000661500000000, -0.0027237700000000 ] - [ 0.0011105700000000, 0.0000000000000000, 0.0025507600000000 ] - [ -0.0003895100000000, -0.0002119500000000, -0.0000385200000000 ] - [ -0.0003895100000000, 0.0002119500000000, -0.0000385200000000 ] - [ -0.0064769600000000, 0.0000000000000000, -0.0135570800000000 ] - [ -0.0057317300000000, 0.0001163800000000, -0.0138884000000000 ] - [ -0.0057317300000000, -0.0001163800000000, -0.0138884000000000 ] - [ -0.0017706100000000, -0.0000165200000000, -0.0010219500000000 ] - [ -0.0017706100000000, 0.0000165200000000, -0.0010219500000000 ] - [ -0.0015621000000000, 0.0000000000000000, -0.0008459300000000 ] - [ 0.0006055200000000, 0.0000059400000000, 0.0020903300000000 ] - [ 0.0006055200000000, -0.0000059400000000, 0.0020903300000000 ] - [ 0.0007002800000000, 0.0000000000000000, 0.0017211500000000 ] - [ -0.0088336900000000, -0.0000277000000000, 0.0069316500000000 ] - [ -0.0088336900000000, 0.0000277000000000, 0.0069316500000000 ] - [ -0.0078258400000000, 0.0000000000000000, 0.0076964000000000 ] - [ -0.0049779000000000, 0.0000000000000000, 0.0059721800000000 ] - [ -0.0057443600000000, -0.0068236200000000, 0.0082935900000000 ] - [ -0.0057443600000000, 0.0068236200000000, 0.0082935900000000 ] - [ 0.0170441300000000, 0.0077634600000000, 0.0052848800000000 ] - [ 0.0170441300000000, -0.0077634600000000, 0.0052848800000000 ] - [ 0.0149786600000000, 0.0000000000000000, 0.0006284400000000 ] - [ -0.0065731900000000, 0.0000518500000000, 0.0121427700000000 ] - [ -0.0065731900000000, -0.0000518500000000, 0.0121427700000000 ] - [ -0.0070944900000000, 0.0000000000000000, 0.0120796900000000 ] - [ 0.0156566100000000, 0.0000000000000000, -0.0003465200000000 ] - [ 0.0155277100000000, 0.0001518500000000, -0.0005769200000000 ] - [ 0.0155277100000000, -0.0001518500000000, -0.0005769200000000 ] - [ 0.0025787200000000, -0.0026483600000000, 0.0025802800000000 ] - [ 0.0025787200000000, 0.0026483600000000, 0.0025802800000000 ] - [ 0.0001392400000000, 0.0000000000000000, 0.0003646900000000 ] - [ 0.0007952100000000, 0.0007153800000000, -0.0085914500000000 ] - [ 0.0007952100000000, -0.0007153800000000, -0.0085914500000000 ] - [ -0.0000408400000000, 0.0000000000000000, -0.0016472400000000 ] - [ -0.0082109700000000, 0.0018927200000000, 0.0093581400000000 ] - [ -0.0082109700000000, -0.0018927200000000, 0.0093581400000000 ] - [ -0.0034194000000000, 0.0000000000000000, 0.0032074000000000 ] - [ 0.0112118000000000, 0.0000000000000000, 0.0081158600000000 ] - [ 0.0008933400000000, 0.0021441300000000, 0.0010270800000000 ] - [ 0.0008933400000000, -0.0021441300000000, 0.0010270800000000 ] - [ 0.0180051300000000, 0.0000000000000000, -0.0034432600000000 ] - [ -0.0011392400000000, 0.0035721100000000, -0.0010246100000000 ] - [ -0.0011392400000000, -0.0035721100000000, -0.0010246100000000 ] - [ 0.0060751700000000, -0.0142835600000000, 0.0064187000000000 ] - [ 0.0060751700000000, 0.0142835600000000, 0.0064187000000000 ] - [ 0.0006611300000000, 0.0000000000000000, 0.0021100600000000 ] - [ 0.0027172200000000, -0.0044988200000000, -0.0227404100000000 ] - [ 0.0027172200000000, 0.0044988200000000, -0.0227404100000000 ] - [ 0.0023154800000000, 0.0000000000000000, -0.0069706200000000 ] - [ -0.0138315000000000, 0.0000000000000000, 0.0304954200000000 ] - [ -0.0014211800000000, 0.0006061900000000, 0.0030350400000000 ] - [ -0.0014211800000000, -0.0006061900000000, 0.0030350400000000 ] - [ 0.0485205000000000, 0.0000000000000000, -0.0335817100000000 ] - [ 0.0002200200000000, 0.0018980700000000, -0.0027552200000000 ] - [ 0.0002200200000000, -0.0018980700000000, -0.0027552200000000 ] - [ -0.0533341700000000, 0.0000000000000000, -0.0606080000000000 ] - [ 0.0007092300000000, -0.0007786400000000, -0.0047273900000000 ] - [ 0.0007092300000000, 0.0007786400000000, -0.0047273900000000 ] - [ 0.0031389500000000, -0.0007315500000000, 0.0026497700000000 ] - [ 0.0031389500000000, 0.0007315500000000, 0.0026497700000000 ] - [ 0.0011069800000000, 0.0000000000000000, 0.0011885700000000 ] - [ -0.0051928500000000, 0.0000000000000000, 0.0014112700000000 ] - [ -0.0013060100000000, 0.0010148700000000, 0.0003045300000000 ] - [ -0.0013060100000000, -0.0010148700000000, 0.0003045300000000 ] - [ 0.0027046100000000, 0.0000000000000000, -0.0022890300000000 ] - [ 0.0011112400000000, -0.0004318900000000, -0.0005814700000000 ] - [ 0.0011112400000000, 0.0004318900000000, -0.0005814700000000 ] - [ 0.0007958500000000, 0.0000000000000000, 0.0003283400000000 ] - [ 0.0000797100000000, -0.0006141800000000, 0.0007793800000000 ] - [ 0.0000797100000000, 0.0006141800000000, 0.0007793800000000 ] - [ 0.0004384200000000, 0.0005062700000000, 0.0004242200000000 ] - [ 0.0004384200000000, -0.0005062700000000, 0.0004242200000000 ] - [ 0.0006453200000000, 0.0000000000000000, -0.0000557600000000 ] - [ 0.0001228900000000, -0.0001809100000000, 0.0002514500000000 ] - [ 0.0001228900000000, 0.0001809100000000, 0.0002514500000000 ] - [ 0.0002373700000000, 0.0000000000000000, 0.0002978200000000 ] - [ 0.0005012900000000, 0.0000000000000000, 0.0027645700000000 ] - [ 0.0004328900000000, 0.0000256500000000, 0.0022642900000000 ] - [ 0.0004328900000000, -0.0000256500000000, 0.0022642900000000 ] - [ 0.0020603600000000, 0.0000000000000000, -0.0047057400000000 ] - [ 0.0020069700000000, 0.0000379500000000, -0.0045508200000000 ] - [ 0.0020069700000000, -0.0000379500000000, -0.0045508200000000 ] - [ 0.0020025800000000, -0.0000976800000000, -0.0015260000000000 ] - [ 0.0020025800000000, 0.0000976800000000, -0.0015260000000000 ] - [ 0.0018547000000000, 0.0000000000000000, -0.0015638700000000 ] - [ 0.0006384300000000, -0.0001071000000000, -0.0000208600000000 ] - [ 0.0006384300000000, 0.0001071000000000, -0.0000208600000000 ] - [ 0.0003276500000000, 0.0000000000000000, 0.0000402500000000 ] - [ 0.0009305100000000, 0.0001891600000000, -0.0024663800000000 ] - [ 0.0009305100000000, -0.0001891600000000, -0.0024663800000000 ] - [ 0.0009384800000000, 0.0000000000000000, -0.0024109600000000 ] - [ 0.0076017900000000, 0.0000000000000000, 0.0105606700000000 ] - [ 0.0022356300000000, 0.0000397500000000, 0.0030308400000000 ] - [ 0.0022356300000000, -0.0000397500000000, 0.0030308400000000 ]- atom: 28 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0064657900000000, 0.0000000000000000, 0.0011646000000000 ] - [ 0.0022804700000000, 0.0006002100000000, 0.0004618600000000 ] - [ 0.0022804700000000, -0.0006002100000000, 0.0004618600000000 ] - [ -0.0089700600000000, 0.0042873400000000, 0.0046705000000000 ] - [ -0.0089700600000000, -0.0042873400000000, 0.0046705000000000 ] - [ -0.0021018800000000, 0.0000000000000000, 0.0001821300000000 ] - [ 0.0058682400000000, 0.0128228700000000, -0.0061565900000000 ] - [ 0.0058682400000000, -0.0128228700000000, -0.0061565900000000 ] - [ -0.0029166700000000, 0.0000000000000000, -0.0002501600000000 ] - [ 0.0049191000000000, 0.0000000000000000, 0.0009956000000000 ] - [ 0.0035383200000000, -0.0000827200000000, 0.0009570600000000 ] - [ 0.0035383200000000, 0.0000827200000000, 0.0009570600000000 ] - [ 0.0065994600000000, -0.0030839100000000, -0.0019038400000000 ] - [ 0.0065994600000000, 0.0030839100000000, -0.0019038400000000 ] - [ 0.0028092600000000, 0.0000000000000000, -0.0003743500000000 ] - [ 0.0005310900000000, -0.0013792900000000, -0.0001807300000000 ] - [ 0.0005310900000000, 0.0013792900000000, -0.0001807300000000 ] - [ 0.0008632500000000, 0.0000000000000000, -0.0004351200000000 ] - [ 0.0086662400000000, -0.0491293900000000, -0.0016477500000000 ] - [ 0.0086662400000000, 0.0491293900000000, -0.0016477500000000 ] - [ -0.0035609000000000, 0.0000000000000000, -0.0152054200000000 ] - [ 0.0158665800000000, 0.0000000000000000, -0.0219585900000000 ] - [ -0.0021837900000000, 0.0027413700000000, -0.0005110700000000 ] - [ -0.0021837900000000, -0.0027413700000000, -0.0005110700000000 ] - [ -0.0404659500000000, 0.0000000000000000, 0.0052172100000000 ] - [ -0.0028699300000000, 0.0007617700000000, 0.0027894400000000 ] - [ -0.0028699300000000, -0.0007617700000000, 0.0027894400000000 ] - [ -0.1790669800000000, 0.0000000000000000, -0.0244699600000000 ] - [ -0.0152253100000000, 0.0041446100000000, 0.0051428300000000 ] - [ -0.0152253100000000, -0.0041446100000000, 0.0051428300000000 ] - [ 0.0488974700000000, 0.0000000000000000, 0.0221535500000000 ] - [ -0.0048095900000000, -0.0065173900000000, -0.0027073900000000 ] - [ -0.0048095900000000, 0.0065173900000000, -0.0027073900000000 ] - [ 0.0031677800000000, 0.0000000000000000, 0.0023688700000000 ] - [ -0.0010885700000000, -0.0014896300000000, -0.0013515700000000 ] - [ -0.0010885700000000, 0.0014896300000000, -0.0013515700000000 ] - [ 0.0059852800000000, 0.0000000000000000, -0.0189632800000000 ] - [ -0.0034595800000000, -0.0012478600000000, -0.0140886400000000 ] - [ -0.0034595800000000, 0.0012478600000000, -0.0140886400000000 ] - [ 0.0047707900000000, 0.0035942100000000, 0.0014443000000000 ] - [ 0.0047707900000000, -0.0035942100000000, 0.0014443000000000 ] - [ 0.0008302700000000, 0.0000000000000000, -0.0007023900000000 ] - [ 0.0031684500000000, 0.0013032300000000, 0.0033113200000000 ] - [ 0.0031684500000000, -0.0013032300000000, 0.0033113200000000 ] - [ 0.0026056300000000, 0.0000000000000000, 0.0022138900000000 ] - [ -0.0026253600000000, 0.0014825900000000, 0.0091420800000000 ] - [ -0.0026253600000000, -0.0014825900000000, 0.0091420800000000 ] - [ -0.0044260500000000, 0.0000000000000000, 0.0090975200000000 ] - [ 0.0205550100000000, 0.0000000000000000, 0.0081355000000000 ] - [ -0.0052071400000000, -0.0065596900000000, 0.0108106000000000 ] - [ -0.0052071400000000, 0.0065596900000000, 0.0108106000000000 ] - [ 0.0402116600000000, -0.0084623500000000, 0.0068288500000000 ] - [ 0.0402116600000000, 0.0084623500000000, 0.0068288500000000 ] - [ 0.0181923200000000, 0.0000000000000000, 0.0002873200000000 ] - [ -0.0094351000000000, -0.0016946600000000, 0.0117532300000000 ] - [ -0.0094351000000000, 0.0016946600000000, 0.0117532300000000 ] - [ -0.0082717300000000, 0.0000000000000000, 0.0118534500000000 ] - [ 0.0109728600000000, 0.0000000000000000, -0.0020824700000000 ] - [ 0.0136207700000000, 0.0006935500000000, -0.0014312400000000 ] - [ 0.0136207700000000, -0.0006935500000000, -0.0014312400000000 ] - [ -0.0022364200000000, 0.0002165900000000, -0.0000121100000000 ] - [ -0.0022364200000000, -0.0002165900000000, -0.0000121100000000 ] - [ -0.0014858800000000, 0.0000000000000000, -0.0002479800000000 ] - [ -0.0013314400000000, 0.0027221700000000, -0.0010242500000000 ] - [ -0.0013314400000000, -0.0027221700000000, -0.0010242500000000 ] - [ -0.0004640800000000, 0.0000000000000000, 0.0005740300000000 ] - [ -0.0045952000000000, 0.0026250400000000, 0.0028711100000000 ] - [ -0.0045952000000000, -0.0026250400000000, 0.0028711100000000 ] - [ -0.0024204000000000, 0.0000000000000000, 0.0012988200000000 ] - [ -0.0038184200000000, 0.0000000000000000, -0.0013812100000000 ] - [ -0.0004078500000000, -0.0015489200000000, -0.0005189300000000 ] - [ -0.0004078500000000, 0.0015489200000000, -0.0005189300000000 ] - [ 0.0008214300000000, 0.0000000000000000, 0.0025921700000000 ] - [ 0.0004261700000000, -0.0010137700000000, 0.0002476200000000 ] - [ 0.0004261700000000, 0.0010137700000000, 0.0002476200000000 ] - [ -0.0015142400000000, 0.0048103600000000, 0.0025855700000000 ] - [ -0.0015142400000000, -0.0048103600000000, 0.0025855700000000 ] - [ -0.0003260300000000, 0.0000000000000000, 0.0016806400000000 ] - [ 0.0057957600000000, 0.0018464300000000, -0.0061926000000000 ] - [ 0.0057957600000000, -0.0018464300000000, -0.0061926000000000 ] - [ 0.0021161800000000, 0.0000000000000000, -0.0052919800000000 ] - [ 0.0135091800000000, 0.0000000000000000, -0.0096722500000000 ] - [ 0.0028313700000000, -0.0003018200000000, -0.0013060100000000 ] - [ 0.0028313700000000, 0.0003018200000000, -0.0013060100000000 ] - [ 0.0045327700000000, 0.0000000000000000, 0.0049444500000000 ] - [ 0.0018623700000000, -0.0000147000000000, -0.0007017100000000 ] - [ 0.0018623700000000, 0.0000147000000000, -0.0007017100000000 ] - [ 0.0386241400000000, 0.0000000000000000, 0.0094269100000000 ] - [ 0.0047555000000000, 0.0004878000000000, -0.0018898900000000 ] - [ 0.0047555000000000, -0.0004878000000000, -0.0018898900000000 ] - [ -0.0050514500000000, 0.0001925600000000, -0.0013338700000000 ] - [ -0.0050514500000000, -0.0001925600000000, -0.0013338700000000 ] - [ -0.0029601400000000, 0.0000000000000000, -0.0007040600000000 ] - [ -0.0007871400000000, 0.0000000000000000, -0.0091577500000000 ] - [ 0.0018045900000000, 0.0006563400000000, 0.0006432500000000 ] - [ 0.0018045900000000, -0.0006563400000000, 0.0006432500000000 ] - [ -0.0011377600000000, 0.0000000000000000, 0.0008148300000000 ] - [ -0.0001281600000000, 0.0012669400000000, 0.0007450000000000 ] - [ -0.0001281600000000, -0.0012669400000000, 0.0007450000000000 ] - [ -0.0148194200000000, 0.0000000000000000, 0.0119050400000000 ] - [ -0.0011436800000000, 0.0013603100000000, 0.0007182000000000 ] - [ -0.0011436800000000, -0.0013603100000000, 0.0007182000000000 ] - [ -0.0033854400000000, -0.0112671900000000, -0.0034538900000000 ] - [ -0.0033854400000000, 0.0112671900000000, -0.0034538900000000 ] - [ 0.0006149200000000, 0.0000000000000000, -0.0006579900000000 ] - [ -0.0006077000000000, -0.0021319700000000, -0.0003558500000000 ] - [ -0.0006077000000000, 0.0021319700000000, -0.0003558500000000 ] - [ -0.0002470300000000, 0.0000000000000000, 0.0002595200000000 ] - [ -0.0053594500000000, 0.0000000000000000, -0.0021715200000000 ] - [ -0.0001234400000000, 0.0018631200000000, 0.0018300300000000 ] - [ -0.0001234400000000, -0.0018631200000000, 0.0018300300000000 ] - [ -0.0001486500000000, 0.0000000000000000, -0.0046313400000000 ] - [ 0.0016403600000000, 0.0007002200000000, -0.0045868300000000 ] - [ 0.0016403600000000, -0.0007002200000000, -0.0045868300000000 ] - [ -0.0014369500000000, -0.0005024500000000, -0.0005413600000000 ] - [ -0.0014369500000000, 0.0005024500000000, -0.0005413600000000 ] - [ 0.0001137500000000, 0.0000000000000000, -0.0013128900000000 ] - [ -0.0021892900000000, -0.0005331900000000, -0.0012143700000000 ] - [ -0.0021892900000000, 0.0005331900000000, -0.0012143700000000 ] - [ -0.0011331700000000, 0.0000000000000000, -0.0000210700000000 ] - [ -0.0020951900000000, 0.0000003700000000, -0.0036519900000000 ] - [ -0.0020951900000000, -0.0000003700000000, -0.0036519900000000 ] - [ -0.0011326100000000, 0.0000000000000000, -0.0031596700000000 ] - [ 0.0077296200000000, 0.0000000000000000, -0.0016301000000000 ] - [ 0.0071781700000000, 0.0001471900000000, 0.0034673900000000 ] - [ 0.0071781700000000, -0.0001471900000000, 0.0034673900000000 ]- atom: 28 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0072761800000000, 0.0000000000000000, -0.0009876300000000 ] - [ -0.0030912000000000, -0.0006045500000000, -0.0002873300000000 ] - [ -0.0030912000000000, 0.0006045500000000, -0.0002873300000000 ] - [ 0.0105264200000000, -0.0043152400000000, -0.0033523800000000 ] - [ 0.0105264200000000, 0.0043152400000000, -0.0033523800000000 ] - [ 0.0035664000000000, 0.0000000000000000, 0.0011175300000000 ] - [ -0.0067387400000000, -0.0130221500000000, 0.0064288700000000 ] - [ -0.0067387400000000, 0.0130221500000000, 0.0064288700000000 ] - [ 0.0021638700000000, 0.0000000000000000, 0.0004276800000000 ] - [ -0.0035251700000000, 0.0000000000000000, 0.0002893700000000 ] - [ -0.0021321100000000, 0.0000843800000000, 0.0003298500000000 ] - [ -0.0021321100000000, -0.0000843800000000, 0.0003298500000000 ] - [ -0.0078480000000000, 0.0030884400000000, -0.0000991000000000 ] - [ -0.0078480000000000, -0.0030884400000000, -0.0000991000000000 ] - [ -0.0040489100000000, 0.0000000000000000, -0.0016319800000000 ] - [ -0.0017002000000000, 0.0013966700000000, -0.0022284000000000 ] - [ -0.0017002000000000, -0.0013966700000000, -0.0022284000000000 ] - [ -0.0020494700000000, 0.0000000000000000, -0.0019581800000000 ] - [ -0.0177330400000000, 0.0485264700000000, -0.0262463000000000 ] - [ -0.0177330400000000, -0.0485264700000000, -0.0262463000000000 ] - [ -0.0057236000000000, 0.0000000000000000, -0.0130889600000000 ] - [ -0.0175987000000000, 0.0000000000000000, 0.0208569800000000 ] - [ 0.0004924100000000, -0.0027539700000000, -0.0006480600000000 ] - [ 0.0004924100000000, 0.0027539700000000, -0.0006480600000000 ] - [ 0.0424453200000000, 0.0000000000000000, -0.0020693800000000 ] - [ 0.0045920600000000, -0.0007644100000000, 0.0002992800000000 ] - [ 0.0045920600000000, 0.0007644100000000, 0.0002992800000000 ] - [ 0.1644887800000000, 0.0000000000000000, 0.0400837200000000 ] - [ 0.0003205700000000, -0.0043445000000000, 0.0109279700000000 ] - [ 0.0003205700000000, 0.0043445000000000, 0.0109279700000000 ] - [ -0.0508396200000000, 0.0000000000000000, -0.0245471800000000 ] - [ 0.0036652700000000, 0.0065893600000000, 0.0007281800000000 ] - [ 0.0036652700000000, -0.0065893600000000, 0.0007281800000000 ] - [ -0.0043714600000000, 0.0000000000000000, -0.0047862200000000 ] - [ -0.0000723300000000, 0.0015068100000000, -0.0010366100000000 ] - [ -0.0000723300000000, -0.0015068100000000, -0.0010366100000000 ] - [ -0.0153351000000000, 0.0000000000000000, -0.0092416500000000 ] - [ -0.0057896800000000, 0.0012619200000000, -0.0141681400000000 ] - [ -0.0057896800000000, -0.0012619200000000, -0.0141681400000000 ] - [ -0.0065099800000000, -0.0036306000000000, -0.0026535000000000 ] - [ -0.0065099800000000, 0.0036306000000000, -0.0026535000000000 ] - [ -0.0025223600000000, 0.0000000000000000, -0.0004763700000000 ] - [ -0.0014616200000000, -0.0013191800000000, -0.0002342800000000 ] - [ -0.0014616200000000, 0.0013191800000000, -0.0002342800000000 ] - [ -0.0008935100000000, 0.0000000000000000, 0.0008761700000000 ] - [ -0.0122769900000000, -0.0015037200000000, 0.0069299000000000 ] - [ -0.0122769900000000, 0.0015037200000000, 0.0069299000000000 ] - [ -0.0104527800000000, 0.0000000000000000, 0.0069748700000000 ] - [ -0.0334273800000000, 0.0000000000000000, 0.0175307100000000 ] - [ -0.0096827600000000, 0.0064886500000000, 0.0132595700000000 ] - [ -0.0096827600000000, -0.0064886500000000, 0.0132595700000000 ] - [ -0.0104114900000000, 0.0087794900000000, -0.0085691300000000 ] - [ -0.0104114900000000, -0.0087794900000000, -0.0085691300000000 ] - [ 0.0119411700000000, 0.0000000000000000, -0.0020892900000000 ] - [ -0.0054635800000000, 0.0017162200000000, 0.0123477500000000 ] - [ -0.0054635800000000, -0.0017162200000000, 0.0123477500000000 ] - [ -0.0066429000000000, 0.0000000000000000, 0.0122429400000000 ] - [ 0.0191585800000000, 0.0000000000000000, 0.0002805300000000 ] - [ 0.0164764300000000, -0.0006958000000000, -0.0003768300000000 ] - [ 0.0164764300000000, 0.0006958000000000, -0.0003768300000000 ] - [ 0.0025989100000000, -0.0002172000000000, 0.0009469100000000 ] - [ 0.0025989100000000, 0.0002172000000000, 0.0009469100000000 ] - [ 0.0018395500000000, 0.0000000000000000, 0.0011762600000000 ] - [ 0.0018750700000000, -0.0027189400000000, 0.0019835400000000 ] - [ 0.0018750700000000, 0.0027189400000000, 0.0019835400000000 ] - [ 0.0009878400000000, 0.0000000000000000, 0.0003488400000000 ] - [ 0.0029809600000000, -0.0026159100000000, -0.0021274300000000 ] - [ 0.0029809600000000, 0.0026159100000000, -0.0021274300000000 ] - [ 0.0007705400000000, 0.0000000000000000, -0.0005146600000000 ] - [ 0.0046289900000000, 0.0000000000000000, 0.0003450100000000 ] - [ 0.0012107800000000, 0.0015584700000000, -0.0005311400000000 ] - [ 0.0012107800000000, -0.0015584700000000, -0.0005311400000000 ] - [ -0.0003676200000000, 0.0000000000000000, -0.0019049400000000 ] - [ 0.0000302100000000, 0.0010222900000000, 0.0004396200000000 ] - [ 0.0000302100000000, -0.0010222900000000, 0.0004396200000000 ] - [ 0.0017568400000000, -0.0048288400000000, 0.0013867400000000 ] - [ 0.0017568400000000, 0.0048288400000000, 0.0013867400000000 ] - [ 0.0005678000000000, 0.0000000000000000, 0.0022904400000000 ] - [ -0.0019273700000000, -0.0018201000000000, -0.0026979400000000 ] - [ -0.0019273700000000, 0.0018201000000000, -0.0026979400000000 ] - [ 0.0017760100000000, 0.0000000000000000, -0.0035874300000000 ] - [ -0.0102725800000000, 0.0000000000000000, 0.0055789500000000 ] - [ -0.0000088800000000, 0.0003213100000000, -0.0019514600000000 ] - [ -0.0000088800000000, -0.0003213100000000, -0.0019514600000000 ] - [ -0.0046379200000000, 0.0000000000000000, -0.0048300000000000 ] - [ -0.0019415500000000, 0.0000097200000000, 0.0008756800000000 ] - [ -0.0019415500000000, -0.0000097200000000, 0.0008756800000000 ] - [ -0.0372347000000000, 0.0000000000000000, -0.0140598500000000 ] - [ -0.0030148900000000, -0.0004810300000000, -0.0030065800000000 ] - [ -0.0030148900000000, 0.0004810300000000, -0.0030065800000000 ] - [ 0.0066461300000000, -0.0001918800000000, 0.0028408900000000 ] - [ 0.0066461300000000, 0.0001918800000000, 0.0028408900000000 ] - [ 0.0045412500000000, 0.0000000000000000, 0.0022067500000000 ] - [ 0.0011469800000000, 0.0000000000000000, 0.0101830700000000 ] - [ -0.0014876400000000, -0.0006646500000000, 0.0002724300000000 ] - [ -0.0014876400000000, 0.0006646500000000, 0.0002724300000000 ] - [ 0.0016767900000000, 0.0000000000000000, 0.0000973400000000 ] - [ 0.0006491000000000, -0.0012826800000000, 0.0001742300000000 ] - [ 0.0006491000000000, 0.0012826800000000, 0.0001742300000000 ] - [ 0.0132979500000000, 0.0000000000000000, -0.0111906300000000 ] - [ -0.0005244800000000, -0.0013767300000000, 0.0000788600000000 ] - [ -0.0005244800000000, 0.0013767300000000, 0.0000788600000000 ] - [ 0.0042386000000000, 0.0113884000000000, 0.0024478500000000 ] - [ 0.0042386000000000, -0.0113884000000000, 0.0024478500000000 ] - [ 0.0001703400000000, 0.0000000000000000, -0.0003975500000000 ] - [ 0.0010701300000000, 0.0021557700000000, 0.0010573300000000 ] - [ 0.0010701300000000, -0.0021557700000000, 0.0010573300000000 ] - [ 0.0007063100000000, 0.0000000000000000, 0.0004342700000000 ] - [ 0.0056410000000000, 0.0000000000000000, 0.0061659700000000 ] - [ 0.0003542900000000, -0.0018839900000000, 0.0021387900000000 ] - [ 0.0003542900000000, 0.0018839900000000, 0.0021387900000000 ] - [ 0.0040531400000000, 0.0000000000000000, -0.0042439500000000 ] - [ 0.0022445300000000, -0.0007087500000000, -0.0042883400000000 ] - [ 0.0022445300000000, 0.0007087500000000, -0.0042883400000000 ] - [ 0.0042725600000000, 0.0005081000000000, -0.0026889000000000 ] - [ 0.0042725600000000, -0.0005081000000000, -0.0026889000000000 ] - [ 0.0027015200000000, 0.0000000000000000, -0.0019035400000000 ] - [ 0.0021495600000000, 0.0005391000000000, 0.0014082500000000 ] - [ 0.0021495600000000, -0.0005391000000000, 0.0014082500000000 ] - [ 0.0010811700000000, 0.0000000000000000, 0.0001988000000000 ] - [ 0.0038986700000000, 0.0000006800000000, -0.0012536400000000 ] - [ 0.0038986700000000, -0.0000006800000000, -0.0012536400000000 ] - [ 0.0029276000000000, 0.0000000000000000, -0.0017540800000000 ] - [ -0.0080986600000000, 0.0000000000000000, 0.0018585700000000 ] - [ -0.0057131300000000, -0.0001389400000000, -0.0020076700000000 ] - [ -0.0057131300000000, 0.0001389400000000, -0.0020076700000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003904000000000, -0.0034606300000000, 0.0000870000000000 ] - [ 0.0014595300000000, 0.0017292800000000, 0.0003290400000000 ] - [ -0.0022317900000000, 0.0017274200000000, -0.0001521800000000 ] - [ 0.0042997700000000, 0.0001546700000000, 0.0119145900000000 ] - [ -0.0029114800000000, 0.0001035000000000, -0.0107376300000000 ] - [ 0.0007113400000000, 0.0044164900000000, 0.0006384700000000 ] - [ 0.0099358800000000, 0.0002901800000000, -0.0034025200000000 ] - [ -0.0108179300000000, 0.0002525200000000, 0.0036044300000000 ] - [ -0.0003996100000000, 0.0038050900000000, 0.0000893200000000 ] - [ 0.0007212600000000, -0.0015869300000000, 0.0006467000000000 ] - [ 0.0013051000000000, 0.0007957400000000, 0.0007218400000000 ] - [ 0.0001364900000000, 0.0007975700000000, 0.0005714900000000 ] - [ -0.0053934600000000, -0.0022563300000000, 0.0042855700000000 ] - [ 0.0042142700000000, -0.0022726100000000, -0.0063172900000000 ] - [ -0.0005944300000000, 0.0046534600000000, -0.0009992900000000 ] - [ -0.0004046100000000, -0.0024054100000000, -0.0052592600000000 ] - [ -0.0007782000000000, -0.0024236200000000, 0.0028903100000000 ] - [ -0.0005818600000000, 0.0044948300000000, -0.0011930500000000 ] - [ -0.0594830400000000, 0.0023411500000000, -0.0509504900000000 ] - [ 0.0511466700000000, 0.0026854500000000, 0.0232531100000000 ] - [ -0.0045951300000000, 0.0165659800000000, -0.0141132800000000 ] - [ -0.0009178800000000, -0.0070966900000000, -0.0005257300000000 ] - [ 0.0055451200000000, 0.0028467300000000, -0.0049320400000000 ] - [ -0.0071769200000000, 0.0028604800000000, 0.0036963900000000 ] - [ 0.0007957300000000, -0.0125039600000000, 0.0014081400000000 ] - [ 0.0033978900000000, 0.0045865100000000, 0.0076484500000000 ] - [ -0.0016441600000000, 0.0045912100000000, -0.0045241400000000 ] - [ -0.0085175200000000, -0.1894085600000000, 0.0076249000000000 ] - [ -0.0117316600000000, 0.0692908700000000, 0.0070603400000000 ] - [ -0.0032475100000000, 0.0687007500000000, 0.0089575500000000 ] - [ -0.0004609900000000, -0.0033915200000000, -0.0009416200000000 ] - [ -0.0072369300000000, 0.0017108700000000, -0.0038056800000000 ] - [ 0.0059791400000000, 0.0017499000000000, 0.0017837800000000 ] - [ -0.0005715400000000, -0.0011820400000000, -0.0011871600000000 ] - [ -0.0019167100000000, 0.0005874700000000, -0.0016062800000000 ] - [ 0.0007519600000000, 0.0005952400000000, -0.0007894600000000 ] - [ -0.0046030500000000, -0.0012524500000000, -0.0141419400000000 ] - [ -0.0061613500000000, 0.0006384000000000, -0.0136918600000000 ] - [ -0.0030849400000000, 0.0006445300000000, -0.0145638200000000 ] - [ -0.0004438100000000, -0.0008108800000000, -0.0002122100000000 ] - [ -0.0012166800000000, -0.0008266500000000, -0.0009648700000000 ] - [ -0.0008396700000000, 0.0016110100000000, -0.0005935000000000 ] - [ 0.0004825000000000, -0.0004444700000000, 0.0014657300000000 ] - [ 0.0012492900000000, -0.0004504500000000, 0.0016326500000000 ] - [ 0.0008650800000000, 0.0008880300000000, 0.0015469100000000 ] - [ -0.0089118000000000, -0.0006712400000000, 0.0073560800000000 ] - [ -0.0059319800000000, -0.0006804400000000, 0.0087264800000000 ] - [ -0.0074210200000000, 0.0013414100000000, 0.0080437500000000 ] - [ -0.0075848600000000, 0.0483699300000000, 0.0118635700000000 ] - [ -0.0129729200000000, -0.0134750900000000, 0.0059923700000000 ] - [ -0.0019473400000000, -0.0134162900000000, 0.0181012800000000 ] - [ 0.0243255700000000, 0.0165772900000000, 0.0093487000000000 ] - [ 0.0062363000000000, 0.0213760100000000, -0.0110979400000000 ] - [ 0.0150248800000000, -0.0345714300000000, -0.0009050200000000 ] - [ -0.0077006900000000, 0.0004766400000000, 0.0120686800000000 ] - [ -0.0072210700000000, 0.0004813600000000, 0.0120296800000000 ] - [ -0.0074609100000000, -0.0009803200000000, 0.0120477000000000 ] - [ 0.0150390900000000, 0.0011862500000000, -0.0009059200000000 ] - [ 0.0151331400000000, -0.0005891600000000, -0.0008667700000000 ] - [ 0.0149490700000000, -0.0005994400000000, -0.0009455100000000 ] - [ 0.0015471800000000, 0.0005162000000000, 0.0013821600000000 ] - [ -0.0012150500000000, 0.0005211100000000, -0.0004652100000000 ] - [ 0.0001652600000000, -0.0009908800000000, 0.0004582500000000 ] - [ 0.0039886400000000, 0.0007134100000000, 0.0058321500000000 ] - [ -0.0035119100000000, 0.0007003400000000, -0.0049771700000000 ] - [ 0.0002557900000000, -0.0024258600000000, 0.0004570500000000 ] - [ 0.0089608200000000, 0.0010131700000000, -0.0074529100000000 ] - [ -0.0107049800000000, 0.0010285900000000, 0.0082912200000000 ] - [ -0.0008392500000000, -0.0021154400000000, 0.0004009500000000 ] - [ 0.0004079200000000, 0.0049343900000000, -0.0005195200000000 ] - [ -0.0009963000000000, -0.0024817100000000, -0.0008449300000000 ] - [ 0.0017822700000000, -0.0024867700000000, -0.0002071000000000 ] - [ 0.0002461800000000, 0.0048630500000000, 0.0003373500000000 ] - [ -0.0012237400000000, -0.0022577600000000, 0.0001178100000000 ] - [ 0.0016782900000000, -0.0022643700000000, 0.0005715100000000 ] - [ 0.0000020200000000, 0.0029850300000000, 0.0016384600000000 ] - [ 0.0002351800000000, 0.0030168700000000, 0.0023384700000000 ] - [ 0.0001101900000000, -0.0061038900000000, 0.0019894500000000 ] - [ 0.0014780200000000, 0.0041811500000000, -0.0009734000000000 ] - [ 0.0024267400000000, 0.0042537800000000, -0.0078928900000000 ] - [ 0.0019343700000000, -0.0074355200000000, -0.0044360700000000 ] - [ 0.0013436900000000, 0.0119266600000000, -0.0014009200000000 ] - [ -0.0038062400000000, -0.0068230400000000, 0.0068118100000000 ] - [ 0.0065694600000000, -0.0067528200000000, -0.0099560800000000 ] - [ -0.0000301000000000, 0.0020167000000000, 0.0000948200000000 ] - [ 0.0001063100000000, -0.0010294400000000, -0.0005733500000000 ] - [ -0.0001692800000000, -0.0010340200000000, 0.0007564300000000 ] - [ 0.0010001900000000, 0.0139333100000000, -0.0025709900000000 ] - [ 0.0018748000000000, -0.0059406200000000, -0.0082632300000000 ] - [ -0.0000964400000000, -0.0059035500000000, 0.0033167300000000 ] - [ 0.0038772500000000, 0.0003556300000000, 0.0013638300000000 ] - [ -0.0023547700000000, 0.0003577800000000, 0.0001219200000000 ] - [ 0.0007642300000000, -0.0007635500000000, 0.0007423500000000 ] - [ 0.0001639700000000, 0.0018019300000000, 0.0004371900000000 ] - [ 0.0012080300000000, -0.0009254700000000, 0.0015133700000000 ] - [ -0.0008627300000000, -0.0009322400000000, -0.0005877700000000 ] - [ 0.0002560700000000, 0.0014532100000000, 0.0004602600000000 ] - [ 0.0010630900000000, -0.0007060900000000, 0.0001935700000000 ] - [ -0.0005441200000000, -0.0007102600000000, 0.0007294200000000 ] - [ -0.0008662500000000, 0.0013202100000000, 0.0004300600000000 ] - [ 0.0008470600000000, -0.0005419600000000, -0.0008312200000000 ] - [ -0.0025083200000000, -0.0005487400000000, 0.0016249500000000 ] - [ -0.0002518800000000, 0.0019406300000000, -0.0008526800000000 ] - [ 0.0010277300000000, 0.0020050200000000, -0.0002108500000000 ] - [ 0.0004003800000000, -0.0042387600000000, -0.0005245400000000 ] - [ 0.0002011000000000, 0.0006324600000000, 0.0002729100000000 ] - [ 0.0002510700000000, 0.0006429700000000, 0.0004184700000000 ] - [ 0.0002271700000000, -0.0012822800000000, 0.0003471100000000 ] - [ 0.0001052800000000, 0.0011179500000000, 0.0019779300000000 ] - [ 0.0009790900000000, -0.0006040300000000, 0.0025427500000000 ] - [ -0.0007465400000000, -0.0006142500000000, 0.0014275500000000 ] - [ 0.0019373100000000, 0.0007149800000000, -0.0044385500000000 ] - [ 0.0022763700000000, -0.0003565200000000, -0.0043870600000000 ] - [ 0.0016064300000000, -0.0003602400000000, -0.0044889200000000 ] - [ 0.0015227600000000, 0.0002046000000000, -0.0016217700000000 ] - [ 0.0012751200000000, 0.0002073700000000, -0.0015935600000000 ] - [ 0.0014009700000000, -0.0004121000000000, -0.0016075100000000 ] - [ 0.0000317000000000, 0.0002192200000000, -0.0000148700000000 ] - [ -0.0001007400000000, 0.0002221200000000, 0.0001887700000000 ] - [ -0.0000323200000000, -0.0004457400000000, 0.0000899100000000 ] - [ 0.0012874000000000, 0.0003465000000000, -0.0022856600000000 ] - [ 0.0004783300000000, 0.0003489500000000, -0.0026339900000000 ] - [ 0.0008842200000000, -0.0007017600000000, -0.0024606000000000 ] - [ 0.0008664200000000, 0.0123268100000000, 0.0007725700000000 ] - [ 0.0093619100000000, -0.0059234700000000, 0.0051511700000000 ] - [ -0.0077520300000000, -0.0058765600000000, -0.0036358500000000 ]- atom: 28 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0033523400000000, 0.0000000000000000, -0.0007674800000000 ] - [ 0.0006398800000000, 0.0000456800000000, -0.0001679300000000 ] - [ 0.0006398800000000, -0.0000456800000000, -0.0001679300000000 ] - [ 0.0055705700000000, 0.0132736900000000, 0.0114393700000000 ] - [ 0.0055705700000000, -0.0132736900000000, 0.0114393700000000 ] - [ 0.0000816700000000, 0.0000000000000000, 0.0004443600000000 ] - [ -0.0100394000000000, -0.0063222600000000, -0.0037173500000000 ] - [ -0.0100394000000000, 0.0063222600000000, -0.0037173500000000 ] - [ -0.0015589100000000, 0.0000000000000000, -0.0001668700000000 ] - [ 0.0010854600000000, 0.0000000000000000, 0.0010618500000000 ] - [ 0.0013082000000000, -0.0002475000000000, 0.0008593900000000 ] - [ 0.0013082000000000, 0.0002475000000000, 0.0008593900000000 ] - [ -0.0032662400000000, 0.0043744800000000, -0.0049231200000000 ] - [ -0.0032662400000000, -0.0043744800000000, -0.0049231200000000 ] - [ 0.0001510900000000, 0.0000000000000000, -0.0018330500000000 ] - [ 0.0008400400000000, 0.0001898700000000, 0.0069679300000000 ] - [ 0.0008400400000000, -0.0001898700000000, 0.0069679300000000 ] - [ 0.0002622500000000, 0.0000000000000000, 0.0005237200000000 ] - [ 0.0076432100000000, -0.0294902700000000, -0.0196588800000000 ] - [ 0.0076432100000000, 0.0294902700000000, -0.0196588800000000 ] - [ -0.0038284600000000, 0.0000000000000000, -0.0158447900000000 ] - [ -0.0416089100000000, 0.0000000000000000, 0.0551807200000000 ] - [ 0.0004590500000000, -0.0051494200000000, 0.0004484100000000 ] - [ 0.0004590500000000, 0.0051494200000000, 0.0004484100000000 ] - [ 0.0333069200000000, 0.0000000000000000, 0.0808976800000000 ] - [ -0.0017407200000000, 0.0044717300000000, 0.0056300100000000 ] - [ -0.0017407200000000, -0.0044717300000000, 0.0056300100000000 ] - [ -0.0140653800000000, 0.0000000000000000, -0.1523969000000000 ] - [ -0.0091328100000000, 0.0001691300000000, 0.0029904200000000 ] - [ -0.0091328100000000, -0.0001691300000000, 0.0029904200000000 ] - [ 0.0204118800000000, 0.0000000000000000, 0.0067417300000000 ] - [ -0.0015353400000000, -0.0026752400000000, -0.0029677500000000 ] - [ -0.0015353400000000, 0.0026752400000000, -0.0029677500000000 ] - [ 0.0001252900000000, 0.0000000000000000, 0.0045501000000000 ] - [ -0.0006081500000000, -0.0003786300000000, 0.0004326400000000 ] - [ -0.0006081500000000, 0.0003786300000000, 0.0004326400000000 ] - [ -0.0026132500000000, 0.0000000000000000, -0.0166141000000000 ] - [ -0.0051243400000000, -0.0002304600000000, -0.0141084900000000 ] - [ -0.0051243400000000, 0.0002304600000000, -0.0141084900000000 ] - [ 0.0010257700000000, 0.0016137100000000, 0.0003587200000000 ] - [ 0.0010257700000000, -0.0016137100000000, 0.0003587200000000 ] - [ -0.0004180500000000, 0.0000000000000000, -0.0007129500000000 ] - [ 0.0012376600000000, 0.0003149600000000, 0.0025014800000000 ] - [ 0.0012376600000000, -0.0003149600000000, 0.0025014800000000 ] - [ 0.0012629700000000, 0.0000000000000000, 0.0018909200000000 ] - [ -0.0070424400000000, 0.0004579000000000, 0.0073982600000000 ] - [ -0.0070424400000000, -0.0004579000000000, 0.0073982600000000 ] - [ -0.0068208800000000, 0.0000000000000000, 0.0081377400000000 ] - [ -0.0107754600000000, 0.0000000000000000, 0.0331818500000000 ] - [ -0.0061562400000000, -0.0054999200000000, 0.0115408300000000 ] - [ -0.0061562400000000, 0.0054999200000000, 0.0115408300000000 ] - [ 0.0193780600000000, 0.0047558300000000, 0.0145607800000000 ] - [ 0.0193780600000000, -0.0047558300000000, 0.0145607800000000 ] - [ 0.0160422400000000, 0.0000000000000000, 0.0011091800000000 ] - [ -0.0072480100000000, -0.0004831600000000, 0.0121433800000000 ] - [ -0.0072480100000000, 0.0004831600000000, 0.0121433800000000 ] - [ -0.0074280300000000, 0.0000000000000000, 0.0120150100000000 ] - [ 0.0142768900000000, 0.0000000000000000, -0.0008412200000000 ] - [ 0.0149790200000000, 0.0003119500000000, -0.0008193700000000 ] - [ 0.0149790200000000, -0.0003119500000000, -0.0008193700000000 ] - [ -0.0003890500000000, -0.0003984700000000, -0.0021106100000000 ] - [ -0.0003890500000000, 0.0003984700000000, -0.0021106100000000 ] - [ -0.0004636600000000, 0.0000000000000000, -0.0003100700000000 ] - [ -0.0007806600000000, 0.0016376400000000, -0.0023690600000000 ] - [ -0.0007806600000000, -0.0016376400000000, -0.0023690600000000 ] - [ -0.0002443500000000, 0.0000000000000000, -0.0000028900000000 ] - [ -0.0045239800000000, 0.0007448600000000, 0.0059780000000000 ] - [ -0.0045239800000000, -0.0007448600000000, 0.0059780000000000 ] - [ -0.0025132300000000, 0.0000000000000000, 0.0020150300000000 ] - [ 0.0074172800000000, 0.0000000000000000, 0.0019552400000000 ] - [ 0.0006042600000000, 0.0010445000000000, -0.0001284800000000 ] - [ 0.0006042600000000, -0.0010445000000000, -0.0001284800000000 ] - [ 0.0001315900000000, 0.0000000000000000, -0.0122541300000000 ] - [ 0.0000650100000000, 0.0000089600000000, -0.0014147800000000 ] - [ 0.0000650100000000, -0.0000089600000000, -0.0014147800000000 ] - [ 0.0041171000000000, -0.0099755900000000, -0.0007899400000000 ] - [ 0.0041171000000000, 0.0099755900000000, -0.0007899400000000 ] - [ 0.0004657900000000, 0.0000000000000000, 0.0015727000000000 ] - [ -0.0010590600000000, 0.0083872900000000, -0.0078087400000000 ] - [ -0.0010590600000000, -0.0083872900000000, -0.0078087400000000 ] - [ 0.0015469800000000, 0.0000000000000000, -0.0057286700000000 ] - [ 0.0110595200000000, 0.0000000000000000, 0.0084103600000000 ] - [ 0.0008743800000000, 0.0009380000000000, 0.0001423900000000 ] - [ 0.0008743800000000, -0.0009380000000000, 0.0001423900000000 ] - [ -0.0035573200000000, 0.0000000000000000, -0.0327519300000000 ] - [ 0.0006900500000000, 0.0004483000000000, -0.0033899800000000 ] - [ 0.0006900500000000, -0.0004483000000000, -0.0033899800000000 ] - [ -0.0153681500000000, 0.0000000000000000, -0.0053059100000000 ] - [ 0.0015142500000000, -0.0005888800000000, -0.0014376300000000 ] - [ 0.0015142500000000, 0.0005888800000000, -0.0014376300000000 ] - [ 0.0010483400000000, -0.0003090000000000, 0.0010939900000000 ] - [ 0.0010483400000000, 0.0003090000000000, 0.0010939900000000 ] - [ 0.0000108600000000, 0.0000000000000000, 0.0005604500000000 ] - [ -0.0026387700000000, 0.0000000000000000, -0.0046788600000000 ] - [ -0.0009964100000000, 0.0013769600000000, -0.0001667700000000 ] - [ -0.0009964100000000, -0.0013769600000000, -0.0001667700000000 ] - [ 0.0040825300000000, 0.0000000000000000, -0.0019275900000000 ] - [ 0.0012565200000000, -0.0003105300000000, -0.0006222000000000 ] - [ 0.0012565200000000, 0.0003105300000000, -0.0006222000000000 ] - [ -0.0056296400000000, 0.0000000000000000, 0.0065663500000000 ] - [ -0.0003376700000000, -0.0002974100000000, 0.0015471500000000 ] - [ -0.0003376700000000, 0.0002974100000000, 0.0015471500000000 ] - [ -0.0013993700000000, -0.0046912200000000, -0.0011565800000000 ] - [ -0.0013993700000000, 0.0046912200000000, -0.0011565800000000 ] - [ 0.0004017300000000, 0.0000000000000000, -0.0003181700000000 ] - [ 0.0001295400000000, -0.0005012700000000, -0.0001819000000000 ] - [ 0.0001295400000000, 0.0005012700000000, -0.0001819000000000 ] - [ 0.0000772600000000, 0.0000000000000000, 0.0001775000000000 ] - [ -0.0025734600000000, 0.0000000000000000, -0.0004048700000000 ] - [ 0.0000962900000000, 0.0007463500000000, 0.0019251200000000 ] - [ 0.0000962900000000, -0.0007463500000000, 0.0019251200000000 ] - [ 0.0016277200000000, 0.0000000000000000, -0.0046208500000000 ] - [ 0.0019055300000000, 0.0002123900000000, -0.0045811700000000 ] - [ 0.0019055300000000, -0.0002123900000000, -0.0045811700000000 ] - [ 0.0006611400000000, -0.0002275600000000, -0.0011551800000000 ] - [ 0.0006611400000000, 0.0002275600000000, -0.0011551800000000 ] - [ 0.0011093900000000, 0.0000000000000000, -0.0014604300000000 ] - [ -0.0005987900000000, -0.0002803100000000, -0.0007008600000000 ] - [ -0.0005987900000000, 0.0002803100000000, -0.0007008600000000 ] - [ -0.0002775600000000, 0.0000000000000000, -0.0000354400000000 ] - [ 0.0000459600000000, 0.0000765400000000, -0.0027106000000000 ] - [ 0.0000459600000000, -0.0000765400000000, -0.0027106000000000 ] - [ 0.0003749000000000, 0.0000000000000000, -0.0026324200000000 ] - [ -0.0102296000000000, 0.0000000000000000, 0.0074561800000000 ] - [ 0.0028630900000000, 0.0002204200000000, 0.0027095700000000 ] - [ 0.0028630900000000, -0.0002204200000000, 0.0027095700000000 ]- atom: 28 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0041321400000000, 0.0000000000000000, 0.0009474200000000 ] - [ -0.0014279000000000, -0.0000425400000000, 0.0003434000000000 ] - [ -0.0014279000000000, 0.0000425400000000, 0.0003434000000000 ] - [ -0.0042759500000000, -0.0134905800000000, -0.0102470900000000 ] - [ -0.0042759500000000, 0.0134905800000000, -0.0102470900000000 ] - [ 0.0013547000000000, 0.0000000000000000, 0.0008607200000000 ] - [ 0.0092217500000000, 0.0062569800000000, 0.0038271000000000 ] - [ 0.0092217500000000, -0.0062569800000000, 0.0038271000000000 ] - [ 0.0007876100000000, 0.0000000000000000, 0.0003396700000000 ] - [ 0.0003728100000000, 0.0000000000000000, 0.0002331500000000 ] - [ 0.0001328300000000, 0.0002526300000000, 0.0004340700000000 ] - [ 0.0001328300000000, -0.0002526300000000, 0.0004340700000000 ] - [ 0.0021077600000000, -0.0044485000000000, 0.0030080400000000 ] - [ 0.0021077600000000, 0.0044485000000000, 0.0030080400000000 ] - [ -0.0013609700000000, 0.0000000000000000, -0.0001510100000000 ] - [ -0.0019674600000000, -0.0002623800000000, -0.0094194000000000 ] - [ -0.0019674600000000, 0.0002623800000000, -0.0094194000000000 ] - [ -0.0014284500000000, 0.0000000000000000, -0.0029324300000000 ] - [ -0.0169801500000000, 0.0293837100000000, -0.0087160400000000 ] - [ -0.0169801500000000, -0.0293837100000000, -0.0087160400000000 ] - [ -0.0054684700000000, 0.0000000000000000, -0.0124450900000000 ] - [ 0.0407287800000000, 0.0000000000000000, -0.0570763000000000 ] - [ -0.0021958200000000, 0.0052415100000000, -0.0015843400000000 ] - [ -0.0021958200000000, -0.0052415100000000, -0.0015843400000000 ] - [ -0.0310794800000000, 0.0000000000000000, -0.0766175200000000 ] - [ 0.0034366700000000, -0.0044317300000000, -0.0025842600000000 ] - [ 0.0034366700000000, 0.0044317300000000, -0.0025842600000000 ] - [ -0.0021194400000000, 0.0000000000000000, 0.1685587300000000 ] - [ -0.0057418300000000, -0.0004518300000000, 0.0131087600000000 ] - [ -0.0057418300000000, 0.0004518300000000, 0.0131087600000000 ] - [ -0.0214848500000000, 0.0000000000000000, -0.0086827500000000 ] - [ 0.0003565200000000, 0.0026674500000000, 0.0009824800000000 ] - [ 0.0003565200000000, -0.0026674500000000, 0.0009824800000000 ] - [ -0.0012983500000000, 0.0000000000000000, -0.0069253500000000 ] - [ -0.0005633300000000, 0.0003807300000000, -0.0028312600000000 ] - [ -0.0005633300000000, -0.0003807300000000, -0.0028312600000000 ] - [ -0.0066152200000000, 0.0000000000000000, -0.0116676900000000 ] - [ -0.0041159000000000, 0.0002308800000000, -0.0141478400000000 ] - [ -0.0041159000000000, -0.0002308800000000, -0.0141478400000000 ] - [ -0.0026946300000000, -0.0016100300000000, -0.0015341600000000 ] - [ -0.0026946300000000, 0.0016100300000000, -0.0015341600000000 ] - [ -0.0012549600000000, 0.0000000000000000, -0.0004663800000000 ] - [ 0.0004934800000000, -0.0003157500000000, 0.0005917800000000 ] - [ 0.0004934800000000, 0.0003157500000000, 0.0005917800000000 ] - [ 0.0004691700000000, 0.0000000000000000, 0.0012028400000000 ] - [ -0.0078025900000000, -0.0004571000000000, 0.0086901700000000 ] - [ -0.0078025900000000, 0.0004571000000000, 0.0086901700000000 ] - [ -0.0080258800000000, 0.0000000000000000, 0.0079483700000000 ] - [ -0.0036277700000000, 0.0000000000000000, -0.0085494900000000 ] - [ -0.0087259500000000, 0.0054674300000000, 0.0125550000000000 ] - [ -0.0087259500000000, -0.0054674300000000, 0.0125550000000000 ] - [ 0.0105947200000000, -0.0043388800000000, -0.0162512900000000 ] - [ 0.0105947200000000, 0.0043388800000000, -0.0162512900000000 ] - [ 0.0140728200000000, 0.0000000000000000, -0.0029168400000000 ] - [ -0.0076728200000000, 0.0004857200000000, 0.0119561200000000 ] - [ -0.0076728200000000, -0.0004857200000000, 0.0119561200000000 ] - [ -0.0074962700000000, 0.0000000000000000, 0.0120804100000000 ] - [ 0.0158082400000000, 0.0000000000000000, -0.0009711300000000 ] - [ 0.0151029600000000, -0.0003057500000000, -0.0009934800000000 ] - [ 0.0151029600000000, 0.0003057500000000, -0.0009934800000000 ] - [ 0.0007052000000000, 0.0004143800000000, 0.0030295000000000 ] - [ 0.0007052000000000, -0.0004143800000000, 0.0030295000000000 ] - [ 0.0008009800000000, 0.0000000000000000, 0.0012344600000000 ] - [ 0.0012969500000000, -0.0016304500000000, 0.0033532400000000 ] - [ 0.0012969500000000, 0.0016304500000000, 0.0033532400000000 ] - [ 0.0007630500000000, 0.0000000000000000, 0.0009433600000000 ] - [ 0.0029201200000000, -0.0007252600000000, -0.0052642000000000 ] - [ 0.0029201200000000, 0.0007252600000000, -0.0052642000000000 ] - [ 0.0008641600000000, 0.0000000000000000, -0.0012374000000000 ] - [ -0.0067347500000000, 0.0000000000000000, -0.0030403300000000 ] - [ 0.0001869800000000, -0.0010651100000000, -0.0009292100000000 ] - [ 0.0001869800000000, 0.0010651100000000, -0.0009292100000000 ] - [ 0.0002515500000000, 0.0000000000000000, 0.0128928800000000 ] - [ 0.0003970900000000, -0.0000381700000000, 0.0021166400000000 ] - [ 0.0003970900000000, 0.0000381700000000, 0.0021166400000000 ] - [ -0.0039573100000000, 0.0101398900000000, 0.0047894100000000 ] - [ -0.0039573100000000, -0.0101398900000000, 0.0047894100000000 ] - [ -0.0002305300000000, 0.0000000000000000, 0.0023933900000000 ] - [ 0.0049289500000000, -0.0083297600000000, -0.0009988700000000 ] - [ 0.0049289500000000, 0.0083297600000000, -0.0009988700000000 ] - [ 0.0023495600000000, 0.0000000000000000, -0.0031383900000000 ] - [ -0.0067817900000000, 0.0000000000000000, -0.0145577700000000 ] - [ 0.0019876600000000, -0.0009055900000000, -0.0034486800000000 ] - [ 0.0019876600000000, 0.0009055900000000, -0.0034486800000000 ] - [ 0.0034230500000000, 0.0000000000000000, 0.0331208400000000 ] - [ -0.0007564500000000, -0.0004676100000000, 0.0035797300000000 ] - [ -0.0007564500000000, 0.0004676100000000, 0.0035797300000000 ] - [ 0.0161029200000000, 0.0000000000000000, 0.0024378000000000 ] - [ 0.0002622400000000, 0.0006144900000000, -0.0034207700000000 ] - [ 0.0002622400000000, -0.0006144900000000, -0.0034207700000000 ] - [ 0.0004722100000000, 0.0003146700000000, 0.0003775700000000 ] - [ 0.0004722100000000, -0.0003146700000000, 0.0003775700000000 ] - [ 0.0015298500000000, 0.0000000000000000, 0.0009257000000000 ] - [ 0.0029944900000000, 0.0000000000000000, 0.0055587500000000 ] - [ 0.0013500200000000, -0.0013933800000000, 0.0010882600000000 ] - [ 0.0013500200000000, 0.0013933800000000, 0.0010882600000000 ] - [ -0.0035364000000000, 0.0000000000000000, 0.0028428800000000 ] - [ -0.0007412400000000, 0.0003060500000000, 0.0015484200000000 ] - [ -0.0007412400000000, -0.0003060500000000, 0.0015484200000000 ] - [ 0.0039094800000000, 0.0000000000000000, -0.0057176900000000 ] - [ -0.0013333900000000, 0.0002913000000000, -0.0007386400000000 ] - [ -0.0013333900000000, -0.0002913000000000, -0.0007386400000000 ] - [ 0.0021846300000000, 0.0046718400000000, 0.0000939900000000 ] - [ 0.0021846300000000, -0.0046718400000000, 0.0000939900000000 ] - [ 0.0003822700000000, 0.0000000000000000, -0.0007403400000000 ] - [ 0.0003268500000000, 0.0005028400000000, 0.0008745600000000 ] - [ 0.0003268500000000, -0.0005028400000000, 0.0008745600000000 ] - [ 0.0003787800000000, 0.0000000000000000, 0.0005163600000000 ] - [ 0.0027931000000000, 0.0000000000000000, 0.0043629100000000 ] - [ 0.0001310900000000, -0.0007447500000000, 0.0020405500000000 ] - [ 0.0001310900000000, 0.0007447500000000, 0.0020405500000000 ] - [ 0.0022547800000000, 0.0000000000000000, -0.0042537900000000 ] - [ 0.0019772900000000, -0.0002128400000000, -0.0042937000000000 ] - [ 0.0019772900000000, 0.0002128400000000, -0.0042937000000000 ] - [ 0.0021397500000000, 0.0002277200000000, -0.0020632500000000 ] - [ 0.0021397500000000, -0.0002277200000000, -0.0020632500000000 ] - [ 0.0016905600000000, 0.0000000000000000, -0.0017528400000000 ] - [ 0.0005313600000000, 0.0002804200000000, 0.0008775500000000 ] - [ 0.0005313600000000, -0.0002804200000000, 0.0008775500000000 ] - [ 0.0002126300000000, 0.0000000000000000, 0.0002130400000000 ] - [ 0.0017280500000000, -0.0000781000000000, -0.0022054400000000 ] - [ 0.0017280500000000, 0.0000781000000000, -0.0022054400000000 ] - [ 0.0014004300000000, 0.0000000000000000, -0.0022870600000000 ] - [ 0.0116491700000000, 0.0000000000000000, -0.0061888900000000 ] - [ -0.0013550100000000, -0.0002057300000000, -0.0012430300000000 ] - [ -0.0013550100000000, 0.0002057300000000, -0.0012430300000000 ]- atom: 49 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0089860000000000, 0.0000000000000000, 0.0000412600000000 ] - [ -0.0014094500000000, -0.0015195200000000, 0.0001015400000000 ] - [ -0.0014094500000000, 0.0015195200000000, 0.0001015400000000 ] - [ 0.0004311400000000, -0.0020071800000000, 0.0003057600000000 ] - [ 0.0004311400000000, 0.0020071800000000, 0.0003057600000000 ] - [ 0.0010151600000000, 0.0000000000000000, 0.0006527900000000 ] - [ -0.0024369800000000, -0.0027580100000000, -0.0001835500000000 ] - [ -0.0024369800000000, 0.0027580100000000, -0.0001835500000000 ] - [ -0.0003899100000000, 0.0000000000000000, 0.0001668600000000 ] - [ -0.0003691000000000, 0.0000000000000000, 0.0005143000000000 ] - [ -0.0000700300000000, -0.0002580000000000, 0.0005361400000000 ] - [ -0.0000700300000000, 0.0002580000000000, 0.0005361400000000 ] - [ -0.0026515600000000, 0.0002765100000000, 0.0047867600000000 ] - [ -0.0026515600000000, -0.0002765100000000, 0.0047867600000000 ] - [ -0.0005816400000000, 0.0000000000000000, -0.0009592300000000 ] - [ 0.0044113300000000, -0.0001246200000000, -0.0058243800000000 ] - [ 0.0044113300000000, 0.0001246200000000, -0.0058243800000000 ] - [ -0.0000916500000000, 0.0000000000000000, -0.0014372900000000 ] - [ 0.0173010200000000, 0.0090296500000000, -0.0121837700000000 ] - [ 0.0173010200000000, -0.0090296500000000, -0.0121837700000000 ] - [ -0.0028781900000000, 0.0000000000000000, -0.0130473100000000 ] - [ 0.0105153100000000, 0.0000000000000000, 0.0020871700000000 ] - [ 0.0016509400000000, 0.0003930600000000, -0.0006825900000000 ] - [ 0.0016509400000000, -0.0003930600000000, -0.0006825900000000 ] - [ 0.0311626000000000, 0.0000000000000000, 0.0048629700000000 ] - [ 0.0028819100000000, 0.0031368800000000, 0.0001545000000000 ] - [ 0.0028819100000000, -0.0031368800000000, 0.0001545000000000 ] - [ 0.0186744800000000, 0.0000000000000000, 0.0077064000000000 ] - [ -0.0052217900000000, 0.0055314400000000, 0.0096550200000000 ] - [ -0.0052217900000000, -0.0055314400000000, 0.0096550200000000 ] - [ -0.0071317300000000, 0.0000000000000000, -0.0037674300000000 ] - [ -0.0011009700000000, 0.0008873400000000, -0.0009966300000000 ] - [ -0.0011009700000000, -0.0008873400000000, -0.0009966300000000 ] - [ -0.0024502000000000, 0.0000000000000000, -0.0017447100000000 ] - [ -0.0011866500000000, 0.0002866400000000, -0.0015259000000000 ] - [ -0.0011866500000000, -0.0002866400000000, -0.0015259000000000 ] - [ -0.0077843800000000, 0.0000000000000000, -0.0137669700000000 ] - [ -0.0057862100000000, 0.0000840600000000, -0.0140765100000000 ] - [ -0.0057862100000000, -0.0000840600000000, -0.0140765100000000 ] - [ -0.0026865800000000, -0.0006355200000000, -0.0009016100000000 ] - [ -0.0026865800000000, 0.0006355200000000, -0.0009016100000000 ] - [ -0.0018604500000000, 0.0000000000000000, -0.0006844000000000 ] - [ -0.0008007500000000, -0.0000926800000000, 0.0003966600000000 ] - [ -0.0008007500000000, 0.0000926800000000, 0.0003966600000000 ] - [ 0.0001308100000000, 0.0000000000000000, 0.0010642100000000 ] - [ -0.0094123500000000, 0.0002431800000000, 0.0079607600000000 ] - [ -0.0094123500000000, -0.0002431800000000, 0.0079607600000000 ] - [ -0.0082349900000000, 0.0000000000000000, 0.0079560200000000 ] - [ -0.1370888600000000, 0.0000000000000000, 0.0087448800000000 ] - [ -0.0100469200000000, 0.0074979600000000, 0.0128411000000000 ] - [ -0.0100469200000000, -0.0074979600000000, 0.0128411000000000 ] - [ 0.0116781400000000, 0.0199308700000000, 0.0046925400000000 ] - [ 0.0116781400000000, -0.0199308700000000, 0.0046925400000000 ] - [ 0.0126259400000000, 0.0000000000000000, -0.0019362300000000 ] - [ -0.0065214800000000, 0.0001776800000000, 0.0121778900000000 ] - [ -0.0065214800000000, -0.0001776800000000, 0.0121778900000000 ] - [ -0.0070210700000000, 0.0000000000000000, 0.0121332900000000 ] - [ 0.0169968400000000, 0.0000000000000000, -0.0006450100000000 ] - [ 0.0157266700000000, 0.0001634300000000, -0.0006950200000000 ] - [ 0.0157266700000000, -0.0001634300000000, -0.0006950200000000 ] - [ 0.0004885300000000, 0.0001336000000000, 0.0004694500000000 ] - [ 0.0004885300000000, -0.0001336000000000, 0.0004694500000000 ] - [ 0.0002229200000000, 0.0000000000000000, 0.0003259300000000 ] - [ 0.0012683900000000, -0.0071195000000000, 0.0078504000000000 ] - [ 0.0012683900000000, 0.0071195000000000, 0.0078504000000000 ] - [ -0.0001117700000000, 0.0000000000000000, 0.0006423200000000 ] - [ 0.0044355300000000, -0.0071208200000000, -0.0072735200000000 ] - [ 0.0044355300000000, 0.0071208200000000, -0.0072735200000000 ] - [ -0.0011427800000000, 0.0000000000000000, 0.0004987900000000 ] - [ -0.0021487100000000, 0.0000000000000000, -0.0030590500000000 ] - [ -0.0002436300000000, 0.0015114000000000, -0.0016243800000000 ] - [ -0.0002436300000000, -0.0015114000000000, -0.0016243800000000 ] - [ -0.0045879300000000, 0.0000000000000000, 0.0019316300000000 ] - [ -0.0010804100000000, 0.0005633900000000, 0.0006609100000000 ] - [ -0.0010804100000000, -0.0005633900000000, 0.0006609100000000 ] - [ -0.0017827300000000, 0.0011407500000000, 0.0015628700000000 ] - [ -0.0017827300000000, -0.0011407500000000, 0.0015628700000000 ] - [ -0.0005699800000000, 0.0000000000000000, 0.0019516500000000 ] - [ -0.0018979300000000, 0.0087011900000000, -0.0073488200000000 ] - [ -0.0018979300000000, -0.0087011900000000, -0.0073488200000000 ] - [ 0.0010515600000000, 0.0000000000000000, -0.0040279900000000 ] - [ -0.0034146900000000, 0.0000000000000000, 0.0025756400000000 ] - [ -0.0000253700000000, -0.0006800000000000, -0.0006902400000000 ] - [ -0.0000253700000000, 0.0006800000000000, -0.0006902400000000 ] - [ 0.0020338400000000, 0.0000000000000000, -0.0152602400000000 ] - [ -0.0007767800000000, -0.0005963900000000, 0.0001967700000000 ] - [ -0.0007767800000000, 0.0005963900000000, 0.0001967700000000 ] - [ 0.0287286300000000, 0.0000000000000000, -0.0078233400000000 ] - [ -0.0001211400000000, -0.0005770600000000, -0.0030284400000000 ] - [ -0.0001211400000000, 0.0005770600000000, -0.0030284400000000 ] - [ 0.0025347900000000, -0.0002936100000000, 0.0008124500000000 ] - [ 0.0025347900000000, 0.0002936100000000, 0.0008124500000000 ] - [ 0.0013826000000000, 0.0000000000000000, 0.0008836900000000 ] - [ 0.0013572100000000, 0.0000000000000000, 0.0018230000000000 ] - [ 0.0005510700000000, -0.0003417400000000, 0.0007698800000000 ] - [ 0.0005510700000000, 0.0003417400000000, 0.0007698800000000 ] - [ 0.0019353600000000, 0.0000000000000000, 0.0002097500000000 ] - [ 0.0007331600000000, -0.0003139800000000, 0.0004159000000000 ] - [ 0.0007331600000000, 0.0003139800000000, 0.0004159000000000 ] - [ 0.0019323200000000, 0.0000000000000000, -0.0014702300000000 ] - [ -0.0000445500000000, -0.0003354200000000, 0.0000790400000000 ] - [ -0.0000445500000000, 0.0003354200000000, 0.0000790400000000 ] - [ 0.0012849800000000, 0.0013748600000000, -0.0000468400000000 ] - [ 0.0012849800000000, -0.0013748600000000, -0.0000468400000000 ] - [ 0.0007590700000000, 0.0000000000000000, -0.0003173800000000 ] - [ 0.0008767500000000, 0.0004596700000000, 0.0005459600000000 ] - [ 0.0008767500000000, -0.0004596700000000, 0.0005459600000000 ] - [ 0.0006139100000000, 0.0000000000000000, 0.0004404200000000 ] - [ 0.0016371700000000, 0.0000000000000000, 0.0028580300000000 ] - [ 0.0005052100000000, -0.0002269300000000, 0.0021073000000000 ] - [ 0.0005052100000000, 0.0002269300000000, 0.0021073000000000 ] - [ 0.0028385000000000, 0.0000000000000000, -0.0041933600000000 ] - [ 0.0023283600000000, 0.0000513900000000, -0.0042866100000000 ] - [ 0.0023283600000000, -0.0000513900000000, -0.0042866100000000 ] - [ 0.0023684300000000, 0.0000272400000000, -0.0020758500000000 ] - [ 0.0023684300000000, -0.0000272400000000, -0.0020758500000000 ] - [ 0.0019519600000000, 0.0000000000000000, -0.0018345800000000 ] - [ 0.0007368000000000, 0.0000514200000000, 0.0005954900000000 ] - [ 0.0007368000000000, -0.0000514200000000, 0.0005954900000000 ] - [ 0.0004219400000000, 0.0000000000000000, 0.0002788100000000 ] - [ 0.0029937600000000, -0.0008615900000000, -0.0017214300000000 ] - [ 0.0029937600000000, 0.0008615900000000, -0.0017214300000000 ] - [ 0.0017293900000000, 0.0000000000000000, -0.0021640600000000 ] - [ 0.0160786400000000, 0.0000000000000000, 0.0076342200000000 ] - [ 0.0006412600000000, -0.0006586100000000, 0.0005684000000000 ] - [ 0.0006412600000000, 0.0006586100000000, 0.0005684000000000 ]- atom: 49 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0083691600000000, 0.0000000000000000, 0.0001228700000000 ] - [ 0.0006394700000000, 0.0015142000000000, 0.0000752500000000 ] - [ 0.0006394700000000, -0.0015142000000000, 0.0000752500000000 ] - [ 0.0009950600000000, 0.0020289800000000, 0.0009835700000000 ] - [ 0.0009950600000000, -0.0020289800000000, 0.0009835700000000 ] - [ 0.0004080800000000, 0.0000000000000000, 0.0006349100000000 ] - [ 0.0016647100000000, 0.0027963600000000, 0.0003641300000000 ] - [ 0.0016647100000000, -0.0027963600000000, 0.0003641300000000 ] - [ -0.0004064700000000, 0.0000000000000000, 0.0000086000000000 ] - [ 0.0018095500000000, 0.0000000000000000, 0.0007785300000000 ] - [ 0.0015102900000000, 0.0002552600000000, 0.0007564100000000 ] - [ 0.0015102900000000, -0.0002552600000000, 0.0007564100000000 ] - [ 0.0014665000000000, -0.0002685700000000, -0.0067984800000000 ] - [ 0.0014665000000000, 0.0002685700000000, -0.0067984800000000 ] - [ -0.0006068700000000, 0.0000000000000000, -0.0010502400000000 ] - [ -0.0055599200000000, 0.0001201000000000, 0.0034552600000000 ] - [ -0.0055599200000000, -0.0001201000000000, 0.0034552600000000 ] - [ -0.0010651300000000, 0.0000000000000000, -0.0009457900000000 ] - [ -0.0265138800000000, -0.0090784500000000, -0.0160030200000000 ] - [ -0.0265138800000000, 0.0090784500000000, -0.0160030200000000 ] - [ -0.0063479300000000, 0.0000000000000000, -0.0152175700000000 ] - [ -0.0122512200000000, 0.0000000000000000, -0.0032585400000000 ] - [ -0.0033201500000000, -0.0004013500000000, -0.0004993700000000 ] - [ -0.0033201500000000, 0.0004013500000000, -0.0004993700000000 ] - [ -0.0300419000000000, 0.0000000000000000, -0.0007442000000000 ] - [ -0.0011800500000000, -0.0031304700000000, 0.0029695600000000 ] - [ -0.0011800500000000, 0.0031304700000000, 0.0029695600000000 ] - [ -0.0352707900000000, 0.0000000000000000, 0.0067174600000000 ] - [ -0.0096815900000000, -0.0055289500000000, 0.0063925800000000 ] - [ -0.0096815900000000, 0.0055289500000000, 0.0063925800000000 ] - [ 0.0059866600000000, 0.0000000000000000, 0.0017961000000000 ] - [ -0.0001209600000000, -0.0008986700000000, -0.0010086000000000 ] - [ -0.0001209600000000, 0.0008986700000000, -0.0010086000000000 ] - [ 0.0012997800000000, 0.0000000000000000, -0.0006504500000000 ] - [ 0.0000191300000000, -0.0002915500000000, -0.0008712400000000 ] - [ 0.0000191300000000, 0.0002915500000000, -0.0008712400000000 ] - [ -0.0014455700000000, 0.0000000000000000, -0.0144983700000000 ] - [ -0.0034576400000000, -0.0000886200000000, -0.0141782500000000 ] - [ -0.0034576400000000, 0.0000886200000000, -0.0141782500000000 ] - [ 0.0010117600000000, 0.0006433000000000, -0.0002835400000000 ] - [ 0.0010117600000000, -0.0006433000000000, -0.0002835400000000 ] - [ 0.0001815100000000, 0.0000000000000000, -0.0005027300000000 ] - [ 0.0025336200000000, 0.0000974200000000, 0.0026946800000000 ] - [ 0.0025336200000000, -0.0000974200000000, 0.0026946800000000 ] - [ 0.0016074500000000, 0.0000000000000000, 0.0020299100000000 ] - [ -0.0054390200000000, -0.0002345400000000, 0.0081275000000000 ] - [ -0.0054390200000000, 0.0002345400000000, 0.0081275000000000 ] - [ -0.0066051000000000, 0.0000000000000000, 0.0081340200000000 ] - [ 0.1246644900000000, 0.0000000000000000, 0.0157776700000000 ] - [ -0.0048225500000000, -0.0076488800000000, 0.0112083200000000 ] - [ -0.0048225500000000, 0.0076488800000000, 0.0112083200000000 ] - [ 0.0185464100000000, -0.0200204800000000, -0.0064425700000000 ] - [ 0.0185464100000000, 0.0200204800000000, -0.0064425700000000 ] - [ 0.0174755000000000, 0.0000000000000000, 0.0001405000000000 ] - [ -0.0084007800000000, -0.0001793600000000, 0.0119194100000000 ] - [ -0.0084007800000000, 0.0001793600000000, 0.0119194100000000 ] - [ -0.0079030600000000, 0.0000000000000000, 0.0119614000000000 ] - [ 0.0130949600000000, 0.0000000000000000, -0.0011684600000000 ] - [ 0.0143556200000000, -0.0001520400000000, -0.0011184200000000 ] - [ 0.0143556200000000, 0.0001520400000000, -0.0011184200000000 ] - [ -0.0001584200000000, -0.0001355900000000, 0.0004480800000000 ] - [ -0.0001584200000000, 0.0001355900000000, 0.0004480800000000 ] - [ 0.0001057100000000, 0.0000000000000000, 0.0005907300000000 ] - [ -0.0007441200000000, 0.0070822500000000, -0.0068976900000000 ] - [ -0.0007441200000000, -0.0070822500000000, -0.0068976900000000 ] - [ 0.0006210500000000, 0.0000000000000000, 0.0002776300000000 ] - [ -0.0061218100000000, 0.0070851700000000, 0.0080623800000000 ] - [ -0.0061218100000000, -0.0070851700000000, 0.0080623800000000 ] - [ -0.0005442800000000, 0.0000000000000000, 0.0003128400000000 ] - [ 0.0029380800000000, 0.0000000000000000, 0.0020155300000000 ] - [ 0.0010300500000000, -0.0015021600000000, 0.0005712600000000 ] - [ 0.0010300500000000, 0.0015021600000000, 0.0005712600000000 ] - [ 0.0050621500000000, 0.0000000000000000, -0.0012501100000000 ] - [ 0.0015304100000000, -0.0005590500000000, 0.0000277900000000 ] - [ 0.0015304100000000, 0.0005590500000000, 0.0000277900000000 ] - [ 0.0020172800000000, -0.0011559800000000, 0.0024042400000000 ] - [ 0.0020172800000000, 0.0011559800000000, 0.0024042400000000 ] - [ 0.0008002600000000, 0.0000000000000000, 0.0020161200000000 ] - [ 0.0058367500000000, -0.0086724900000000, -0.0015900900000000 ] - [ 0.0058367500000000, 0.0086724900000000, -0.0015900900000000 ] - [ 0.0028345400000000, 0.0000000000000000, -0.0048662500000000 ] - [ 0.0062812000000000, 0.0000000000000000, -0.0058605900000000 ] - [ 0.0028291900000000, 0.0006834300000000, -0.0025185600000000 ] - [ 0.0028291900000000, -0.0006834300000000, -0.0025185600000000 ] - [ -0.0021530400000000, 0.0000000000000000, 0.0155194600000000 ] - [ 0.0007199200000000, 0.0005952300000000, -0.0000337200000000 ] - [ 0.0007199200000000, -0.0005952300000000, -0.0000337200000000 ] - [ -0.0276473900000000, 0.0000000000000000, 0.0030535600000000 ] - [ 0.0019150400000000, 0.0005860800000000, -0.0018820000000000 ] - [ 0.0019150400000000, -0.0005860800000000, -0.0018820000000000 ] - [ -0.0010083900000000, 0.0002887300000000, 0.0006674200000000 ] - [ -0.0010083900000000, -0.0002887300000000, 0.0006674200000000 ] - [ 0.0001446400000000, 0.0000000000000000, 0.0005993500000000 ] - [ -0.0010239000000000, 0.0000000000000000, -0.0009122400000000 ] - [ -0.0002113100000000, 0.0003453700000000, 0.0001543400000000 ] - [ -0.0002113100000000, -0.0003453700000000, 0.0001543400000000 ] - [ -0.0014366400000000, 0.0000000000000000, 0.0007212500000000 ] - [ -0.0002183100000000, 0.0003187300000000, 0.0005109900000000 ] - [ -0.0002183100000000, -0.0003187300000000, 0.0005109900000000 ] - [ -0.0036251100000000, 0.0000000000000000, 0.0022818600000000 ] - [ -0.0016208700000000, 0.0003406700000000, 0.0007101900000000 ] - [ -0.0016208700000000, -0.0003406700000000, 0.0007101900000000 ] - [ -0.0004971100000000, -0.0013919700000000, -0.0010089700000000 ] - [ -0.0004971100000000, 0.0013919700000000, -0.0010089700000000 ] - [ 0.0000343400000000, 0.0000000000000000, -0.0007351700000000 ] - [ -0.0004243100000000, -0.0004662500000000, 0.0001486000000000 ] - [ -0.0004243100000000, 0.0004662500000000, 0.0001486000000000 ] - [ -0.0001605700000000, 0.0000000000000000, 0.0002542800000000 ] - [ -0.0014166300000000, 0.0000000000000000, 0.0011067800000000 ] - [ -0.0002726900000000, 0.0002308600000000, 0.0018645100000000 ] - [ -0.0002726900000000, -0.0002308600000000, 0.0018645100000000 ] - [ 0.0010399800000000, 0.0000000000000000, -0.0046837200000000 ] - [ 0.0015541200000000, -0.0000480000000000, -0.0045893900000000 ] - [ 0.0015541200000000, 0.0000480000000000, -0.0045893900000000 ] - [ 0.0004349900000000, -0.0000290200000000, -0.0011436500000000 ] - [ 0.0004349900000000, 0.0000290200000000, -0.0011436500000000 ] - [ 0.0008496700000000, 0.0000000000000000, -0.0013804400000000 ] - [ -0.0008022000000000, -0.0000532500000000, -0.0004160000000000 ] - [ -0.0008022000000000, 0.0000532500000000, -0.0004160000000000 ] - [ -0.0004863900000000, 0.0000000000000000, -0.0000990300000000 ] - [ -0.0012186100000000, 0.0008525300000000, -0.0031943300000000 ] - [ -0.0012186100000000, -0.0008525300000000, -0.0031943300000000 ] - [ 0.0000395900000000, 0.0000000000000000, -0.0027576900000000 ] - [ -0.0146893100000000, 0.0000000000000000, -0.0062083400000000 ] - [ 0.0009238200000000, 0.0006593800000000, 0.0009307300000000 ] - [ 0.0009238200000000, -0.0006593800000000, 0.0009307300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003487100000000, 0.0062025900000000, 0.0000771300000000 ] - [ -0.0024592300000000, -0.0021770800000000, -0.0000650100000000 ] - [ 0.0016484800000000, -0.0021816300000000, 0.0002316300000000 ] - [ -0.0004288100000000, 0.0010057000000000, -0.0007492000000000 ] - [ 0.0018534100000000, 0.0010661600000000, 0.0020593400000000 ] - [ 0.0007238100000000, -0.0020087100000000, 0.0006496300000000 ] - [ -0.0022322800000000, 0.0008079500000000, 0.0002374900000000 ] - [ 0.0014324700000000, 0.0008645000000000, -0.0000720600000000 ] - [ -0.0003822300000000, -0.0017241900000000, 0.0000878600000000 ] - [ 0.0007155100000000, 0.0015807300000000, 0.0006475300000000 ] - [ -0.0000207300000000, -0.0008022600000000, 0.0004864300000000 ] - [ 0.0014434200000000, -0.0008086700000000, 0.0008049300000000 ] - [ 0.0049160800000000, 0.0023335700000000, -0.0094420500000000 ] - [ -0.0061687600000000, 0.0023709800000000, 0.0075524300000000 ] - [ -0.0006190400000000, -0.0049443200000000, -0.0009845200000000 ] - [ -0.0006189400000000, 0.0023687400000000, 0.0062004100000000 ] - [ -0.0005082200000000, 0.0024798500000000, -0.0085826100000000 ] - [ -0.0005852400000000, -0.0044576700000000, -0.0012071800000000 ] - [ -0.0128383700000000, 0.0312430600000000, -0.0084103000000000 ] - [ 0.0043641700000000, 0.0358440700000000, -0.0203431700000000 ] - [ -0.0046226900000000, -0.0215626600000000, -0.0141101600000000 ] - [ -0.0007410100000000, 0.0044122400000000, -0.0005564900000000 ] - [ -0.0025606900000000, -0.0021440700000000, -0.0006350200000000 ] - [ 0.0008757000000000, -0.0021828900000000, -0.0005380900000000 ] - [ 0.0008206700000000, 0.0209965200000000, 0.0018199900000000 ] - [ 0.0048725000000000, -0.0081137700000000, -0.0047706500000000 ] - [ -0.0030964500000000, -0.0082004600000000, 0.0077747500000000 ] - [ -0.0075403900000000, 0.0483700800000000, 0.0078712400000000 ] - [ -0.0008841400000000, -0.0134352200000000, 0.0146028000000000 ] - [ -0.0138956000000000, -0.0134571900000000, 0.0015629600000000 ] - [ -0.0006474000000000, 0.0010776200000000, -0.0010193500000000 ] - [ 0.0016537300000000, -0.0005931900000000, -0.0000646800000000 ] - [ -0.0028314800000000, -0.0006133300000000, -0.0019202600000000 ] - [ -0.0005967500000000, 0.0005690800000000, -0.0011984600000000 ] - [ -0.0001016500000000, -0.0002789900000000, -0.0010731800000000 ] - [ -0.0010625200000000, -0.0002883000000000, -0.0013204300000000 ] - [ -0.0046412000000000, 0.0006872300000000, -0.0141266800000000 ] - [ -0.0041834600000000, -0.0003494000000000, -0.0142856000000000 ] - [ -0.0050646200000000, -0.0003577300000000, -0.0139725800000000 ] - [ -0.0006977500000000, 0.0003435000000000, -0.0006968900000000 ] - [ -0.0009968800000000, 0.0003601800000000, -0.0004893600000000 ] - [ -0.0008427200000000, -0.0007313400000000, -0.0005913900000000 ] - [ 0.0014207100000000, 0.0002674300000000, 0.0016779800000000 ] - [ 0.0003040700000000, 0.0002775100000000, 0.0014083200000000 ] - [ 0.0008590100000000, -0.0005449600000000, 0.0015431800000000 ] - [ -0.0057313300000000, 0.0004715500000000, 0.0087826900000000 ] - [ -0.0091410700000000, 0.0004837100000000, 0.0072917400000000 ] - [ -0.0074347900000000, -0.0009771800000000, 0.0080389300000000 ] - [ -0.0080415100000000, -0.2409405300000000, 0.0126882400000000 ] - [ -0.0151094300000000, 0.0370541700000000, 0.0160590500000000 ] - [ 0.0000613500000000, 0.0366414500000000, 0.0081076700000000 ] - [ 0.0396946800000000, 0.0103856400000000, 0.0188387500000000 ] - [ -0.0100405900000000, 0.0103235000000000, -0.0210029800000000 ] - [ 0.0150148300000000, 0.0146997600000000, -0.0009335000000000 ] - [ -0.0076345100000000, -0.0002395100000000, 0.0119871900000000 ] - [ -0.0072775500000000, -0.0002510700000000, 0.0121136500000000 ] - [ -0.0074586300000000, 0.0005127200000000, 0.0120482600000000 ] - [ 0.0150487200000000, -0.0009595400000000, -0.0009016700000000 ] - [ 0.0152498200000000, 0.0004768200000000, -0.0008362800000000 ] - [ 0.0148416800000000, 0.0004787900000000, -0.0009733900000000 ] - [ -0.0014663700000000, -0.0005868600000000, -0.0007389800000000 ] - [ 0.0017998000000000, -0.0006000300000000, 0.0016333600000000 ] - [ 0.0001734100000000, 0.0010728000000000, 0.0004606100000000 ] - [ -0.0042410800000000, 0.0046013600000000, -0.0071510500000000 ] - [ 0.0047982800000000, 0.0045940800000000, 0.0081433700000000 ] - [ 0.0002624400000000, 0.0019176500000000, 0.0004733800000000 ] - [ -0.0152932800000000, 0.0044893800000000, 0.0141730400000000 ] - [ 0.0138406400000000, 0.0044494400000000, -0.0135812500000000 ] - [ -0.0008084400000000, 0.0025067100000000, 0.0003744400000000 ] - [ 0.0003706900000000, -0.0066992200000000, -0.0005522400000000 ] - [ 0.0010076900000000, 0.0034308500000000, -0.0011651800000000 ] - [ -0.0002143700000000, 0.0034336600000000, 0.0000985600000000 ] - [ 0.0001901500000000, -0.0057111000000000, 0.0002833500000000 ] - [ 0.0008064700000000, 0.0029220700000000, 0.0013175200000000 ] - [ -0.0003456800000000, 0.0029488800000000, -0.0006168900000000 ] - [ 0.0006015300000000, -0.0015437300000000, 0.0017074800000000 ] - [ -0.0003882400000000, -0.0016105600000000, 0.0022505400000000 ] - [ 0.0001136900000000, 0.0034890900000000, 0.0019847900000000 ] - [ 0.0090054900000000, 0.0123030000000000, -0.0192772700000000 ] - [ -0.0052132600000000, 0.0122644500000000, 0.0106104700000000 ] - [ 0.0019318200000000, 0.0085750900000000, -0.0044230100000000 ] - [ 0.0013928400000000, -0.0031746800000000, -0.0015528200000000 ] - [ 0.0021171400000000, 0.0014452600000000, -0.0031313100000000 ] - [ 0.0006971100000000, 0.0014592000000000, -0.0001055000000000 ] - [ -0.0000146100000000, 0.0003865600000000, -0.0000876300000000 ] - [ -0.0005586800000000, 0.0016865300000000, 0.0026268800000000 ] - [ 0.0004864800000000, 0.0016984100000000, -0.0024264500000000 ] - [ 0.0010464000000000, -0.0060158700000000, -0.0024512700000000 ] - [ -0.0013456200000000, 0.0010907100000000, -0.0028331400000000 ] - [ 0.0030871700000000, 0.0011071000000000, -0.0020801600000000 ] - [ -0.0022399500000000, -0.0003579100000000, 0.0000140300000000 ] - [ 0.0038070100000000, -0.0003659700000000, 0.0014785000000000 ] - [ 0.0007843900000000, 0.0007411000000000, 0.0007480300000000 ] - [ 0.0001757500000000, -0.0006504300000000, 0.0004693500000000 ] - [ -0.0002154700000000, 0.0003041200000000, 0.0001231500000000 ] - [ 0.0005509400000000, 0.0003131600000000, 0.0007952300000000 ] - [ 0.0002682400000000, -0.0004667400000000, 0.0004606000000000 ] - [ -0.0000410200000000, 0.0002290600000000, 0.0005328500000000 ] - [ 0.0005565100000000, 0.0002362300000000, 0.0003930300000000 ] - [ -0.0008179300000000, -0.0004304800000000, 0.0003858300000000 ] - [ -0.0013848800000000, 0.0001601400000000, 0.0008745800000000 ] - [ -0.0002837700000000, 0.0001680900000000, -0.0000746700000000 ] - [ 0.0006039500000000, -0.0006505800000000, -0.0004519800000000 ] - [ 0.0001932600000000, -0.0006816900000000, -0.0005988100000000 ] - [ 0.0003940300000000, 0.0014530700000000, -0.0005276000000000 ] - [ 0.0001442200000000, -0.0002659200000000, 0.0003614300000000 ] - [ 0.0003145400000000, -0.0002783200000000, 0.0003339000000000 ] - [ 0.0002289400000000, 0.0005460200000000, 0.0003471300000000 ] - [ 0.0001269800000000, -0.0004995500000000, 0.0019927900000000 ] - [ -0.0001737100000000, 0.0002904500000000, 0.0017809900000000 ] - [ 0.0004044000000000, 0.0002980100000000, 0.0021866000000000 ] - [ 0.0019460800000000, -0.0004902100000000, -0.0044375400000000 ] - [ 0.0018498600000000, 0.0002460900000000, -0.0044573900000000 ] - [ 0.0020340000000000, 0.0002523000000000, -0.0044178600000000 ] - [ 0.0011274500000000, -0.0001455400000000, -0.0015294500000000 ] - [ 0.0016896300000000, -0.0001491400000000, -0.0016935200000000 ] - [ 0.0014051300000000, 0.0002963100000000, -0.0016085900000000 ] - [ -0.0002739000000000, -0.0001530400000000, 0.0000738400000000 ] - [ 0.0002180600000000, -0.0001569200000000, 0.0001064900000000 ] - [ -0.0000283600000000, 0.0003134200000000, 0.0000893900000000 ] - [ 0.0003106700000000, -0.0003958900000000, -0.0026533000000000 ] - [ 0.0014675600000000, -0.0004067400000000, -0.0022605400000000 ] - [ 0.0008942800000000, 0.0007461800000000, -0.0024577200000000 ] - [ 0.0008999000000000, -0.0008563900000000, 0.0008144700000000 ] - [ -0.0026445200000000, 0.0015719500000000, -0.0010204100000000 ] - [ 0.0041406600000000, 0.0015739900000000, 0.0024845200000000 ]- atom: 49 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0006292400000000, 0.0000000000000000, 0.0023193600000000 ] - [ -0.0002803200000000, 0.0000220700000000, 0.0006774900000000 ] - [ -0.0002803200000000, -0.0000220700000000, 0.0006774900000000 ] - [ 0.0018664100000000, 0.0007602700000000, -0.0018569900000000 ] - [ 0.0018664100000000, -0.0007602700000000, -0.0018569900000000 ] - [ 0.0009720000000000, 0.0000000000000000, 0.0000555500000000 ] - [ 0.0007375200000000, 0.0013167800000000, 0.0017509600000000 ] - [ 0.0007375200000000, -0.0013167800000000, 0.0017509600000000 ] - [ -0.0004340600000000, 0.0000000000000000, 0.0004328700000000 ] - [ -0.0000529600000000, 0.0000000000000000, 0.0001508600000000 ] - [ 0.0003522200000000, -0.0001898100000000, 0.0004064000000000 ] - [ 0.0003522200000000, 0.0001898100000000, 0.0004064000000000 ] - [ 0.0014532200000000, 0.0004864900000000, -0.0065898900000000 ] - [ 0.0014532200000000, -0.0004864900000000, -0.0065898900000000 ] - [ -0.0003344100000000, 0.0000000000000000, -0.0018708400000000 ] - [ -0.0053148300000000, 0.0048834500000000, -0.0045042700000000 ] - [ -0.0053148300000000, -0.0048834500000000, -0.0045042700000000 ] - [ -0.0015484300000000, 0.0000000000000000, -0.0008246300000000 ] - [ -0.0035546300000000, 0.0024200000000000, 0.0083635200000000 ] - [ -0.0035546300000000, -0.0024200000000000, 0.0083635200000000 ] - [ -0.0020530800000000, 0.0000000000000000, -0.0124002700000000 ] - [ -0.0032348800000000, 0.0000000000000000, -0.0187835800000000 ] - [ -0.0003576500000000, -0.0011711200000000, -0.0030583100000000 ] - [ -0.0003576500000000, 0.0011711200000000, -0.0030583100000000 ] - [ -0.0078703700000000, 0.0000000000000000, 0.0064612300000000 ] - [ 0.0010249600000000, -0.0087663600000000, 0.0055951600000000 ] - [ 0.0010249600000000, 0.0087663600000000, 0.0055951600000000 ] - [ -0.0166269500000000, 0.0000000000000000, 0.0279606000000000 ] - [ -0.0089989100000000, 0.0051615600000000, 0.0070992400000000 ] - [ -0.0089989100000000, -0.0051615600000000, 0.0070992400000000 ] - [ -0.0039661500000000, 0.0000000000000000, -0.0030326500000000 ] - [ -0.0012695200000000, 0.0003340700000000, -0.0012171700000000 ] - [ -0.0012695200000000, -0.0003340700000000, -0.0012171700000000 ] - [ -0.0000832500000000, 0.0000000000000000, -0.0020856400000000 ] - [ -0.0004819900000000, -0.0000553600000000, -0.0014398700000000 ] - [ -0.0004819900000000, 0.0000553600000000, -0.0014398700000000 ] - [ -0.0048717000000000, 0.0000000000000000, -0.0134728400000000 ] - [ -0.0046585500000000, -0.0000063100000000, -0.0139943800000000 ] - [ -0.0046585500000000, 0.0000063100000000, -0.0139943800000000 ] - [ -0.0013697600000000, -0.0002629300000000, -0.0009445300000000 ] - [ -0.0013697600000000, 0.0002629300000000, -0.0009445300000000 ] - [ -0.0011733100000000, 0.0000000000000000, -0.0007301900000000 ] - [ 0.0008460200000000, 0.0000025000000000, 0.0015846700000000 ] - [ 0.0008460200000000, -0.0000025000000000, 0.0015846700000000 ] - [ 0.0008495400000000, 0.0000000000000000, 0.0015679500000000 ] - [ -0.0074238200000000, -0.0000547200000000, 0.0081028600000000 ] - [ -0.0074238200000000, 0.0000547200000000, 0.0081028600000000 ] - [ -0.0074928200000000, 0.0000000000000000, 0.0079944200000000 ] - [ 0.0102857000000000, 0.0000000000000000, -0.1129644000000000 ] - [ -0.0062163500000000, -0.0051347200000000, 0.0079014200000000 ] - [ -0.0062163500000000, 0.0051347200000000, 0.0079014200000000 ] - [ 0.0244850200000000, 0.0159808400000000, 0.0020703700000000 ] - [ 0.0244850200000000, -0.0159808400000000, 0.0020703700000000 ] - [ 0.0145088400000000, 0.0000000000000000, -0.0001618100000000 ] - [ -0.0074725500000000, 0.0000370300000000, 0.0119896500000000 ] - [ -0.0074725500000000, -0.0000370300000000, 0.0119896500000000 ] - [ -0.0074421700000000, 0.0000000000000000, 0.0120352100000000 ] - [ 0.0150757000000000, 0.0000000000000000, -0.0008706500000000 ] - [ 0.0150647200000000, -0.0000192300000000, -0.0008839500000000 ] - [ 0.0150647200000000, 0.0000192300000000, -0.0008839500000000 ] - [ 0.0014221700000000, -0.0004070200000000, 0.0030199300000000 ] - [ 0.0014221700000000, 0.0004070200000000, 0.0030199300000000 ] - [ 0.0003685600000000, 0.0000000000000000, 0.0010136000000000 ] - [ 0.0023821200000000, -0.0023827100000000, -0.0010543100000000 ] - [ 0.0023821200000000, 0.0023827100000000, -0.0010543100000000 ] - [ 0.0003027800000000, 0.0000000000000000, -0.0006460500000000 ] - [ -0.0063049300000000, 0.0053803700000000, 0.0047419900000000 ] - [ -0.0063049300000000, -0.0053803700000000, 0.0047419900000000 ] - [ -0.0015060900000000, 0.0000000000000000, 0.0009853600000000 ] - [ 0.0016542100000000, 0.0000000000000000, 0.0022457800000000 ] - [ 0.0005288000000000, -0.0003692300000000, 0.0003955600000000 ] - [ 0.0005288000000000, 0.0003692300000000, 0.0003955600000000 ] - [ 0.0042274500000000, 0.0000000000000000, 0.0124826200000000 ] - [ 0.0001843300000000, 0.0020773900000000, 0.0009174100000000 ] - [ 0.0001843300000000, -0.0020773900000000, 0.0009174100000000 ] - [ 0.0006589800000000, -0.0017397800000000, 0.0040638900000000 ] - [ 0.0006589800000000, 0.0017397800000000, 0.0040638900000000 ] - [ 0.0003347000000000, 0.0000000000000000, 0.0024774700000000 ] - [ -0.0008366000000000, -0.0246196800000000, 0.0027109700000000 ] - [ -0.0008366000000000, 0.0246196800000000, 0.0027109700000000 ] - [ 0.0031033600000000, 0.0000000000000000, -0.0054972400000000 ] - [ -0.0025970900000000, 0.0000000000000000, 0.0155907200000000 ] - [ 0.0002523100000000, -0.0000560300000000, 0.0000981600000000 ] - [ 0.0002523100000000, 0.0000560300000000, 0.0000981600000000 ] - [ -0.0025760100000000, 0.0000000000000000, 0.0314901800000000 ] - [ -0.0001558800000000, 0.0012545000000000, 0.0010922700000000 ] - [ -0.0001558800000000, -0.0012545000000000, 0.0010922700000000 ] - [ -0.0165560500000000, 0.0000000000000000, -0.0167158900000000 ] - [ 0.0004100400000000, 0.0003274800000000, -0.0045326500000000 ] - [ 0.0004100400000000, -0.0003274800000000, -0.0045326500000000 ] - [ 0.0005459100000000, -0.0000958800000000, 0.0011068100000000 ] - [ 0.0005459100000000, 0.0000958800000000, 0.0011068100000000 ] - [ 0.0007718300000000, 0.0000000000000000, 0.0008358700000000 ] - [ -0.0003510300000000, 0.0000000000000000, 0.0015964200000000 ] - [ 0.0000514500000000, 0.0000446900000000, 0.0006995100000000 ] - [ 0.0000514500000000, -0.0000446900000000, 0.0006995100000000 ] - [ -0.0007888700000000, 0.0000000000000000, 0.0007620200000000 ] - [ 0.0000701000000000, 0.0001184800000000, 0.0005729800000000 ] - [ 0.0000701000000000, -0.0001184800000000, 0.0005729800000000 ] - [ -0.0000003800000000, 0.0000000000000000, -0.0008660000000000 ] - [ -0.0007213000000000, 0.0001129600000000, -0.0000774400000000 ] - [ -0.0007213000000000, -0.0001129600000000, -0.0000774400000000 ] - [ 0.0006694900000000, 0.0007097500000000, -0.0002784800000000 ] - [ 0.0006694900000000, -0.0007097500000000, -0.0002784800000000 ] - [ 0.0005887900000000, 0.0000000000000000, -0.0003762600000000 ] - [ 0.0001484600000000, -0.0000515600000000, 0.0004555100000000 ] - [ 0.0001484600000000, 0.0000515600000000, 0.0004555100000000 ] - [ 0.0002061700000000, 0.0000000000000000, 0.0003978600000000 ] - [ 0.0007239300000000, 0.0000000000000000, 0.0028367300000000 ] - [ 0.0002556400000000, -0.0000887800000000, 0.0021579400000000 ] - [ 0.0002556400000000, 0.0000887800000000, 0.0021579400000000 ] - [ 0.0018958800000000, 0.0000000000000000, -0.0044760900000000 ] - [ 0.0019350500000000, 0.0000023600000000, -0.0044487800000000 ] - [ 0.0019350500000000, -0.0000023600000000, -0.0044487800000000 ] - [ 0.0016044600000000, -0.0000000500000000, -0.0016260400000000 ] - [ 0.0016044600000000, 0.0000000500000000, -0.0016260400000000 ] - [ 0.0015703400000000, 0.0000000000000000, -0.0016140100000000 ] - [ 0.0002687600000000, 0.0000169400000000, 0.0002354600000000 ] - [ 0.0002687600000000, -0.0000169400000000, 0.0002354600000000 ] - [ 0.0001175400000000, 0.0000000000000000, 0.0001395800000000 ] - [ 0.0009195900000000, 0.0001151600000000, -0.0025595800000000 ] - [ 0.0009195900000000, -0.0001151600000000, -0.0025595800000000 ] - [ 0.0008706100000000, 0.0000000000000000, -0.0024566700000000 ] - [ 0.0132617800000000, 0.0000000000000000, 0.0079030400000000 ] - [ 0.0019003800000000, -0.0004769400000000, 0.0013117100000000 ] - [ 0.0019003800000000, 0.0004769400000000, 0.0013117100000000 ]- atom: 49 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0013481500000000, 0.0000000000000000, -0.0021404000000000 ] - [ -0.0004897400000000, -0.0000166900000000, -0.0005001400000000 ] - [ -0.0004897400000000, 0.0000166900000000, -0.0005001400000000 ] - [ -0.0004167200000000, -0.0007270500000000, 0.0031314000000000 ] - [ -0.0004167200000000, 0.0007270500000000, 0.0031314000000000 ] - [ 0.0004582400000000, 0.0000000000000000, 0.0012292900000000 ] - [ -0.0015023000000000, -0.0012890400000000, -0.0015658900000000 ] - [ -0.0015023000000000, 0.0012890400000000, -0.0015658900000000 ] - [ -0.0003547900000000, 0.0000000000000000, -0.0002552100000000 ] - [ 0.0014864300000000, 0.0000000000000000, 0.0011396000000000 ] - [ 0.0010853500000000, 0.0001885900000000, 0.0008853000000000 ] - [ 0.0010853500000000, -0.0001885900000000, 0.0008853000000000 ] - [ -0.0026372400000000, -0.0004717000000000, 0.0045213700000000 ] - [ -0.0026372400000000, 0.0004717000000000, 0.0045213700000000 ] - [ -0.0008594500000000, 0.0000000000000000, -0.0001431500000000 ] - [ 0.0040930800000000, -0.0048452000000000, 0.0021599100000000 ] - [ 0.0040930800000000, 0.0048452000000000, 0.0021599100000000 ] - [ 0.0003668000000000, 0.0000000000000000, -0.0015576000000000 ] - [ -0.0057697400000000, -0.0025531000000000, -0.0365287800000000 ] - [ -0.0057697400000000, 0.0025531000000000, -0.0365287800000000 ] - [ -0.0071877400000000, 0.0000000000000000, -0.0158827100000000 ] - [ 0.0013939900000000, 0.0000000000000000, 0.0174680700000000 ] - [ -0.0013199100000000, 0.0011487700000000, 0.0018567100000000 ] - [ -0.0013199100000000, -0.0011487700000000, 0.0018567100000000 ] - [ 0.0079049700000000, 0.0000000000000000, -0.0015634200000000 ] - [ 0.0006851100000000, 0.0087071100000000, -0.0024480000000000 ] - [ 0.0006851100000000, -0.0087071100000000, -0.0024480000000000 ] - [ 0.0008017700000000, 0.0000000000000000, -0.0122259500000000 ] - [ -0.0059178600000000, -0.0051808500000000, 0.0089610900000000 ] - [ -0.0059178600000000, 0.0051808500000000, 0.0089610900000000 ] - [ 0.0027924700000000, 0.0000000000000000, 0.0010392100000000 ] - [ 0.0000584100000000, -0.0003407900000000, -0.0007858000000000 ] - [ 0.0000584100000000, 0.0003407900000000, -0.0007858000000000 ] - [ -0.0010692900000000, 0.0000000000000000, -0.0003030900000000 ] - [ -0.0006796500000000, 0.0000518800000000, -0.0009533100000000 ] - [ -0.0006796500000000, -0.0000518800000000, -0.0009533100000000 ] - [ -0.0043591000000000, 0.0000000000000000, -0.0147857000000000 ] - [ -0.0045808300000000, 0.0000045200000000, -0.0142588800000000 ] - [ -0.0045808300000000, -0.0000045200000000, -0.0142588800000000 ] - [ -0.0003035500000000, 0.0002665500000000, -0.0002409800000000 ] - [ -0.0003035500000000, -0.0002665500000000, -0.0002409800000000 ] - [ -0.0005035400000000, 0.0000000000000000, -0.0004563400000000 ] - [ 0.0008909600000000, -0.0000020100000000, 0.0015126900000000 ] - [ 0.0008909600000000, 0.0000020100000000, 0.0015126900000000 ] - [ 0.0008850600000000, 0.0000000000000000, 0.0015276600000000 ] - [ -0.0074225000000000, 0.0000556000000000, 0.0079796700000000 ] - [ -0.0074225000000000, -0.0000556000000000, 0.0079796700000000 ] - [ -0.0073483300000000, 0.0000000000000000, 0.0080919400000000 ] - [ -0.0222649200000000, 0.0000000000000000, 0.1351785100000000 ] - [ -0.0086291100000000, 0.0049748300000000, 0.0161515800000000 ] - [ -0.0086291100000000, -0.0049748300000000, 0.0161515800000000 ] - [ 0.0056012700000000, -0.0161274700000000, -0.0037954000000000 ] - [ 0.0056012700000000, 0.0161274700000000, -0.0037954000000000 ] - [ 0.0156132100000000, 0.0000000000000000, -0.0016390000000000 ] - [ -0.0074507200000000, -0.0000352200000000, 0.0121078900000000 ] - [ -0.0074507200000000, 0.0000352200000000, 0.0121078900000000 ] - [ -0.0074821200000000, 0.0000000000000000, 0.0120587100000000 ] - [ 0.0150083500000000, 0.0000000000000000, -0.0009396900000000 ] - [ 0.0150167300000000, 0.0000276800000000, -0.0009293300000000 ] - [ 0.0150167300000000, -0.0000276800000000, -0.0009293300000000 ] - [ -0.0010821100000000, 0.0004001600000000, -0.0020893200000000 ] - [ -0.0010821100000000, -0.0004001600000000, -0.0020893200000000 ] - [ -0.0000334500000000, 0.0000000000000000, -0.0000896400000000 ] - [ -0.0018675900000000, 0.0024034500000000, 0.0019125600000000 ] - [ -0.0018675900000000, -0.0024034500000000, 0.0019125600000000 ] - [ 0.0002130300000000, 0.0000000000000000, 0.0015583000000000 ] - [ 0.0045977600000000, -0.0053915200000000, -0.0038896000000000 ] - [ 0.0045977600000000, 0.0053915200000000, -0.0038896000000000 ] - [ -0.0001750100000000, 0.0000000000000000, -0.0001747800000000 ] - [ -0.0008218600000000, 0.0000000000000000, -0.0032448000000000 ] - [ 0.0002647700000000, 0.0003710900000000, -0.0014381400000000 ] - [ 0.0002647700000000, -0.0003710900000000, -0.0014381400000000 ] - [ -0.0036661000000000, 0.0000000000000000, -0.0116159300000000 ] - [ 0.0002778800000000, -0.0020653800000000, -0.0002254600000000 ] - [ 0.0002778800000000, 0.0020653800000000, -0.0002254600000000 ] - [ -0.0004078800000000, 0.0016972300000000, -0.0000821900000000 ] - [ -0.0004078800000000, -0.0016972300000000, -0.0000821900000000 ] - [ -0.0000988100000000, 0.0000000000000000, 0.0014953700000000 ] - [ 0.0047354900000000, 0.0243226300000000, -0.0115821800000000 ] - [ 0.0047354900000000, -0.0243226300000000, -0.0115821800000000 ] - [ 0.0007972900000000, 0.0000000000000000, -0.0033894000000000 ] - [ 0.0053983000000000, 0.0000000000000000, -0.0188684300000000 ] - [ 0.0025468300000000, 0.0000578100000000, -0.0032991100000000 ] - [ 0.0025468300000000, -0.0000578100000000, -0.0032991100000000 ] - [ 0.0024644600000000, 0.0000000000000000, -0.0308617400000000 ] - [ 0.0000979700000000, -0.0012489500000000, -0.0009172500000000 ] - [ 0.0000979700000000, 0.0012489500000000, -0.0009172500000000 ] - [ 0.0181866700000000, 0.0000000000000000, 0.0115107200000000 ] - [ 0.0013742500000000, -0.0003202500000000, -0.0004004300000000 ] - [ 0.0013742500000000, 0.0003202500000000, -0.0004004300000000 ] - [ 0.0009840000000000, 0.0000944400000000, 0.0003820200000000 ] - [ 0.0009840000000000, -0.0000944400000000, 0.0003820200000000 ] - [ 0.0007618900000000, 0.0000000000000000, 0.0006508000000000 ] - [ 0.0006733100000000, 0.0000000000000000, -0.0006802100000000 ] - [ 0.0002819200000000, -0.0000400500000000, 0.0002220200000000 ] - [ 0.0002819200000000, 0.0000400500000000, 0.0002220200000000 ] - [ 0.0012898100000000, 0.0000000000000000, 0.0001637300000000 ] - [ 0.0004424400000000, -0.0001147600000000, 0.0003529800000000 ] - [ 0.0004424400000000, 0.0001147600000000, 0.0003529800000000 ] - [ -0.0016858300000000, 0.0000000000000000, 0.0016724700000000 ] - [ -0.0009471900000000, -0.0001093700000000, 0.0008693700000000 ] - [ -0.0009471900000000, 0.0001093700000000, 0.0008693700000000 ] - [ 0.0001182800000000, -0.0007187500000000, -0.0007756000000000 ] - [ 0.0001182800000000, 0.0007187500000000, -0.0007756000000000 ] - [ 0.0002024700000000, 0.0000000000000000, -0.0006770000000000 ] - [ 0.0003018400000000, 0.0000472400000000, 0.0002382600000000 ] - [ 0.0003018400000000, -0.0000472400000000, 0.0002382600000000 ] - [ 0.0002462200000000, 0.0000000000000000, 0.0002961600000000 ] - [ -0.0004982400000000, 0.0000000000000000, 0.0011325600000000 ] - [ -0.0000247300000000, 0.0000906500000000, 0.0018133000000000 ] - [ -0.0000247300000000, -0.0000906500000000, 0.0018133000000000 ] - [ 0.0019816300000000, 0.0000000000000000, -0.0044024600000000 ] - [ 0.0019453700000000, -0.0000016800000000, -0.0044279700000000 ] - [ 0.0019453700000000, 0.0000016800000000, -0.0044279700000000 ] - [ 0.0011994200000000, -0.0000009700000000, -0.0015920900000000 ] - [ 0.0011994200000000, 0.0000009700000000, -0.0015920900000000 ] - [ 0.0012315500000000, 0.0000000000000000, -0.0015995300000000 ] - [ -0.0003335200000000, -0.0000177500000000, -0.0000585400000000 ] - [ -0.0003335200000000, 0.0000177500000000, -0.0000585400000000 ] - [ -0.0001816400000000, 0.0000000000000000, 0.0000385600000000 ] - [ 0.0008451900000000, -0.0001140400000000, -0.0023599300000000 ] - [ 0.0008451900000000, 0.0001140400000000, -0.0023599300000000 ] - [ 0.0008983600000000, 0.0000000000000000, -0.0024653800000000 ] - [ -0.0117577500000000, 0.0000000000000000, -0.0064897400000000 ] - [ -0.0003415100000000, 0.0004804500000000, 0.0001860200000000 ] - [ -0.0003415100000000, -0.0004804500000000, 0.0001860200000000 ]- atom: 52 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0029835800000000, -0.0025464100000000, -0.0001426400000000 ] - [ -0.0009629000000000, 0.0000000000000000, 0.0000612500000000 ] - [ -0.0029835800000000, 0.0025464100000000, -0.0001426400000000 ] - [ 0.0033731300000000, 0.0000000000000000, -0.0030882700000000 ] - [ 0.0021316600000000, 0.0006492400000000, 0.0001360100000000 ] - [ 0.0021316600000000, -0.0006492400000000, 0.0001360100000000 ] - [ -0.0074489000000000, 0.0000000000000000, 0.0034932900000000 ] - [ -0.0005802800000000, 0.0013523800000000, 0.0005927200000000 ] - [ -0.0005802800000000, -0.0013523800000000, 0.0005927200000000 ] - [ -0.0011038600000000, -0.0008137800000000, 0.0003849800000000 ] - [ -0.0002442000000000, 0.0000000000000000, 0.0005257000000000 ] - [ -0.0011038600000000, 0.0008137800000000, 0.0003849800000000 ] - [ -0.0074068300000000, 0.0000000000000000, 0.0082700400000000 ] - [ -0.0012711000000000, -0.0018520200000000, -0.0013223000000000 ] - [ -0.0012711000000000, 0.0018520200000000, -0.0013223000000000 ] - [ 0.0032941000000000, 0.0000000000000000, -0.0086956000000000 ] - [ -0.0004490600000000, -0.0012755800000000, -0.0015879500000000 ] - [ -0.0004490600000000, 0.0012755800000000, -0.0015879500000000 ] - [ 0.0553459600000000, 0.0000000000000000, 0.0170315200000000 ] - [ -0.0017241900000000, -0.0094101700000000, -0.0114150000000000 ] - [ -0.0017241900000000, 0.0094101700000000, -0.0114150000000000 ] - [ 0.0021779200000000, -0.0014410900000000, -0.0007252500000000 ] - [ 0.0007852500000000, 0.0000000000000000, -0.0011805500000000 ] - [ 0.0021779200000000, 0.0014410900000000, -0.0007252500000000 ] - [ 0.0117511100000000, -0.0025768000000000, 0.0011520400000000 ] - [ 0.0026873600000000, 0.0000000000000000, 0.0018949600000000 ] - [ 0.0117511100000000, 0.0025768000000000, 0.0011520400000000 ] - [ 0.0178918200000000, 0.0091156100000000, 0.0163104600000000 ] - [ -0.0043298300000000, 0.0000000000000000, 0.0095091300000000 ] - [ 0.0178918200000000, -0.0091156100000000, 0.0163104600000000 ] - [ -0.0066330200000000, 0.0012819300000000, -0.0037034500000000 ] - [ -0.0001215300000000, 0.0000000000000000, -0.0005701500000000 ] - [ -0.0066330200000000, -0.0012819300000000, -0.0037034500000000 ] - [ -0.0018428800000000, 0.0003085600000000, -0.0016166200000000 ] - [ -0.0007743000000000, 0.0000000000000000, -0.0014440600000000 ] - [ -0.0018428800000000, -0.0003085600000000, -0.0016166200000000 ] - [ -0.0072519100000000, 0.0002282400000000, -0.0137144900000000 ] - [ -0.0055283200000000, 0.0000000000000000, -0.0140901700000000 ] - [ -0.0072519100000000, -0.0002282400000000, -0.0137144900000000 ] - [ -0.0039711700000000, 0.0000000000000000, -0.0014183600000000 ] - [ -0.0026740200000000, 0.0004396900000000, -0.0010020200000000 ] - [ -0.0026740200000000, -0.0004396900000000, -0.0010020200000000 ] - [ -0.0010917800000000, 0.0000000000000000, 0.0006329800000000 ] - [ -0.0001763800000000, 0.0000768200000000, 0.0008987700000000 ] - [ -0.0001763800000000, -0.0000768200000000, 0.0008987700000000 ] - [ -0.0115341600000000, 0.0000000000000000, 0.0066477300000000 ] - [ -0.0088544500000000, -0.0000945300000000, 0.0077654800000000 ] - [ -0.0088544500000000, 0.0000945300000000, 0.0077654800000000 ] - [ -0.0109804600000000, 0.0250031900000000, 0.0210769800000000 ] - [ -0.0098923500000000, 0.0000000000000000, 0.0111139800000000 ] - [ -0.0109804600000000, -0.0250031900000000, 0.0210769800000000 ] - [ -0.1094547500000000, 0.0000000000000000, -0.0579315900000000 ] - [ 0.0102776800000000, -0.0084490300000000, -0.0044058800000000 ] - [ 0.0102776800000000, 0.0084490300000000, -0.0044058800000000 ] - [ -0.0055113300000000, 0.0000000000000000, 0.0123750800000000 ] - [ -0.0067732900000000, -0.0002006300000000, 0.0121762100000000 ] - [ -0.0067732900000000, 0.0002006300000000, 0.0121762100000000 ] - [ 0.0164166200000000, 0.0002543100000000, -0.0003769300000000 ] - [ 0.0156738900000000, 0.0000000000000000, -0.0006707500000000 ] - [ 0.0164166200000000, -0.0002543100000000, -0.0003769300000000 ] - [ 0.0020661200000000, 0.0000000000000000, 0.0016308400000000 ] - [ 0.0005834100000000, 0.0003370000000000, 0.0005790200000000 ] - [ 0.0005834100000000, -0.0003370000000000, 0.0005790200000000 ] - [ 0.0085817400000000, 0.0000000000000000, 0.0142022800000000 ] - [ 0.0001807900000000, 0.0010782800000000, 0.0006148500000000 ] - [ 0.0001807900000000, -0.0010782800000000, 0.0006148500000000 ] - [ 0.0182950600000000, 0.0000000000000000, -0.0127366100000000 ] - [ -0.0010983000000000, 0.0007009800000000, 0.0004716300000000 ] - [ -0.0010983000000000, -0.0007009800000000, 0.0004716300000000 ] - [ 0.0001450100000000, 0.0028785800000000, -0.0013778400000000 ] - [ 0.0001461600000000, 0.0000000000000000, -0.0007336500000000 ] - [ 0.0001450100000000, -0.0028785800000000, -0.0013778400000000 ] - [ -0.0010967600000000, 0.0020923500000000, 0.0010287100000000 ] - [ -0.0004072500000000, 0.0000000000000000, 0.0005179600000000 ] - [ -0.0010967600000000, -0.0020923500000000, 0.0010287100000000 ] - [ -0.0020233500000000, 0.0000000000000000, 0.0018034700000000 ] - [ -0.0002849900000000, 0.0006460100000000, 0.0021267800000000 ] - [ -0.0002849900000000, -0.0006460100000000, 0.0021267800000000 ] - [ -0.0038501400000000, 0.0000000000000000, -0.0000796600000000 ] - [ 0.0005439000000000, 0.0011836100000000, -0.0042344900000000 ] - [ 0.0005439000000000, -0.0011836100000000, -0.0042344900000000 ] - [ -0.0028575400000000, 0.0024893700000000, -0.0024177800000000 ] - [ 0.0002062500000000, 0.0000000000000000, -0.0006490800000000 ] - [ -0.0028575400000000, -0.0024893700000000, -0.0024177800000000 ] - [ -0.0017631600000000, 0.0001867900000000, 0.0007705300000000 ] - [ -0.0007510200000000, 0.0000000000000000, 0.0003854200000000 ] - [ -0.0017631600000000, -0.0001867900000000, 0.0007705300000000 ] - [ -0.0033134900000000, -0.0070762100000000, -0.0122664000000000 ] - [ -0.0003478800000000, 0.0000000000000000, -0.0035386900000000 ] - [ -0.0033134900000000, 0.0070762100000000, -0.0122664000000000 ] - [ 0.0066029300000000, 0.0000000000000000, 0.0019756300000000 ] - [ 0.0020880600000000, 0.0002825000000000, 0.0012343100000000 ] - [ 0.0020880600000000, -0.0002825000000000, 0.0012343100000000 ] - [ 0.0005746800000000, -0.0004698400000000, 0.0015735000000000 ] - [ -0.0000156900000000, 0.0000000000000000, 0.0006488200000000 ] - [ 0.0005746800000000, 0.0004698400000000, 0.0015735000000000 ] - [ 0.0012368500000000, -0.0008427600000000, 0.0000389800000000 ] - [ 0.0005149500000000, 0.0000000000000000, 0.0004955600000000 ] - [ 0.0012368500000000, 0.0008427600000000, 0.0000389800000000 ] - [ 0.0013687500000000, -0.0005888700000000, -0.0010175600000000 ] - [ -0.0003050900000000, 0.0000000000000000, -0.0000665500000000 ] - [ 0.0013687500000000, 0.0005888700000000, -0.0010175600000000 ] - [ 0.0023112900000000, 0.0000000000000000, 0.0008151600000000 ] - [ 0.0014036300000000, -0.0019541100000000, 0.0001529900000000 ] - [ 0.0014036300000000, 0.0019541100000000, 0.0001529900000000 ] - [ 0.0009970500000000, 0.0000000000000000, 0.0005868500000000 ] - [ 0.0007036800000000, -0.0004151800000000, 0.0005079100000000 ] - [ 0.0007036800000000, 0.0004151800000000, 0.0005079100000000 ] - [ 0.0011768400000000, -0.0002520000000000, 0.0025613800000000 ] - [ 0.0004611600000000, 0.0000000000000000, 0.0021452600000000 ] - [ 0.0011768400000000, 0.0002520000000000, 0.0025613800000000 ] - [ 0.0025695400000000, 0.0000266300000000, -0.0042786000000000 ] - [ 0.0022187100000000, 0.0000000000000000, -0.0043173600000000 ] - [ 0.0025695400000000, -0.0000266300000000, -0.0042786000000000 ] - [ 0.0031761300000000, 0.0000000000000000, -0.0022344200000000 ] - [ 0.0023496400000000, 0.0000261800000000, -0.0019353300000000 ] - [ 0.0023496400000000, -0.0000261800000000, -0.0019353300000000 ] - [ 0.0013012300000000, 0.0000000000000000, 0.0006790300000000 ] - [ 0.0007537300000000, 0.0000226400000000, 0.0004246800000000 ] - [ 0.0007537300000000, -0.0000226400000000, 0.0004246800000000 ] - [ 0.0031486900000000, 0.0000000000000000, -0.0016384100000000 ] - [ 0.0021366800000000, 0.0003066500000000, -0.0020075000000000 ] - [ 0.0021366800000000, -0.0003066500000000, -0.0020075000000000 ] - [ 0.0078391400000000, -0.0084479700000000, 0.0056624500000000 ] - [ -0.0003912800000000, 0.0000000000000000, 0.0002553400000000 ] - [ 0.0078391400000000, 0.0084479700000000, 0.0056624500000000 ]- atom: 52 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0021902200000000, 0.0025104500000000, 0.0003191800000000 ] - [ 0.0001889800000000, 0.0000000000000000, 0.0001172800000000 ] - [ 0.0021902200000000, -0.0025104500000000, 0.0003191800000000 ] - [ -0.0019582400000000, 0.0000000000000000, 0.0043280100000000 ] - [ -0.0007106900000000, -0.0006511900000000, 0.0011431300000000 ] - [ -0.0007106900000000, 0.0006511900000000, 0.0011431300000000 ] - [ 0.0065750300000000, 0.0000000000000000, -0.0032860600000000 ] - [ -0.0002212300000000, -0.0013602100000000, -0.0004128000000000 ] - [ -0.0002212300000000, 0.0013602100000000, -0.0004128000000000 ] - [ 0.0025317600000000, 0.0008009000000000, 0.0009039800000000 ] - [ 0.0016808400000000, 0.0000000000000000, 0.0007651900000000 ] - [ 0.0025317600000000, -0.0008009000000000, 0.0009039800000000 ] - [ 0.0061502900000000, 0.0000000000000000, -0.0101557800000000 ] - [ 0.0000804800000000, 0.0018303200000000, -0.0006871300000000 ] - [ 0.0000804800000000, -0.0018303200000000, -0.0006871300000000 ] - [ -0.0044044800000000, 0.0000000000000000, 0.0062092400000000 ] - [ -0.0007114200000000, 0.0012567300000000, -0.0007941100000000 ] - [ -0.0007114200000000, -0.0012567300000000, -0.0007941100000000 ] - [ -0.0611653900000000, 0.0000000000000000, -0.0424193200000000 ] - [ -0.0074456800000000, 0.0093942700000000, -0.0167940500000000 ] - [ -0.0074456800000000, -0.0093942700000000, -0.0167940500000000 ] - [ -0.0037810900000000, 0.0014220700000000, -0.0005194500000000 ] - [ -0.0024350400000000, 0.0000000000000000, -0.0000170300000000 ] - [ -0.0037810900000000, -0.0014220700000000, -0.0005194500000000 ] - [ -0.0099870100000000, 0.0025458600000000, 0.0019399900000000 ] - [ -0.0009533000000000, 0.0000000000000000, 0.0012233700000000 ] - [ -0.0099870100000000, -0.0025458600000000, 0.0019399900000000 ] - [ -0.0327276700000000, -0.0090465000000000, -0.0002414100000000 ] - [ -0.0105839100000000, 0.0000000000000000, 0.0065706400000000 ] - [ -0.0327276700000000, 0.0090465000000000, -0.0002414100000000 ] - [ 0.0054076800000000, -0.0012935700000000, 0.0016974900000000 ] - [ -0.0011199100000000, 0.0000000000000000, -0.0014474000000000 ] - [ 0.0054076800000000, 0.0012935700000000, 0.0016974900000000 ] - [ 0.0006779100000000, -0.0003136100000000, -0.0007806200000000 ] - [ -0.0004039400000000, 0.0000000000000000, -0.0009508800000000 ] - [ 0.0006779100000000, 0.0003136100000000, -0.0007806200000000 ] - [ -0.0019882800000000, -0.0002368900000000, -0.0145377100000000 ] - [ -0.0037213700000000, 0.0000000000000000, -0.0141600000000000 ] - [ -0.0019882800000000, 0.0002368900000000, -0.0145377100000000 ] - [ 0.0022886000000000, 0.0000000000000000, 0.0002297200000000 ] - [ 0.0009972800000000, -0.0004456100000000, -0.0001880000000000 ] - [ 0.0009972800000000, 0.0004456100000000, -0.0001880000000000 ] - [ 0.0028181400000000, 0.0000000000000000, 0.0024574100000000 ] - [ 0.0019092700000000, -0.0000813600000000, 0.0021936500000000 ] - [ 0.0019092700000000, 0.0000813600000000, 0.0021936500000000 ] - [ -0.0033491000000000, 0.0000000000000000, 0.0094232600000000 ] - [ -0.0059973800000000, 0.0000865400000000, 0.0083195400000000 ] - [ -0.0059973800000000, -0.0000865400000000, 0.0083195400000000 ] - [ -0.0040939000000000, -0.0248394300000000, 0.0029985400000000 ] - [ -0.0050428600000000, 0.0000000000000000, 0.0129538100000000 ] - [ -0.0040939000000000, 0.0248394300000000, 0.0029985400000000 ] - [ 0.1362716100000000, 0.0000000000000000, 0.0531887000000000 ] - [ 0.0197467600000000, 0.0082589400000000, 0.0025701000000000 ] - [ 0.0197467600000000, -0.0082589400000000, 0.0025701000000000 ] - [ -0.0094116300000000, 0.0000000000000000, 0.0117236700000000 ] - [ -0.0081458500000000, 0.0002051900000000, 0.0119218400000000 ] - [ -0.0081458500000000, -0.0002051900000000, 0.0119218400000000 ] - [ 0.0136742600000000, -0.0002465100000000, -0.0014315200000000 ] - [ 0.0144147300000000, 0.0000000000000000, -0.0011384600000000 ] - [ 0.0136742600000000, 0.0002465100000000, -0.0014315200000000 ] - [ -0.0017160600000000, 0.0000000000000000, -0.0006981300000000 ] - [ -0.0002555300000000, -0.0003315000000000, 0.0003366600000000 ] - [ -0.0002555300000000, 0.0003315000000000, 0.0003366600000000 ] - [ -0.0079362800000000, 0.0000000000000000, -0.0130880800000000 ] - [ 0.0003206600000000, -0.0010775900000000, 0.0002998700000000 ] - [ 0.0003206600000000, 0.0010775900000000, 0.0002998700000000 ] - [ -0.0196764700000000, 0.0000000000000000, 0.0133397800000000 ] - [ -0.0005909300000000, -0.0006942000000000, 0.0003380800000000 ] - [ -0.0005909300000000, 0.0006942000000000, 0.0003380800000000 ] - [ 0.0006313800000000, -0.0028394800000000, 0.0003117600000000 ] - [ 0.0006349400000000, 0.0000000000000000, -0.0003230200000000 ] - [ 0.0006313800000000, 0.0028394800000000, 0.0003117600000000 ] - [ 0.0015359800000000, -0.0020635200000000, -0.0003235000000000 ] - [ 0.0008530100000000, 0.0000000000000000, 0.0001748800000000 ] - [ 0.0015359800000000, 0.0020635200000000, -0.0003235000000000 ] - [ 0.0022257800000000, 0.0000000000000000, 0.0021747100000000 ] - [ 0.0005045500000000, -0.0006461100000000, 0.0018468500000000 ] - [ 0.0005045500000000, 0.0006461100000000, 0.0018468500000000 ] - [ 0.0076522700000000, 0.0000000000000000, -0.0087764700000000 ] - [ 0.0033375900000000, -0.0011661200000000, -0.0046530900000000 ] - [ 0.0033375900000000, 0.0011661200000000, -0.0046530900000000 ] - [ 0.0055942300000000, -0.0025524500000000, -0.0006871800000000 ] - [ 0.0025870100000000, 0.0000000000000000, -0.0025480200000000 ] - [ 0.0055942300000000, 0.0025524500000000, -0.0006871800000000 ] - [ 0.0017009100000000, -0.0001765600000000, -0.0005707000000000 ] - [ 0.0006880300000000, 0.0000000000000000, -0.0002103500000000 ] - [ 0.0017009100000000, 0.0001765600000000, -0.0005707000000000 ] - [ 0.0050969700000000, 0.0070852200000000, 0.0073355900000000 ] - [ 0.0021279700000000, 0.0000000000000000, -0.0013963100000000 ] - [ 0.0050969700000000, -0.0070852200000000, 0.0073355900000000 ] - [ -0.0050116100000000, 0.0000000000000000, -0.0004805700000000 ] - [ -0.0005606700000000, -0.0002784100000000, 0.0002479600000000 ] - [ -0.0005606700000000, 0.0002784100000000, 0.0002479600000000 ] - [ -0.0002319600000000, 0.0004724500000000, -0.0006479500000000 ] - [ 0.0003609200000000, 0.0000000000000000, 0.0002792400000000 ] - [ -0.0002319600000000, -0.0004724500000000, -0.0006479500000000 ] - [ -0.0007228400000000, 0.0008530300000000, 0.0008927300000000 ] - [ 0.0000042400000000, 0.0000000000000000, 0.0004300000000000 ] - [ -0.0007228400000000, -0.0008530300000000, 0.0008927300000000 ] - [ -0.0030361500000000, 0.0005962300000000, 0.0018084100000000 ] - [ -0.0013527800000000, 0.0000000000000000, 0.0008555100000000 ] - [ -0.0030361500000000, -0.0005962300000000, 0.0018084100000000 ] - [ -0.0015076600000000, 0.0000000000000000, -0.0018636900000000 ] - [ -0.0006095700000000, 0.0019692600000000, -0.0012047300000000 ] - [ -0.0006095700000000, -0.0019692600000000, -0.0012047300000000 ] - [ -0.0005404800000000, 0.0000000000000000, 0.0001090800000000 ] - [ -0.0002485600000000, 0.0004199600000000, 0.0001874900000000 ] - [ -0.0002485600000000, -0.0004199600000000, 0.0001874900000000 ] - [ -0.0009429000000000, 0.0002578700000000, 0.0014114200000000 ] - [ -0.0002241300000000, 0.0000000000000000, 0.0018290500000000 ] - [ -0.0009429000000000, -0.0002578700000000, 0.0014114200000000 ] - [ 0.0013142900000000, -0.0000221400000000, -0.0045969800000000 ] - [ 0.0016662600000000, 0.0000000000000000, -0.0045581700000000 ] - [ 0.0013142900000000, 0.0000221400000000, -0.0045969800000000 ] - [ -0.0003621100000000, 0.0000000000000000, -0.0009867800000000 ] - [ 0.0004578300000000, -0.0000239100000000, -0.0012841500000000 ] - [ 0.0004578300000000, 0.0000239100000000, -0.0012841500000000 ] - [ -0.0013575500000000, 0.0000000000000000, -0.0004968500000000 ] - [ -0.0008135700000000, -0.0000202900000000, -0.0002443000000000 ] - [ -0.0008135700000000, 0.0000202900000000, -0.0002443000000000 ] - [ -0.0013642800000000, 0.0000000000000000, -0.0032747600000000 ] - [ -0.0003586500000000, -0.0003019200000000, -0.0029088600000000 ] - [ -0.0003586500000000, 0.0003019200000000, -0.0029088600000000 ] - [ -0.0063087700000000, 0.0085215800000000, -0.0041955400000000 ] - [ 0.0019704700000000, 0.0000000000000000, 0.0012527000000000 ] - [ -0.0063087700000000, -0.0085215800000000, -0.0041955400000000 ]- atom: 52 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0023742000000000, 0.0010283700000000, 0.0000263900000000 ] - [ -0.0004001200000000, -0.0019008800000000, 0.0000875600000000 ] - [ 0.0016059100000000, 0.0009723800000000, 0.0001566100000000 ] - [ 0.0006957800000000, 0.0082473000000000, 0.0005934000000000 ] - [ 0.0019460000000000, -0.0028297400000000, 0.0023890800000000 ] - [ -0.0005037600000000, -0.0028481000000000, -0.0010791100000000 ] - [ -0.0004468100000000, 0.0065753800000000, 0.0001044000000000 ] - [ 0.0021662000000000, -0.0024574800000000, -0.0003566600000000 ] - [ -0.0029210100000000, -0.0024690700000000, 0.0005256400000000 ] - [ 0.0003365400000000, 0.0005260000000000, 0.0005904400000000 ] - [ 0.0007153700000000, -0.0010403600000000, 0.0006451200000000 ] - [ 0.0011102100000000, 0.0005045400000000, 0.0007017500000000 ] - [ -0.0005426200000000, 0.0041833000000000, -0.0010923300000000 ] - [ -0.0031032000000000, -0.0021058300000000, 0.0003786700000000 ] - [ 0.0018739900000000, -0.0021516200000000, -0.0023586500000000 ] - [ -0.0006019700000000, 0.0046771300000000, -0.0011342100000000 ] - [ -0.0010672300000000, -0.0022569600000000, -0.0032640600000000 ] - [ -0.0001056600000000, -0.0022909500000000, 0.0008486700000000 ] - [ -0.0045034200000000, 0.0492669200000000, -0.0141049900000000 ] - [ -0.0157852000000000, -0.0135145100000000, -0.0208705200000000 ] - [ 0.0064197400000000, -0.0135833000000000, -0.0074568100000000 ] - [ -0.0112049500000000, 0.0026102700000000, 0.0068052300000000 ] - [ -0.0008649700000000, -0.0051315600000000, -0.0005826000000000 ] - [ 0.0094847100000000, 0.0025573900000000, -0.0079759000000000 ] - [ -0.0030180200000000, 0.0039134500000000, -0.0068926400000000 ] - [ 0.0008615500000000, -0.0064932900000000, 0.0015215700000000 ] - [ 0.0047392900000000, 0.0037728900000000, 0.0099628700000000 ] - [ -0.0163977300000000, 0.0214088100000000, 0.0113236600000000 ] - [ -0.0074426700000000, -0.0345734600000000, 0.0080309400000000 ] - [ 0.0008786700000000, 0.0165213800000000, 0.0047144200000000 ] - [ 0.0095099000000000, 0.0014369700000000, 0.0035422800000000 ] - [ -0.0005758000000000, -0.0036735000000000, -0.0009913100000000 ] - [ -0.0106769300000000, 0.0014233300000000, -0.0055244600000000 ] - [ 0.0006993800000000, 0.0005268100000000, -0.0005328900000000 ] - [ -0.0005790500000000, -0.0010415000000000, -0.0011919500000000 ] - [ -0.0018668200000000, 0.0005163300000000, -0.0018533700000000 ] - [ -0.0027715300000000, 0.0004856300000000, -0.0148563800000000 ] - [ -0.0046128600000000, -0.0009778400000000, -0.0141314800000000 ] - [ -0.0064702000000000, 0.0004709900000000, -0.0134102100000000 ] - [ -0.0008340900000000, 0.0017485700000000, -0.0005931200000000 ] - [ -0.0001089200000000, -0.0009504900000000, -0.0001036300000000 ] - [ -0.0015584500000000, -0.0009575900000000, -0.0010764300000000 ] - [ 0.0008735100000000, 0.0008448100000000, 0.0015534400000000 ] - [ 0.0006203200000000, -0.0004194600000000, 0.0016618800000000 ] - [ 0.0011137500000000, -0.0004258900000000, 0.0014363900000000 ] - [ -0.0074030800000000, 0.0011891100000000, 0.0080491800000000 ] - [ -0.0081217400000000, -0.0005890200000000, 0.0076232600000000 ] - [ -0.0067319200000000, -0.0006019400000000, 0.0084569600000000 ] - [ 0.0126252000000000, 0.0102928700000000, 0.0314274200000000 ] - [ -0.0074267300000000, 0.0146975300000000, 0.0120794300000000 ] - [ -0.0272194700000000, 0.0104182100000000, -0.0070089600000000 ] - [ 0.0155434000000000, -0.2297719400000000, -0.0009591100000000 ] - [ 0.0234486300000000, 0.0513339300000000, 0.0012127000000000 ] - [ 0.0067479500000000, 0.0507934600000000, -0.0029913500000000 ] - [ -0.0074600900000000, -0.0009556200000000, 0.0120480800000000 ] - [ -0.0076183700000000, 0.0004730500000000, 0.0120496500000000 ] - [ -0.0073052200000000, 0.0004789100000000, 0.0120472500000000 ] - [ 0.0147905300000000, -0.0004420200000000, -0.0009977500000000 ] - [ 0.0150424600000000, 0.0008849300000000, -0.0009054500000000 ] - [ 0.0152885600000000, -0.0004279100000000, -0.0008159500000000 ] - [ 0.0001540600000000, -0.0008821600000000, 0.0004534600000000 ] - [ 0.0011100800000000, 0.0004330400000000, 0.0011391700000000 ] - [ -0.0007644500000000, 0.0004428900000000, -0.0002096100000000 ] - [ 0.0001967400000000, -0.0016790400000000, 0.0003662200000000 ] - [ 0.0017429400000000, 0.0018163500000000, 0.0024333800000000 ] - [ -0.0012084300000000, 0.0018264900000000, -0.0014885400000000 ] - [ -0.0010047700000000, -0.0027460300000000, 0.0005301000000000 ] - [ 0.0025529200000000, 0.0012037300000000, -0.0023563200000000 ] - [ -0.0041747300000000, 0.0012167800000000, 0.0031148300000000 ] - [ 0.0023893300000000, -0.0013917500000000, 0.0002302100000000 ] - [ 0.0004042200000000, 0.0030923500000000, -0.0005238700000000 ] - [ -0.0015864000000000, -0.0013257500000000, -0.0012680400000000 ] - [ 0.0023290600000000, -0.0015895500000000, 0.0003571000000000 ] - [ 0.0002353100000000, 0.0033332900000000, 0.0003473900000000 ] - [ -0.0018605800000000, -0.0015314000000000, 0.0003295000000000 ] - [ 0.0001247800000000, -0.0076068600000000, 0.0019921900000000 ] - [ 0.0009299600000000, 0.0038247500000000, 0.0018310400000000 ] - [ -0.0006919400000000, 0.0038521400000000, 0.0021438500000000 ] - [ 0.0019512900000000, -0.0082076100000000, -0.0045161300000000 ] - [ 0.0019969400000000, 0.0048430600000000, -0.0028032300000000 ] - [ 0.0018784500000000, 0.0048765400000000, -0.0060472900000000 ] - [ 0.0129962300000000, 0.0098271000000000, -0.0219043400000000 ] - [ 0.0014199100000000, 0.0034862000000000, -0.0016342000000000 ] - [ -0.0100640400000000, 0.0098457500000000, 0.0184755800000000 ] - [ -0.0005875600000000, -0.0009010900000000, 0.0008588800000000 ] - [ -0.0000308200000000, 0.0016667300000000, 0.0000949100000000 ] - [ 0.0005201100000000, -0.0008766600000000, -0.0006791500000000 ] - [ -0.0019987800000000, 0.0061301800000000, 0.0101981800000000 ] - [ 0.0008837000000000, 0.0033176800000000, -0.0024376600000000 ] - [ 0.0037245000000000, 0.0061772400000000, -0.0149732100000000 ] - [ 0.0007277100000000, -0.0006031100000000, 0.0007371300000000 ] - [ 0.0022438100000000, 0.0003327200000000, 0.0011709300000000 ] - [ -0.0006929500000000, 0.0003402700000000, 0.0003188700000000 ] - [ -0.0006541400000000, -0.0006041800000000, -0.0010603100000000 ] - [ 0.0001631300000000, 0.0013163400000000, 0.0004545500000000 ] - [ 0.0009970900000000, -0.0005867900000000, 0.0019718400000000 ] - [ -0.0004218400000000, -0.0005103700000000, 0.0004941200000000 ] - [ 0.0002528300000000, 0.0008995100000000, 0.0004633000000000 ] - [ 0.0009387500000000, -0.0004946100000000, 0.0004261300000000 ] - [ -0.0031246800000000, -0.0004683700000000, 0.0023783200000000 ] - [ -0.0008442200000000, 0.0009233300000000, 0.0004059900000000 ] - [ 0.0014454100000000, -0.0004577400000000, -0.0015649700000000 ] - [ 0.0003960400000000, -0.0049586700000000, -0.0005274100000000 ] - [ -0.0006540000000000, 0.0028312300000000, -0.0011207100000000 ] - [ 0.0014386200000000, 0.0028433100000000, 0.0000629100000000 ] - [ 0.0002259700000000, -0.0012391800000000, 0.0003461300000000 ] - [ 0.0001843000000000, 0.0006184900000000, 0.0002307000000000 ] - [ 0.0002683700000000, 0.0006271900000000, 0.0004613600000000 ] - [ -0.0010554400000000, -0.0004206100000000, 0.0011268200000000 ] - [ 0.0001108100000000, 0.0011680100000000, 0.0019816100000000 ] - [ 0.0012793700000000, -0.0004145400000000, 0.0028354600000000 ] - [ 0.0015553900000000, -0.0003063900000000, -0.0044878900000000 ] - [ 0.0019391700000000, 0.0006081400000000, -0.0044390400000000 ] - [ 0.0023256700000000, -0.0002990000000000, -0.0043891500000000 ] - [ 0.0013960500000000, -0.0003893100000000, -0.0016055500000000 ] - [ 0.0012629300000000, 0.0001888200000000, -0.0014968900000000 ] - [ 0.0015377200000000, 0.0001925400000000, -0.0017183100000000 ] - [ -0.0000350300000000, -0.0003863200000000, 0.0000874400000000 ] - [ -0.0001030000000000, 0.0002195700000000, -0.0001498100000000 ] - [ 0.0000377000000000, 0.0002230600000000, 0.0003250100000000 ] - [ 0.0008792500000000, -0.0005728800000000, -0.0024629000000000 ] - [ 0.0011088800000000, 0.0002633100000000, -0.0024124500000000 ] - [ 0.0006625300000000, 0.0002714600000000, -0.0025073500000000 ] - [ -0.0163521200000000, 0.0073030900000000, -0.0080779600000000 ] - [ 0.0007370900000000, 0.0038341100000000, 0.0007252900000000 ] - [ 0.0177420500000000, 0.0073341400000000, 0.0094802900000000 ]- atom: 52 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0016632400000000, -0.0006298200000000, 0.0004814700000000 ] - [ -0.0007701600000000, 0.0000000000000000, 0.0002622800000000 ] - [ -0.0016632400000000, 0.0006298200000000, 0.0004814700000000 ] - [ -0.0016023500000000, 0.0000000000000000, -0.0031353500000000 ] - [ 0.0004201200000000, 0.0013288900000000, 0.0003007500000000 ] - [ 0.0004201200000000, -0.0013288900000000, 0.0003007500000000 ] - [ 0.0024229000000000, 0.0000000000000000, 0.0008836200000000 ] - [ 0.0001781200000000, -0.0001670900000000, 0.0005163400000000 ] - [ 0.0001781200000000, 0.0001670900000000, 0.0005163400000000 ] - [ 0.0002541100000000, -0.0002136400000000, 0.0004070900000000 ] - [ 0.0004380800000000, 0.0000000000000000, 0.0005397700000000 ] - [ 0.0002541100000000, 0.0002136400000000, 0.0004070900000000 ] - [ 0.0000692200000000, 0.0000000000000000, 0.0009376300000000 ] - [ -0.0001207400000000, 0.0001718000000000, -0.0002823100000000 ] - [ -0.0001207400000000, -0.0001718000000000, -0.0002823100000000 ] - [ -0.0001549300000000, 0.0000000000000000, -0.0081980700000000 ] - [ -0.0004677800000000, -0.0003169700000000, -0.0030918400000000 ] - [ -0.0004677800000000, 0.0003169700000000, -0.0030918400000000 ] - [ 0.0167492600000000, 0.0000000000000000, 0.0224126500000000 ] - [ -0.0049618500000000, -0.0051540900000000, -0.0133408800000000 ] - [ -0.0049618500000000, 0.0051540900000000, -0.0133408800000000 ] - [ 0.0053111300000000, 0.0007976500000000, -0.0073704500000000 ] - [ -0.0008823100000000, 0.0000000000000000, -0.0010881200000000 ] - [ 0.0053111300000000, -0.0007976500000000, -0.0073704500000000 ] - [ 0.0023934000000000, -0.0026288900000000, -0.0041048400000000 ] - [ 0.0025199200000000, 0.0000000000000000, 0.0002584700000000 ] - [ 0.0023934000000000, 0.0026288900000000, -0.0041048400000000 ] - [ -0.0036006900000000, 0.0086476500000000, 0.0232966900000000 ] - [ -0.0067299800000000, 0.0000000000000000, 0.0100045700000000 ] - [ -0.0036006900000000, -0.0086476500000000, 0.0232966900000000 ] - [ -0.0034231000000000, 0.0006184200000000, -0.0010637200000000 ] - [ -0.0003625200000000, 0.0000000000000000, -0.0004672400000000 ] - [ -0.0034231000000000, -0.0006184200000000, -0.0010637200000000 ] - [ -0.0013415100000000, 0.0001995100000000, -0.0026058400000000 ] - [ -0.0006883700000000, 0.0000000000000000, -0.0016041500000000 ] - [ -0.0013415100000000, -0.0001995100000000, -0.0026058400000000 ] - [ -0.0051389000000000, -0.0000752600000000, -0.0139353700000000 ] - [ -0.0047598400000000, 0.0000000000000000, -0.0141441100000000 ] - [ -0.0051389000000000, 0.0000752600000000, -0.0139353700000000 ] - [ -0.0020254100000000, 0.0000000000000000, -0.0008642900000000 ] - [ -0.0014735400000000, 0.0002084500000000, -0.0007066700000000 ] - [ -0.0014735400000000, -0.0002084500000000, -0.0007066700000000 ] - [ 0.0002752100000000, 0.0000000000000000, 0.0009921200000000 ] - [ 0.0005119500000000, 0.0000343000000000, 0.0012365900000000 ] - [ 0.0005119500000000, -0.0000343000000000, 0.0012365900000000 ] - [ -0.0079954100000000, 0.0000000000000000, 0.0081322400000000 ] - [ -0.0077370700000000, -0.0000260000000000, 0.0080903800000000 ] - [ -0.0077370700000000, 0.0000260000000000, 0.0080903800000000 ] - [ -0.0014482000000000, 0.0160396400000000, 0.0144152300000000 ] - [ -0.0081337500000000, 0.0000000000000000, 0.0127570400000000 ] - [ -0.0014482000000000, -0.0160396400000000, 0.0144152300000000 ] - [ -0.0219618500000000, 0.0000000000000000, -0.0911258200000000 ] - [ 0.0122712900000000, -0.0009331500000000, -0.0013857700000000 ] - [ 0.0122712900000000, 0.0009331500000000, -0.0013857700000000 ] - [ -0.0074919200000000, 0.0000000000000000, 0.0120738100000000 ] - [ -0.0073518600000000, -0.0000359700000000, 0.0120844700000000 ] - [ -0.0073518600000000, 0.0000359700000000, 0.0120844700000000 ] - [ 0.0153631300000000, 0.0000546500000000, -0.0008541000000000 ] - [ 0.0151823500000000, 0.0000000000000000, -0.0008812100000000 ] - [ 0.0153631300000000, -0.0000546500000000, -0.0008541000000000 ] - [ 0.0008930100000000, 0.0000000000000000, 0.0022397000000000 ] - [ 0.0003286200000000, 0.0000446100000000, 0.0010449900000000 ] - [ 0.0003286200000000, -0.0000446100000000, 0.0010449900000000 ] - [ 0.0034824600000000, 0.0000000000000000, 0.0076552200000000 ] - [ 0.0004882600000000, 0.0006761800000000, 0.0014087300000000 ] - [ 0.0004882600000000, -0.0006761800000000, 0.0014087300000000 ] - [ 0.0010273000000000, 0.0000000000000000, -0.0081461900000000 ] - [ -0.0002700200000000, 0.0002080900000000, -0.0005214900000000 ] - [ -0.0002700200000000, -0.0002080900000000, -0.0005214900000000 ] - [ -0.0007379300000000, 0.0003511200000000, -0.0011454000000000 ] - [ 0.0001230300000000, 0.0000000000000000, -0.0007111500000000 ] - [ -0.0007379300000000, -0.0003511200000000, -0.0011454000000000 ] - [ -0.0003669800000000, 0.0009548400000000, 0.0022197400000000 ] - [ -0.0000346700000000, 0.0000000000000000, 0.0010399300000000 ] - [ -0.0003669800000000, -0.0009548400000000, 0.0022197400000000 ] - [ -0.0017866100000000, 0.0000000000000000, 0.0030108600000000 ] - [ -0.0009462000000000, -0.0018157100000000, 0.0024628500000000 ] - [ -0.0009462000000000, 0.0018157100000000, 0.0024628500000000 ] - [ 0.0028185500000000, 0.0000000000000000, 0.0036386300000000 ] - [ 0.0021379800000000, 0.0010458200000000, -0.0035368500000000 ] - [ 0.0021379800000000, -0.0010458200000000, -0.0035368500000000 ] - [ -0.0064876500000000, -0.0126856900000000, 0.0098523100000000 ] - [ 0.0013710600000000, 0.0000000000000000, -0.0017163000000000 ] - [ -0.0064876500000000, 0.0126856900000000, 0.0098523100000000 ] - [ -0.0008885200000000, -0.0005002600000000, 0.0044621500000000 ] - [ -0.0002922500000000, 0.0000000000000000, 0.0012097700000000 ] - [ -0.0008885200000000, 0.0005002600000000, 0.0044621500000000 ] - [ -0.0004581200000000, 0.0056444000000000, 0.0004563500000000 ] - [ 0.0004233900000000, 0.0000000000000000, -0.0032164900000000 ] - [ -0.0004581200000000, -0.0056444000000000, 0.0004563500000000 ] - [ 0.0011685200000000, 0.0000000000000000, 0.0009529800000000 ] - [ 0.0008902500000000, 0.0000212500000000, 0.0007233300000000 ] - [ 0.0008902500000000, -0.0000212500000000, 0.0007233300000000 ] - [ 0.0015993300000000, -0.0009938600000000, 0.0012590900000000 ] - [ 0.0004577500000000, 0.0000000000000000, 0.0006303800000000 ] - [ 0.0015993300000000, 0.0009938600000000, 0.0012590900000000 ] - [ -0.0001004600000000, 0.0001316500000000, 0.0011324700000000 ] - [ 0.0001529300000000, 0.0000000000000000, 0.0006879600000000 ] - [ -0.0001004600000000, -0.0001316500000000, 0.0011324700000000 ] - [ -0.0002239700000000, 0.0001071200000000, -0.0006057800000000 ] - [ -0.0007939300000000, 0.0000000000000000, 0.0000978900000000 ] - [ -0.0002239700000000, -0.0001071200000000, -0.0006057800000000 ] - [ 0.0015988200000000, 0.0000000000000000, -0.0004711300000000 ] - [ 0.0008079100000000, -0.0007756000000000, -0.0004091000000000 ] - [ 0.0008079100000000, 0.0007756000000000, -0.0004091000000000 ] - [ 0.0006001600000000, 0.0000000000000000, 0.0005426000000000 ] - [ 0.0004297900000000, -0.0001852100000000, 0.0004591600000000 ] - [ 0.0004297900000000, 0.0001852100000000, 0.0004591600000000 ] - [ 0.0005493400000000, -0.0001181000000000, 0.0021673000000000 ] - [ 0.0002049100000000, 0.0000000000000000, 0.0020025400000000 ] - [ 0.0005493400000000, 0.0001181000000000, 0.0021673000000000 ] - [ 0.0021795300000000, 0.0000027500000000, -0.0043099000000000 ] - [ 0.0020386500000000, 0.0000000000000000, -0.0043632100000000 ] - [ 0.0021795300000000, -0.0000027500000000, -0.0043099000000000 ] - [ 0.0018828500000000, 0.0000000000000000, -0.0018780400000000 ] - [ 0.0016978900000000, 0.0000024000000000, -0.0017439800000000 ] - [ 0.0016978900000000, -0.0000024000000000, -0.0017439800000000 ] - [ 0.0004371800000000, 0.0000000000000000, 0.0003870300000000 ] - [ 0.0002270900000000, -0.0000123100000000, 0.0002489300000000 ] - [ 0.0002270900000000, 0.0000123100000000, 0.0002489300000000 ] - [ 0.0015367700000000, 0.0000000000000000, -0.0022659200000000 ] - [ 0.0013166400000000, 0.0000794600000000, -0.0023118700000000 ] - [ 0.0013166400000000, -0.0000794600000000, -0.0023118700000000 ] - [ 0.0041551400000000, -0.0029297000000000, -0.0000518200000000 ] - [ -0.0000134200000000, 0.0000000000000000, 0.0002303200000000 ] - [ 0.0041551400000000, 0.0029297000000000, -0.0000518200000000 ]- atom: 52 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ 0.0008783000000000, 0.0006200300000000, -0.0003092900000000 ] - [ -0.0000072500000000, 0.0000000000000000, -0.0000845900000000 ] - [ 0.0008783000000000, -0.0006200300000000, -0.0003092900000000 ] - [ 0.0029935400000000, 0.0000000000000000, 0.0042131600000000 ] - [ 0.0010157600000000, -0.0013395900000000, 0.0009779600000000 ] - [ 0.0010157600000000, 0.0013395900000000, 0.0009779600000000 ] - [ -0.0032272000000000, 0.0000000000000000, -0.0006861300000000 ] - [ -0.0009698600000000, 0.0001611800000000, -0.0003327200000000 ] - [ -0.0009698600000000, -0.0001611800000000, -0.0003327200000000 ] - [ 0.0011760600000000, 0.0002099700000000, 0.0008842900000000 ] - [ 0.0009951000000000, 0.0000000000000000, 0.0007507900000000 ] - [ 0.0011760600000000, -0.0002099700000000, 0.0008842900000000 ] - [ -0.0013131900000000, 0.0000000000000000, -0.0029130400000000 ] - [ -0.0010873800000000, -0.0001852000000000, -0.0017364000000000 ] - [ -0.0010873800000000, 0.0001852000000000, -0.0017364000000000 ] - [ -0.0010503300000000, 0.0000000000000000, 0.0058238900000000 ] - [ -0.0007047100000000, 0.0003066900000000, 0.0007179100000000 ] - [ -0.0007047100000000, -0.0003066900000000, 0.0007179100000000 ] - [ -0.0250244200000000, 0.0000000000000000, -0.0503444300000000 ] - [ -0.0042158500000000, 0.0051610600000000, -0.0148883700000000 ] - [ -0.0042158500000000, -0.0051610600000000, -0.0148883700000000 ] - [ -0.0069945000000000, -0.0008199600000000, 0.0061832600000000 ] - [ -0.0007741700000000, 0.0000000000000000, -0.0001048200000000 ] - [ -0.0069945000000000, 0.0008199600000000, 0.0061832600000000 ] - [ -0.0006859100000000, 0.0026093500000000, 0.0072438800000000 ] - [ -0.0007888600000000, 0.0000000000000000, 0.0028602200000000 ] - [ -0.0006859100000000, -0.0026093500000000, 0.0072438800000000 ] - [ -0.0112446600000000, -0.0088920400000000, -0.0073386100000000 ] - [ -0.0081465800000000, 0.0000000000000000, 0.0060647400000000 ] - [ -0.0112446600000000, 0.0088920400000000, -0.0073386100000000 ] - [ 0.0021884000000000, -0.0006255500000000, -0.0009619200000000 ] - [ -0.0008638400000000, 0.0000000000000000, -0.0015476100000000 ] - [ 0.0021884000000000, 0.0006255500000000, -0.0009619200000000 ] - [ 0.0001846400000000, -0.0002042200000000, 0.0002175600000000 ] - [ -0.0004856900000000, 0.0000000000000000, -0.0007880600000000 ] - [ 0.0001846400000000, 0.0002042200000000, 0.0002175600000000 ] - [ -0.0041021500000000, 0.0000718400000000, -0.0143121200000000 ] - [ -0.0044849800000000, 0.0000000000000000, -0.0141039000000000 ] - [ -0.0041021500000000, -0.0000718400000000, -0.0143121200000000 ] - [ 0.0003417200000000, 0.0000000000000000, -0.0003228600000000 ] - [ -0.0002095900000000, -0.0002109100000000, -0.0004798600000000 ] - [ -0.0002095900000000, 0.0002109100000000, -0.0004798600000000 ] - [ 0.0014619800000000, 0.0000000000000000, 0.0021007300000000 ] - [ 0.0012256800000000, -0.0000367900000000, 0.0018544200000000 ] - [ 0.0012256800000000, 0.0000367900000000, 0.0018544200000000 ] - [ -0.0068715900000000, 0.0000000000000000, 0.0079427800000000 ] - [ -0.0071174100000000, 0.0000229200000000, 0.0079919800000000 ] - [ -0.0071174100000000, -0.0000229200000000, 0.0079919800000000 ] - [ -0.0134650200000000, -0.0159915100000000, 0.0095781300000000 ] - [ -0.0067947300000000, 0.0000000000000000, 0.0113154900000000 ] - [ -0.0134650200000000, 0.0159915100000000, 0.0095781300000000 ] - [ 0.0509855800000000, 0.0000000000000000, 0.0895408200000000 ] - [ 0.0177637300000000, 0.0007490400000000, -0.0004239000000000 ] - [ 0.0177637300000000, -0.0007490400000000, -0.0004239000000000 ] - [ -0.0074306800000000, 0.0000000000000000, 0.0120244000000000 ] - [ -0.0075673600000000, 0.0000377900000000, 0.0120138100000000 ] - [ -0.0075673600000000, -0.0000377900000000, 0.0120138100000000 ] - [ 0.0147261000000000, -0.0000524500000000, -0.0009554900000000 ] - [ 0.0149057800000000, 0.0000000000000000, -0.0009286300000000 ] - [ 0.0147261000000000, 0.0000524500000000, -0.0009554900000000 ] - [ -0.0005523300000000, 0.0000000000000000, -0.0013296800000000 ] - [ 0.0000056100000000, -0.0000420400000000, -0.0001275400000000 ] - [ 0.0000056100000000, 0.0000420400000000, -0.0001275400000000 ] - [ -0.0030008400000000, 0.0000000000000000, -0.0067844300000000 ] - [ 0.0000196200000000, -0.0006751900000000, -0.0004962800000000 ] - [ 0.0000196200000000, 0.0006751900000000, -0.0004962800000000 ] - [ -0.0026239500000000, 0.0000000000000000, 0.0088390900000000 ] - [ -0.0014138900000000, -0.0002044900000000, 0.0013316500000000 ] - [ -0.0014138900000000, 0.0002044900000000, 0.0013316500000000 ] - [ 0.0015336800000000, -0.0003325000000000, 0.0000943500000000 ] - [ 0.0006661000000000, 0.0000000000000000, -0.0003417800000000 ] - [ 0.0015336800000000, 0.0003325000000000, 0.0000943500000000 ] - [ 0.0008278000000000, -0.0009417100000000, -0.0015351600000000 ] - [ 0.0004856900000000, 0.0000000000000000, -0.0003502400000000 ] - [ 0.0008278000000000, 0.0009417100000000, -0.0015351600000000 ] - [ 0.0020105400000000, 0.0000000000000000, 0.0009753100000000 ] - [ 0.0011839800000000, 0.0018423000000000, 0.0015081700000000 ] - [ 0.0011839800000000, -0.0018423000000000, 0.0015081700000000 ] - [ 0.0011200600000000, 0.0000000000000000, -0.0123707900000000 ] - [ 0.0017549800000000, -0.0010348400000000, -0.0053505500000000 ] - [ 0.0017549800000000, 0.0010348400000000, -0.0053505500000000 ] - [ 0.0093411200000000, 0.0128403500000000, -0.0131272900000000 ] - [ 0.0014175200000000, 0.0000000000000000, -0.0014749600000000 ] - [ 0.0093411200000000, -0.0128403500000000, -0.0131272900000000 ] - [ 0.0008311800000000, 0.0005089800000000, -0.0043003900000000 ] - [ 0.0002293400000000, 0.0000000000000000, -0.0010393700000000 ] - [ 0.0008311800000000, -0.0005089800000000, -0.0043003900000000 ] - [ 0.0022198700000000, -0.0055645700000000, -0.0053494900000000 ] - [ 0.0013580100000000, 0.0000000000000000, -0.0017155500000000 ] - [ 0.0022198700000000, 0.0055645700000000, -0.0053494900000000 ] - [ 0.0003967600000000, 0.0000000000000000, 0.0005411000000000 ] - [ 0.0006469600000000, -0.0000191800000000, 0.0007634400000000 ] - [ 0.0006469600000000, 0.0000191800000000, 0.0007634400000000 ] - [ -0.0012765600000000, 0.0010067100000000, -0.0003341300000000 ] - [ -0.0001206800000000, 0.0000000000000000, 0.0002950000000000 ] - [ -0.0012765600000000, -0.0010067100000000, -0.0003341300000000 ] - [ 0.0006141800000000, -0.0001269200000000, -0.0002078100000000 ] - [ 0.0003641000000000, 0.0000000000000000, 0.0002371000000000 ] - [ 0.0006141800000000, 0.0001269200000000, -0.0002078100000000 ] - [ -0.0014394800000000, -0.0001039700000000, 0.0013953600000000 ] - [ -0.0008668300000000, 0.0000000000000000, 0.0006914600000000 ] - [ -0.0014394800000000, 0.0001039700000000, 0.0013953600000000 ] - [ -0.0008058400000000, 0.0000000000000000, -0.0005747000000000 ] - [ -0.0000121800000000, 0.0007771500000000, -0.0006400600000000 ] - [ -0.0000121800000000, -0.0007771500000000, -0.0006400600000000 ] - [ -0.0001487200000000, 0.0000000000000000, 0.0001526300000000 ] - [ 0.0000232200000000, 0.0001893600000000, 0.0002359800000000 ] - [ 0.0000232200000000, -0.0001893600000000, 0.0002359800000000 ] - [ -0.0003160100000000, 0.0001205700000000, 0.0018073400000000 ] - [ 0.0000303300000000, 0.0000000000000000, 0.0019712500000000 ] - [ -0.0003160100000000, -0.0001205700000000, 0.0018073400000000 ] - [ 0.0017027000000000, -0.0000005600000000, -0.0045671900000000 ] - [ 0.0018451700000000, 0.0000000000000000, -0.0045130000000000 ] - [ 0.0017027000000000, 0.0000005600000000, -0.0045671900000000 ] - [ 0.0009275300000000, 0.0000000000000000, -0.0013417800000000 ] - [ 0.0011104000000000, -0.0000015300000000, -0.0014764400000000 ] - [ 0.0011104000000000, 0.0000015300000000, -0.0014764400000000 ] - [ -0.0004981000000000, 0.0000000000000000, -0.0002058400000000 ] - [ -0.0002870900000000, 0.0000131600000000, -0.0000680800000000 ] - [ -0.0002870900000000, -0.0000131600000000, -0.0000680800000000 ] - [ 0.0002398500000000, 0.0000000000000000, -0.0026492200000000 ] - [ 0.0004602900000000, -0.0000778600000000, -0.0026046400000000 ] - [ 0.0004602900000000, 0.0000778600000000, -0.0026046400000000 ] - [ -0.0025610000000000, 0.0029061100000000, 0.0015760700000000 ] - [ 0.0015787800000000, 0.0000000000000000, 0.0012717600000000 ] - [ -0.0025610000000000, -0.0029061100000000, 0.0015760700000000 ]- atom: 61 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0031010000000000, 0.0010079600000000, -0.0001920900000000 ] - [ 0.0013040100000000, 0.0000000000000000, 0.0000498600000000 ] - [ 0.0031010000000000, -0.0010079600000000, -0.0001920900000000 ] - [ -0.0025651100000000, 0.0000000000000000, 0.0005879200000000 ] - [ -0.0010124700000000, 0.0004434100000000, 0.0005025500000000 ] - [ -0.0010124700000000, -0.0004434100000000, 0.0005025500000000 ] - [ -0.0027891400000000, 0.0000000000000000, -0.0003475700000000 ] - [ -0.0021575700000000, 0.0001707700000000, -0.0001551900000000 ] - [ -0.0021575700000000, -0.0001707700000000, -0.0001551900000000 ] - [ 0.0045821800000000, -0.0002971400000000, -0.0002508100000000 ] - [ 0.0023553600000000, 0.0000000000000000, 0.0008322100000000 ] - [ 0.0045821800000000, 0.0002971400000000, -0.0002508100000000 ] - [ 0.0261044200000000, 0.0000000000000000, -0.0119955900000000 ] - [ 0.0038043300000000, 0.0007583300000000, -0.0005361100000000 ] - [ 0.0038043300000000, -0.0007583300000000, -0.0005361100000000 ] - [ 0.0966373000000000, 0.0000000000000000, 0.0649641100000000 ] - [ 0.0033717200000000, 0.0040852700000000, 0.0002985500000000 ] - [ 0.0033717200000000, -0.0040852700000000, 0.0002985500000000 ] - [ -0.0074260500000000, 0.0000000000000000, -0.0186958700000000 ] - [ -0.0033223800000000, 0.0012781900000000, -0.0148345300000000 ] - [ -0.0033223800000000, -0.0012781900000000, -0.0148345300000000 ] - [ -0.0021747500000000, 0.0068848600000000, 0.0027644300000000 ] - [ -0.0006092900000000, 0.0000000000000000, 0.0000344500000000 ] - [ -0.0021747500000000, -0.0068848600000000, 0.0027644300000000 ] - [ -0.0020517700000000, 0.0040148200000000, -0.0013381900000000 ] - [ 0.0000015800000000, 0.0000000000000000, 0.0014470200000000 ] - [ -0.0020517700000000, -0.0040148200000000, -0.0013381900000000 ] - [ -0.0098497500000000, 0.0013878000000000, 0.0071161200000000 ] - [ -0.0090910600000000, 0.0000000000000000, 0.0071522200000000 ] - [ -0.0098497500000000, -0.0013878000000000, 0.0071161200000000 ] - [ -0.0043614400000000, -0.0003243900000000, -0.0021264500000000 ] - [ -0.0033364600000000, 0.0000000000000000, -0.0017569000000000 ] - [ -0.0043614400000000, 0.0003243900000000, -0.0021264500000000 ] - [ -0.0025362500000000, -0.0005226900000000, -0.0013595400000000 ] - [ -0.0019937000000000, 0.0000000000000000, -0.0013771900000000 ] - [ -0.0025362500000000, 0.0005226900000000, -0.0013595400000000 ] - [ -0.0064456800000000, -0.0006054100000000, -0.0140815400000000 ] - [ -0.0058693500000000, 0.0000000000000000, -0.0140713000000000 ] - [ -0.0064456800000000, 0.0006054100000000, -0.0140815400000000 ] - [ -0.0075050900000000, 0.0000000000000000, -0.0025783100000000 ] - [ -0.0037212500000000, -0.0008744800000000, -0.0000713700000000 ] - [ -0.0037212500000000, 0.0008744800000000, -0.0000713700000000 ] - [ -0.0014645100000000, 0.0000000000000000, 0.0066671500000000 ] - [ 0.0006884600000000, -0.0006047400000000, 0.0030206800000000 ] - [ 0.0006884600000000, 0.0006047400000000, 0.0030206800000000 ] - [ -0.0083849300000000, 0.0000000000000000, 0.0050362700000000 ] - [ -0.0057735700000000, -0.0010402300000000, 0.0070984800000000 ] - [ -0.0057735700000000, 0.0010402300000000, 0.0070984800000000 ] - [ -0.0071398200000000, -0.0016387400000000, 0.0133697800000000 ] - [ -0.0074024300000000, 0.0000000000000000, 0.0122610000000000 ] - [ -0.0071398200000000, 0.0016387400000000, 0.0133697800000000 ] - [ 0.0169400200000000, 0.0000000000000000, 0.0001168300000000 ] - [ 0.0154632300000000, -0.0009372100000000, -0.0006776000000000 ] - [ 0.0154632300000000, 0.0009372100000000, -0.0006776000000000 ] - [ -0.0062642500000000, 0.0000000000000000, 0.0117075600000000 ] - [ -0.0070772600000000, 0.0003849000000000, 0.0119890800000000 ] - [ -0.0070772600000000, -0.0003849000000000, 0.0119890800000000 ] - [ 0.0154428200000000, 0.0008270900000000, 0.0006135600000000 ] - [ 0.0148532700000000, 0.0000000000000000, -0.0006405300000000 ] - [ 0.0154428200000000, -0.0008270900000000, 0.0006135600000000 ] - [ -0.1538510100000000, 0.0000000000000000, -0.0711482400000000 ] - [ -0.0040319900000000, 0.0011158800000000, -0.0015664400000000 ] - [ -0.0040319900000000, -0.0011158800000000, -0.0015664400000000 ] - [ -0.0137408400000000, 0.0000000000000000, 0.0144829000000000 ] - [ -0.0008697900000000, -0.0003304900000000, 0.0009557900000000 ] - [ -0.0008697900000000, 0.0003304900000000, 0.0009557900000000 ] - [ 0.0007808700000000, 0.0000000000000000, -0.0012295800000000 ] - [ -0.0022989500000000, -0.0003306400000000, 0.0013598900000000 ] - [ -0.0022989500000000, 0.0003306400000000, 0.0013598900000000 ] - [ -0.0022061800000000, -0.0036212800000000, -0.0030033000000000 ] - [ -0.0006221600000000, 0.0000000000000000, -0.0009189800000000 ] - [ -0.0022061800000000, 0.0036212800000000, -0.0030033000000000 ] - [ 0.0034459800000000, -0.0118342200000000, 0.0017231400000000 ] - [ 0.0001708000000000, 0.0000000000000000, 0.0000579900000000 ] - [ 0.0034459800000000, 0.0118342200000000, 0.0017231400000000 ] - [ 0.0227510600000000, 0.0000000000000000, -0.0044484200000000 ] - [ -0.0008560200000000, -0.0018887700000000, 0.0011911000000000 ] - [ -0.0008560200000000, 0.0018887700000000, 0.0011911000000000 ] - [ 0.0100182600000000, 0.0000000000000000, 0.0004821400000000 ] - [ 0.0016967200000000, -0.0016689400000000, -0.0041798600000000 ] - [ 0.0016967200000000, 0.0016689400000000, -0.0041798600000000 ] - [ 0.0032476900000000, -0.0009387500000000, -0.0029324300000000 ] - [ 0.0017759900000000, 0.0000000000000000, -0.0015571300000000 ] - [ 0.0032476900000000, 0.0009387500000000, -0.0029324300000000 ] - [ 0.0013223500000000, -0.0009867600000000, 0.0000140700000000 ] - [ 0.0003613300000000, 0.0000000000000000, -0.0002197700000000 ] - [ 0.0013223500000000, 0.0009867600000000, 0.0000140700000000 ] - [ 0.0029481800000000, -0.0004549600000000, -0.0007979800000000 ] - [ 0.0019418900000000, 0.0000000000000000, -0.0020621700000000 ] - [ 0.0029481800000000, 0.0004549600000000, -0.0007979800000000 ] - [ -0.0056221800000000, 0.0000000000000000, 0.0093878800000000 ] - [ -0.0026757700000000, 0.0007235900000000, 0.0005506100000000 ] - [ -0.0026757700000000, -0.0007235900000000, 0.0005506100000000 ] - [ 0.0018897600000000, -0.0000540300000000, 0.0012012400000000 ] - [ 0.0014505500000000, 0.0000000000000000, 0.0010459700000000 ] - [ 0.0018897600000000, 0.0000540300000000, 0.0012012400000000 ] - [ 0.0013077200000000, 0.0000722700000000, 0.0001748400000000 ] - [ 0.0010272200000000, 0.0000000000000000, 0.0002182500000000 ] - [ 0.0013077200000000, -0.0000722700000000, 0.0001748400000000 ] - [ 0.0006980400000000, 0.0000804900000000, -0.0002749100000000 ] - [ 0.0003257600000000, 0.0000000000000000, -0.0000494900000000 ] - [ 0.0006980400000000, -0.0000804900000000, -0.0002749100000000 ] - [ 0.0025103200000000, 0.0000000000000000, 0.0003757800000000 ] - [ 0.0016511600000000, 0.0001254400000000, 0.0000394000000000 ] - [ 0.0016511600000000, -0.0001254400000000, 0.0000394000000000 ] - [ 0.0020108500000000, 0.0000000000000000, -0.0001203900000000 ] - [ 0.0009050800000000, 0.0002114200000000, 0.0001053200000000 ] - [ 0.0009050800000000, -0.0002114200000000, 0.0001053200000000 ] - [ 0.0020080000000000, 0.0008385200000000, 0.0023212700000000 ] - [ 0.0011621500000000, 0.0000000000000000, 0.0020862000000000 ] - [ 0.0020080000000000, -0.0008385200000000, 0.0023212700000000 ] - [ 0.0026394200000000, 0.0007097900000000, -0.0046669500000000 ] - [ 0.0023690800000000, 0.0000000000000000, -0.0045216000000000 ] - [ 0.0026394200000000, -0.0007097900000000, -0.0046669500000000 ] - [ 0.0033690200000000, 0.0000000000000000, 0.0000210800000000 ] - [ 0.0037405200000000, 0.0023083600000000, -0.0005108600000000 ] - [ 0.0037405200000000, -0.0023083600000000, -0.0005108600000000 ] - [ 0.0086287600000000, 0.0000000000000000, -0.0022428000000000 ] - [ 0.0012803000000000, 0.0013236700000000, -0.0010199200000000 ] - [ 0.0012803000000000, -0.0013236700000000, -0.0010199200000000 ] - [ -0.0007068600000000, 0.0000000000000000, -0.0030180800000000 ] - [ -0.0003020000000000, 0.0000177600000000, -0.0028776100000000 ] - [ -0.0003020000000000, -0.0000177600000000, -0.0028776100000000 ] - [ 0.0041963100000000, -0.0001707400000000, 0.0021596700000000 ] - [ 0.0032619200000000, 0.0000000000000000, 0.0017533300000000 ] - [ 0.0041963100000000, 0.0001707400000000, 0.0021596700000000 ]- atom: 61 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0038764700000000, -0.0010101300000000, 0.0003909600000000 ] - [ -0.0020788700000000, 0.0000000000000000, 0.0001305100000000 ] - [ -0.0038764700000000, 0.0010101300000000, 0.0003909600000000 ] - [ 0.0039992000000000, 0.0000000000000000, 0.0007023500000000 ] - [ 0.0024382000000000, -0.0004434700000000, 0.0007874500000000 ] - [ 0.0024382000000000, 0.0004434700000000, 0.0007874500000000 ] - [ 0.0019964800000000, 0.0000000000000000, 0.0005231400000000 ] - [ 0.0013663700000000, -0.0001709300000000, 0.0003310200000000 ] - [ 0.0013663700000000, 0.0001709300000000, 0.0003310200000000 ] - [ -0.0029412800000000, 0.0005720000000000, 0.0016209400000000 ] - [ -0.0009112600000000, 0.0000000000000000, 0.0004578400000000 ] - [ -0.0029412800000000, -0.0005720000000000, 0.0016209400000000 ] - [ -0.0275675700000000, 0.0000000000000000, 0.0109984800000000 ] - [ -0.0049859200000000, -0.0007026800000000, -0.0014567900000000 ] - [ -0.0049859200000000, 0.0007026800000000, -0.0014567900000000 ] - [ -0.1007106100000000, 0.0000000000000000, -0.0713357200000000 ] - [ -0.0045379900000000, -0.0040757700000000, -0.0026934000000000 ] - [ -0.0045379900000000, 0.0040757700000000, -0.0026934000000000 ] - [ -0.0018302200000000, 0.0000000000000000, -0.0095491000000000 ] - [ -0.0059304100000000, -0.0012771500000000, -0.0134259600000000 ] - [ -0.0059304100000000, 0.0012771500000000, -0.0134259600000000 ] - [ 0.0004287700000000, -0.0069116400000000, -0.0039602300000000 ] - [ -0.0010745300000000, 0.0000000000000000, -0.0012204800000000 ] - [ 0.0004287700000000, 0.0069116400000000, -0.0039602300000000 ] - [ 0.0037804100000000, -0.0040050900000000, 0.0044184100000000 ] - [ 0.0017280700000000, 0.0000000000000000, 0.0016436400000000 ] - [ 0.0037804100000000, 0.0040050900000000, 0.0044184100000000 ] - [ -0.0050167900000000, -0.0013796800000000, 0.0089612700000000 ] - [ -0.0057667700000000, 0.0000000000000000, 0.0089330900000000 ] - [ -0.0050167900000000, 0.0013796800000000, 0.0089612700000000 ] - [ 0.0031391600000000, 0.0003218700000000, 0.0001150500000000 ] - [ 0.0021160100000000, 0.0000000000000000, -0.0002539300000000 ] - [ 0.0031391600000000, -0.0003218700000000, 0.0001150500000000 ] - [ 0.0013624100000000, 0.0005188900000000, -0.0010308700000000 ] - [ 0.0008163000000000, 0.0000000000000000, -0.0010122400000000 ] - [ 0.0013624100000000, -0.0005188900000000, -0.0010308700000000 ] - [ -0.0027969100000000, 0.0006037500000000, -0.0141668500000000 ] - [ -0.0033712400000000, 0.0000000000000000, -0.0141782100000000 ] - [ -0.0027969100000000, -0.0006037500000000, -0.0141668500000000 ] - [ 0.0057829100000000, 0.0000000000000000, 0.0013676600000000 ] - [ 0.0020285200000000, 0.0008682400000000, -0.0011117300000000 ] - [ 0.0020285200000000, -0.0008682400000000, -0.0011117300000000 ] - [ 0.0031807200000000, 0.0000000000000000, -0.0035292600000000 ] - [ 0.0010421600000000, 0.0006000300000000, 0.0000817100000000 ] - [ 0.0010421600000000, -0.0006000300000000, 0.0000817100000000 ] - [ -0.0064151600000000, 0.0000000000000000, 0.0110564600000000 ] - [ -0.0090709500000000, 0.0010370800000000, 0.0089806000000000 ] - [ -0.0090709500000000, -0.0010370800000000, 0.0089806000000000 ] - [ -0.0077789500000000, 0.0016339900000000, 0.0107279300000000 ] - [ -0.0075173300000000, 0.0000000000000000, 0.0118345300000000 ] - [ -0.0077789500000000, -0.0016339900000000, 0.0107279300000000 ] - [ 0.0131574800000000, 0.0000000000000000, -0.0019211400000000 ] - [ 0.0146253400000000, 0.0009420700000000, -0.0011329400000000 ] - [ 0.0146253400000000, -0.0009420700000000, -0.0011329400000000 ] - [ -0.0086536000000000, 0.0000000000000000, 0.0123805300000000 ] - [ -0.0078417200000000, -0.0003843800000000, 0.0121067300000000 ] - [ -0.0078417200000000, 0.0003843800000000, 0.0121067300000000 ] - [ 0.0146392100000000, -0.0008299100000000, -0.0024187400000000 ] - [ 0.0152294300000000, 0.0000000000000000, -0.0011704000000000 ] - [ 0.0146392100000000, 0.0008299100000000, -0.0024187400000000 ] - [ 0.1570493300000000, 0.0000000000000000, 0.0750511600000000 ] - [ 0.0043514900000000, -0.0011175400000000, 0.0024889800000000 ] - [ 0.0043514900000000, 0.0011175400000000, 0.0024889800000000 ] - [ 0.0144537700000000, 0.0000000000000000, -0.0136614100000000 ] - [ 0.0013822100000000, 0.0003305400000000, -0.0000299900000000 ] - [ 0.0013822100000000, -0.0003305400000000, -0.0000299900000000 ] - [ -0.0024215100000000, 0.0000000000000000, 0.0019423300000000 ] - [ 0.0006347800000000, 0.0003225400000000, -0.0005782600000000 ] - [ 0.0006347800000000, -0.0003225400000000, -0.0005782600000000 ] - [ 0.0030576800000000, 0.0035356100000000, 0.0019159600000000 ] - [ 0.0014153000000000, 0.0000000000000000, -0.0001329100000000 ] - [ 0.0030576800000000, -0.0035356100000000, 0.0019159600000000 ] - [ -0.0029637900000000, 0.0118693000000000, -0.0010213500000000 ] - [ 0.0002839000000000, 0.0000000000000000, 0.0006371800000000 ] - [ -0.0029637900000000, -0.0118693000000000, -0.0010213500000000 ] - [ -0.0229704300000000, 0.0000000000000000, 0.0085166300000000 ] - [ 0.0010902000000000, 0.0018859200000000, 0.0027843000000000 ] - [ 0.0010902000000000, -0.0018859200000000, 0.0027843000000000 ] - [ -0.0061216800000000, 0.0000000000000000, -0.0093491500000000 ] - [ 0.0021856500000000, 0.0016650400000000, -0.0046959800000000 ] - [ 0.0021856500000000, -0.0016650400000000, -0.0046959800000000 ] - [ -0.0004331000000000, 0.0009454600000000, -0.0002830600000000 ] - [ 0.0010306200000000, 0.0000000000000000, -0.0016570900000000 ] - [ -0.0004331000000000, -0.0009454600000000, -0.0002830600000000 ] - [ -0.0013734300000000, 0.0009880000000000, 0.0001644800000000 ] - [ -0.0004202200000000, 0.0000000000000000, 0.0003990400000000 ] - [ -0.0013734300000000, -0.0009880000000000, 0.0001644800000000 ] - [ -0.0011635800000000, 0.0004534400000000, -0.0041120700000000 ] - [ -0.0001600100000000, 0.0000000000000000, -0.0028555900000000 ] - [ -0.0011635800000000, -0.0004534400000000, -0.0041120700000000 ] - [ 0.0070674800000000, 0.0000000000000000, -0.0079846600000000 ] - [ 0.0041868100000000, -0.0007216500000000, 0.0009305000000000 ] - [ 0.0041868100000000, 0.0007216500000000, 0.0009305000000000 ] - [ -0.0015476300000000, 0.0000551900000000, -0.0002769600000000 ] - [ -0.0011095300000000, 0.0000000000000000, -0.0001221800000000 ] - [ -0.0015476300000000, -0.0000551900000000, -0.0002769600000000 ] - [ -0.0007887500000000, -0.0000716600000000, 0.0007473400000000 ] - [ -0.0005095300000000, 0.0000000000000000, 0.0007054300000000 ] - [ -0.0007887500000000, 0.0000716600000000, 0.0007473400000000 ] - [ -0.0023614900000000, -0.0000798600000000, 0.0010705100000000 ] - [ -0.0019886400000000, 0.0000000000000000, 0.0008435800000000 ] - [ -0.0023614900000000, 0.0000798600000000, 0.0010705100000000 ] - [ -0.0017096700000000, 0.0000000000000000, -0.0014240400000000 ] - [ -0.0008545400000000, -0.0001242900000000, -0.0010897300000000 ] - [ -0.0008545400000000, 0.0001242900000000, -0.0010897300000000 ] - [ -0.0015439400000000, 0.0000000000000000, 0.0008106700000000 ] - [ -0.0004481300000000, -0.0002095400000000, 0.0005874800000000 ] - [ -0.0004481300000000, 0.0002095400000000, 0.0005874800000000 ] - [ -0.0017674700000000, -0.0008328700000000, 0.0016512200000000 ] - [ -0.0009259700000000, 0.0000000000000000, 0.0018847900000000 ] - [ -0.0017674700000000, 0.0008328700000000, 0.0016512200000000 ] - [ 0.0012477200000000, -0.0007050000000000, -0.0042124600000000 ] - [ 0.0015157700000000, 0.0000000000000000, -0.0043559600000000 ] - [ 0.0012477200000000, 0.0007050000000000, -0.0042124600000000 ] - [ -0.0005710700000000, 0.0000000000000000, -0.0032165400000000 ] - [ -0.0009198400000000, -0.0022964300000000, -0.0026986200000000 ] - [ -0.0009198400000000, 0.0022964300000000, -0.0026986200000000 ] - [ -0.0086040600000000, 0.0000000000000000, 0.0023956100000000 ] - [ -0.0013345600000000, -0.0013168400000000, 0.0011917000000000 ] - [ -0.0013345600000000, 0.0013168400000000, 0.0011917000000000 ] - [ 0.0024755000000000, 0.0000000000000000, -0.0019213100000000 ] - [ 0.0020726600000000, -0.0000170100000000, -0.0020432800000000 ] - [ 0.0020726600000000, 0.0000170100000000, -0.0020432800000000 ] - [ -0.0026445600000000, 0.0001712900000000, -0.0006670200000000 ] - [ -0.0017078000000000, 0.0000000000000000, -0.0002598800000000 ] - [ -0.0026445600000000, -0.0001712900000000, -0.0006670200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006800500000000, 0.0005932800000000, 0.0003638700000000 ] - [ -0.0003888000000000, -0.0012465700000000, 0.0000869800000000 ] - [ -0.0000865200000000, 0.0005612900000000, -0.0001897800000000 ] - [ 0.0007079200000000, 0.0006549800000000, 0.0006455100000000 ] - [ 0.0009554900000000, -0.0003568300000000, 0.0006097000000000 ] - [ 0.0004707800000000, -0.0003606700000000, 0.0006807700000000 ] - [ -0.0003994900000000, 0.0004498100000000, 0.0000861400000000 ] - [ -0.0003332000000000, -0.0002226000000000, 0.0001028100000000 ] - [ -0.0004604500000000, -0.0002252200000000, 0.0000712200000000 ] - [ 0.0050677000000000, 0.0077998000000000, 0.0020237200000000 ] - [ 0.0007198700000000, -0.0022624800000000, 0.0006461900000000 ] - [ -0.0032826800000000, 0.0074983800000000, -0.0006068200000000 ] - [ -0.0005597200000000, 0.0119383000000000, -0.0010480400000000 ] - [ 0.0000427700000000, -0.0059745400000000, -0.0025963100000000 ] - [ -0.0012212400000000, -0.0059508200000000, 0.0005892600000000 ] - [ -0.0002877100000000, 0.0146183900000000, -0.0009075000000000 ] - [ 0.0003403200000000, -0.0041934400000000, 0.0003030900000000 ] - [ -0.0014824700000000, -0.0041939500000000, -0.0026846900000000 ] - [ -0.0046535200000000, 0.0011393500000000, -0.0141532700000000 ] - [ -0.0031585200000000, -0.0005706300000000, -0.0141709800000000 ] - [ -0.0060699700000000, -0.0005862800000000, -0.0140923700000000 ] - [ 0.0046500700000000, 0.0012885400000000, -0.0012725900000000 ] - [ -0.0008348500000000, -0.0020537100000000, -0.0005917900000000 ] - [ -0.0063107700000000, 0.0012315300000000, 0.0001032500000000 ] - [ 0.0025411700000000, 0.0007786400000000, 0.0044869700000000 ] - [ 0.0008622000000000, -0.0014995300000000, 0.0015465800000000 ] - [ -0.0008188700000000, 0.0007049700000000, -0.0013870000000000 ] - [ -0.0072189400000000, 0.0005325600000000, 0.0076565400000000 ] - [ -0.0074291300000000, -0.0009896300000000, 0.0080413600000000 ] - [ -0.0076519000000000, 0.0005048100000000, 0.0084144000000000 ] - [ -0.0007647700000000, 0.0003664000000000, -0.0011063200000000 ] - [ -0.0006088200000000, -0.0007250000000000, -0.0009991100000000 ] - [ -0.0004583100000000, 0.0003635900000000, -0.0008920300000000 ] - [ -0.0006620200000000, 0.0003052500000000, -0.0010297900000000 ] - [ -0.0005836000000000, -0.0006056000000000, -0.0011979700000000 ] - [ -0.0005064200000000, 0.0003025800000000, -0.0013649500000000 ] - [ -0.0048659800000000, 0.0003873400000000, -0.0142875100000000 ] - [ -0.0046258800000000, -0.0007513000000000, -0.0141283900000000 ] - [ -0.0043884000000000, 0.0003809100000000, -0.0139711700000000 ] - [ -0.0008514400000000, 0.0016071900000000, -0.0005906200000000 ] - [ -0.0029299100000000, -0.0007646300000000, 0.0000298200000000 ] - [ 0.0012220400000000, -0.0007606000000000, -0.0012084300000000 ] - [ 0.0008657000000000, 0.0008216500000000, 0.0015564100000000 ] - [ 0.0000227400000000, -0.0004019600000000, 0.0024559900000000 ] - [ 0.0016970400000000, -0.0004022300000000, 0.0006466000000000 ] - [ -0.0073968000000000, 0.0018028100000000, 0.0080458500000000 ] - [ -0.0080845600000000, -0.0009279900000000, 0.0065338300000000 ] - [ -0.0067675700000000, -0.0009293000000000, 0.0095332000000000 ] - [ -0.0073205800000000, -0.0006073700000000, 0.0116642800000000 ] - [ -0.0074615000000000, 0.0010722500000000, 0.0120472900000000 ] - [ -0.0075917100000000, -0.0005778800000000, 0.0124402600000000 ] - [ 0.0150588500000000, -0.0008816700000000, -0.0008946700000000 ] - [ 0.0147090200000000, 0.0004348600000000, -0.0009986700000000 ] - [ 0.0153753100000000, 0.0004414700000000, -0.0008119800000000 ] - [ -0.0074623400000000, -0.0006472800000000, 0.0120463500000000 ] - [ -0.0071128200000000, 0.0003079600000000, 0.0120580400000000 ] - [ -0.0078019400000000, 0.0003072200000000, 0.0120389400000000 ] - [ 0.0155132500000000, -0.0006024500000000, 0.0001830500000000 ] - [ 0.0150451100000000, 0.0013203500000000, -0.0009022700000000 ] - [ 0.0145724200000000, -0.0005917100000000, -0.0019829200000000 ] - [ -0.0004462200000000, -0.0553697500000000, 0.0000585900000000 ] - [ -0.0009598800000000, 0.0019789100000000, -0.0000292500000000 ] - [ 0.0012712000000000, 0.0019749100000000, 0.0009379400000000 ] - [ 0.0002368100000000, -0.0022534700000000, 0.0005254000000000 ] - [ 0.0003063900000000, 0.0005309800000000, -0.0005046200000000 ] - [ 0.0002057800000000, 0.0005349000000000, 0.0014231500000000 ] - [ -0.0007976600000000, 0.0014336600000000, 0.0003493600000000 ] - [ -0.0018813400000000, 0.0009915200000000, 0.0020840700000000 ] - [ 0.0001958500000000, 0.0009891500000000, -0.0012634000000000 ] - [ -0.0069604100000000, 0.0077958100000000, 0.0062341700000000 ] - [ 0.0003905800000000, 0.0029152600000000, -0.0005270100000000 ] - [ 0.0076383000000000, 0.0077077600000000, -0.0071876700000000 ] - [ -0.0083640800000000, 0.0046601800000000, -0.0042474700000000 ] - [ 0.0002255800000000, 0.0024030900000000, 0.0003463900000000 ] - [ 0.0087163700000000, 0.0046446800000000, 0.0048723200000000 ] - [ 0.0001778600000000, -0.0055561800000000, 0.0019695300000000 ] - [ -0.0005819900000000, 0.0012469100000000, 0.0018899000000000 ] - [ 0.0008038000000000, 0.0012572000000000, 0.0020750800000000 ] - [ 0.0020152300000000, -0.0000511800000000, -0.0043981200000000 ] - [ 0.0012737700000000, 0.0011786400000000, -0.0049806400000000 ] - [ 0.0026008500000000, 0.0011891900000000, -0.0039001400000000 ] - [ -0.0000905800000000, -0.0002628000000000, -0.0006226300000000 ] - [ 0.0014010000000000, 0.0003530500000000, -0.0016061300000000 ] - [ 0.0028967900000000, -0.0002539100000000, -0.0025944700000000 ] - [ -0.0013380100000000, -0.0001587800000000, -0.0003818000000000 ] - [ -0.0000313000000000, 0.0003603600000000, 0.0000878700000000 ] - [ 0.0012751200000000, -0.0001486500000000, 0.0005534800000000 ] - [ 0.0001887200000000, -0.0000254800000000, -0.0033476700000000 ] - [ 0.0008899100000000, 0.0002539700000000, -0.0024592300000000 ] - [ 0.0015943400000000, -0.0000166300000000, -0.0015642700000000 ] - [ 0.0007341600000000, -0.0042407400000000, 0.0006825800000000 ] - [ 0.0012004900000000, 0.0009989900000000, 0.0018088000000000 ] - [ 0.0003267900000000, 0.0009948400000000, -0.0003150200000000 ] - [ 0.0002269200000000, -0.0001130900000000, 0.0004498300000000 ] - [ 0.0001713300000000, 0.0002254200000000, 0.0004621000000000 ] - [ 0.0001176300000000, -0.0001117500000000, 0.0004741900000000 ] - [ 0.0003032800000000, -0.0000925600000000, 0.0004470200000000 ] - [ 0.0002594800000000, 0.0001941700000000, 0.0004613800000000 ] - [ 0.0002173300000000, -0.0000912300000000, 0.0004758400000000 ] - [ -0.0007512100000000, -0.0001138100000000, 0.0004095600000000 ] - [ -0.0008316500000000, 0.0002284100000000, 0.0003977100000000 ] - [ -0.0009093100000000, -0.0001127800000000, 0.0003835400000000 ] - [ 0.0003993400000000, -0.0005306400000000, -0.0005247300000000 ] - [ 0.0007519200000000, 0.0002450100000000, -0.0003580900000000 ] - [ 0.0000474800000000, 0.0002469300000000, -0.0006913500000000 ] - [ 0.0002282400000000, -0.0004175700000000, 0.0003453700000000 ] - [ 0.0005817300000000, 0.0002171100000000, 0.0001784400000000 ] - [ -0.0001223900000000, 0.0002183000000000, 0.0005132200000000 ] - [ 0.0007167000000000, -0.0005922900000000, 0.0019759300000000 ] - [ 0.0001197900000000, 0.0012287900000000, 0.0019849500000000 ] - [ -0.0004697200000000, -0.0005903700000000, 0.0019949000000000 ] - [ 0.0020221100000000, -0.0003548000000000, -0.0044918800000000 ] - [ 0.0019429800000000, 0.0007153400000000, -0.0044391200000000 ] - [ 0.0018634400000000, -0.0003510800000000, -0.0043858700000000 ] - [ 0.0014055900000000, -0.0017597900000000, -0.0016022700000000 ] - [ 0.0033676700000000, 0.0019934100000000, -0.0007315300000000 ] - [ -0.0005385900000000, 0.0019686200000000, -0.0024751700000000 ] - [ -0.0000291400000000, -0.0020759400000000, 0.0000839100000000 ] - [ 0.0012067400000000, 0.0010617300000000, -0.0007739500000000 ] - [ -0.0012572500000000, 0.0010522100000000, 0.0009416000000000 ] - [ 0.0008770100000000, -0.0004442100000000, -0.0024665800000000 ] - [ 0.0010468900000000, 0.0002354300000000, -0.0024703200000000 ] - [ 0.0007219900000000, 0.0002386700000000, -0.0024487700000000 ] - [ 0.0006624500000000, -0.0001235000000000, 0.0006768900000000 ] - [ 0.0007773200000000, 0.0002174900000000, 0.0007467300000000 ] - [ 0.0008941300000000, -0.0001205800000000, 0.0008171300000000 ]- atom: 61 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0017947500000000, 0.0008770800000000, -0.0052934800000000 ] - [ 0.0002847700000000, 0.0000000000000000, -0.0006179600000000 ] - [ 0.0017947500000000, -0.0008770800000000, -0.0052934800000000 ] - [ 0.0006518400000000, 0.0000000000000000, 0.0007995100000000 ] - [ 0.0003424400000000, 0.0000412800000000, 0.0006437600000000 ] - [ 0.0003424400000000, -0.0000412800000000, 0.0006437600000000 ] - [ -0.0019046300000000, 0.0000000000000000, -0.0003201200000000 ] - [ -0.0012961300000000, 0.0002088300000000, -0.0000458900000000 ] - [ -0.0012961300000000, -0.0002088300000000, -0.0000458900000000 ] - [ 0.0004541600000000, -0.0004533100000000, 0.0050358600000000 ] - [ 0.0011452300000000, 0.0000000000000000, 0.0010845100000000 ] - [ 0.0004541600000000, 0.0004533100000000, 0.0050358600000000 ] - [ 0.0159409000000000, 0.0000000000000000, -0.0089606000000000 ] - [ -0.0007130800000000, -0.0071705400000000, -0.0009498900000000 ] - [ -0.0007130800000000, 0.0071705400000000, -0.0009498900000000 ] - [ 0.0342375600000000, 0.0000000000000000, 0.0583129900000000 ] - [ 0.0018853800000000, 0.0061146000000000, 0.0003909000000000 ] - [ 0.0018853800000000, -0.0061146000000000, 0.0003909000000000 ] - [ -0.0022339600000000, 0.0000000000000000, -0.0309041500000000 ] - [ -0.0030302100000000, 0.0009182600000000, -0.0161754200000000 ] - [ -0.0030302100000000, -0.0009182600000000, -0.0161754200000000 ] - [ 0.0025802600000000, -0.0022287700000000, 0.0081222200000000 ] - [ 0.0000020100000000, 0.0000000000000000, 0.0007425100000000 ] - [ 0.0025802600000000, 0.0022287700000000, 0.0081222200000000 ] - [ -0.0038251400000000, 0.0062903600000000, -0.0009232900000000 ] - [ 0.0000084500000000, 0.0000000000000000, 0.0015071600000000 ] - [ -0.0038251400000000, -0.0062903600000000, -0.0009232900000000 ] - [ -0.0075291500000000, 0.0007000900000000, 0.0055375100000000 ] - [ -0.0078757900000000, 0.0000000000000000, 0.0072980800000000 ] - [ -0.0075291500000000, -0.0007000900000000, 0.0055375100000000 ] - [ -0.0019860400000000, -0.0000267600000000, -0.0012576900000000 ] - [ -0.0015868500000000, 0.0000000000000000, -0.0012292100000000 ] - [ -0.0019860400000000, 0.0000267600000000, -0.0012576900000000 ] - [ -0.0010879100000000, -0.0000389500000000, -0.0013562600000000 ] - [ -0.0010599900000000, 0.0000000000000000, -0.0013671700000000 ] - [ -0.0010879100000000, 0.0000389500000000, -0.0013562600000000 ] - [ -0.0058297300000000, -0.0005228000000000, -0.0143603800000000 ] - [ -0.0054595400000000, 0.0000000000000000, -0.0141829400000000 ] - [ -0.0058297300000000, 0.0005228000000000, -0.0143603800000000 ] - [ -0.0019503800000000, 0.0000000000000000, 0.0012498800000000 ] - [ -0.0017114300000000, -0.0000979300000000, -0.0004367100000000 ] - [ -0.0017114300000000, 0.0000979300000000, -0.0004367100000000 ] - [ 0.0019728000000000, 0.0000000000000000, -0.0000737800000000 ] - [ 0.0010415200000000, 0.0000132100000000, 0.0014988700000000 ] - [ 0.0010415200000000, -0.0000132100000000, 0.0014988700000000 ] - [ -0.0169135300000000, 0.0000000000000000, 0.0019045900000000 ] - [ -0.0074916600000000, -0.0008900300000000, 0.0075869700000000 ] - [ -0.0074916600000000, 0.0008900300000000, 0.0075869700000000 ] - [ -0.0075120900000000, -0.0009192900000000, 0.0144175900000000 ] - [ -0.0076034900000000, 0.0000000000000000, 0.0125512600000000 ] - [ -0.0075120900000000, 0.0009192900000000, 0.0144175900000000 ] - [ 0.0158894300000000, 0.0000000000000000, 0.0008897800000000 ] - [ 0.0150975900000000, -0.0005215300000000, -0.0003361400000000 ] - [ 0.0150975900000000, 0.0005215300000000, -0.0003361400000000 ] - [ -0.0062802500000000, 0.0000000000000000, 0.0134503300000000 ] - [ -0.0072133900000000, 0.0002767100000000, 0.0123436800000000 ] - [ -0.0072133900000000, -0.0002767100000000, 0.0123436800000000 ] - [ 0.0160863400000000, 0.0013874700000000, -0.0001721900000000 ] - [ 0.0152548200000000, 0.0000000000000000, -0.0007510500000000 ] - [ 0.0160863400000000, -0.0013874700000000, -0.0001721900000000 ] - [ -0.0466877900000000, 0.0000000000000000, -0.1365120100000000 ] - [ -0.0011974600000000, 0.0003048000000000, -0.0028534700000000 ] - [ -0.0011974600000000, -0.0003048000000000, -0.0028534700000000 ] - [ 0.0007435700000000, 0.0000000000000000, 0.0321952200000000 ] - [ -0.0003781300000000, -0.0006320200000000, 0.0016332500000000 ] - [ -0.0003781300000000, 0.0006320200000000, 0.0016332500000000 ] - [ -0.0207981500000000, 0.0000000000000000, 0.0304016400000000 ] - [ -0.0026402900000000, 0.0009170400000000, 0.0032212800000000 ] - [ -0.0026402900000000, -0.0009170400000000, 0.0032212800000000 ] - [ -0.0084645300000000, 0.0167121100000000, 0.0022960500000000 ] - [ -0.0005096800000000, 0.0000000000000000, -0.0013194000000000 ] - [ -0.0084645300000000, -0.0167121100000000, 0.0022960500000000 ] - [ 0.0076830400000000, -0.0148198100000000, -0.0012157300000000 ] - [ 0.0008057500000000, 0.0000000000000000, -0.0003595400000000 ] - [ 0.0076830400000000, 0.0148198100000000, -0.0012157300000000 ] - [ -0.0106265500000000, 0.0000000000000000, -0.0046633200000000 ] - [ -0.0003363900000000, 0.0002716800000000, 0.0001448600000000 ] - [ -0.0003363900000000, -0.0002716800000000, 0.0001448600000000 ] - [ 0.0174942600000000, 0.0000000000000000, 0.0067982500000000 ] - [ 0.0019943100000000, -0.0018843000000000, -0.0038942700000000 ] - [ 0.0019943100000000, 0.0018843000000000, -0.0038942700000000 ] - [ 0.0006341800000000, 0.0001936300000000, -0.0013224200000000 ] - [ 0.0012698200000000, 0.0000000000000000, -0.0013751600000000 ] - [ 0.0006341800000000, -0.0001936300000000, -0.0013224200000000 ] - [ 0.0004272400000000, -0.0000774200000000, -0.0028789800000000 ] - [ 0.0000549300000000, 0.0000000000000000, -0.0006364600000000 ] - [ 0.0004272400000000, 0.0000774200000000, -0.0028789800000000 ] - [ 0.0026563800000000, -0.0006652800000000, -0.0001697600000000 ] - [ 0.0013809900000000, 0.0000000000000000, -0.0020835700000000 ] - [ 0.0026563800000000, 0.0006652800000000, -0.0001697600000000 ] - [ 0.0131659300000000, 0.0000000000000000, 0.0252339000000000 ] - [ 0.0009583500000000, 0.0005653900000000, 0.0011640000000000 ] - [ 0.0009583500000000, -0.0005653900000000, 0.0011640000000000 ] - [ 0.0006415400000000, 0.0000202100000000, 0.0007007600000000 ] - [ 0.0005535900000000, 0.0000000000000000, 0.0006907600000000 ] - [ 0.0006415400000000, -0.0000202100000000, 0.0007007600000000 ] - [ 0.0008310500000000, 0.0000382300000000, 0.0005553200000000 ] - [ 0.0006550700000000, 0.0000000000000000, 0.0004557100000000 ] - [ 0.0008310500000000, -0.0000382300000000, 0.0005553200000000 ] - [ 0.0000281900000000, 0.0000287800000000, -0.0000939300000000 ] - [ -0.0002033400000000, 0.0000000000000000, 0.0000973100000000 ] - [ 0.0000281900000000, -0.0000287800000000, -0.0000939300000000 ] - [ 0.0007998700000000, 0.0000000000000000, -0.0003375300000000 ] - [ 0.0007865300000000, -0.0000142100000000, -0.0003448800000000 ] - [ 0.0007865300000000, 0.0000142100000000, -0.0003448800000000 ] - [ 0.0004339200000000, 0.0000000000000000, 0.0004265900000000 ] - [ 0.0004429300000000, 0.0000172600000000, 0.0003417100000000 ] - [ 0.0004429300000000, -0.0000172600000000, 0.0003417100000000 ] - [ 0.0005989700000000, 0.0000369400000000, 0.0020285400000000 ] - [ 0.0004286200000000, 0.0000000000000000, 0.0020669700000000 ] - [ 0.0005989700000000, -0.0000369400000000, 0.0020285400000000 ] - [ 0.0019198900000000, 0.0000681400000000, -0.0041904500000000 ] - [ 0.0020544800000000, 0.0000000000000000, -0.0043370400000000 ] - [ 0.0019198900000000, -0.0000681400000000, -0.0041904500000000 ] - [ 0.0041057000000000, 0.0000000000000000, -0.0029268500000000 ] - [ 0.0020279600000000, 0.0004406100000000, -0.0016498400000000 ] - [ 0.0020279600000000, -0.0004406100000000, -0.0016498400000000 ] - [ -0.0023112200000000, 0.0000000000000000, -0.0006163500000000 ] - [ 0.0002556300000000, 0.0003194200000000, -0.0002214400000000 ] - [ 0.0002556300000000, -0.0003194200000000, -0.0002214400000000 ] - [ -0.0000899800000000, 0.0000000000000000, 0.0006661900000000 ] - [ 0.0004739100000000, -0.0000154200000000, -0.0023022300000000 ] - [ 0.0004739100000000, 0.0000154200000000, -0.0023022300000000 ] - [ 0.0021260000000000, -0.0001770600000000, 0.0015595400000000 ] - [ 0.0017092400000000, 0.0000000000000000, 0.0011953000000000 ] - [ 0.0021260000000000, 0.0001770600000000, 0.0015595400000000 ]- atom: 61 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0025904400000000, -0.0009157800000000, 0.0054372700000000 ] - [ -0.0010712800000000, 0.0000000000000000, 0.0007900300000000 ] - [ -0.0025904400000000, 0.0009157800000000, 0.0054372700000000 ] - [ 0.0007834000000000, 0.0000000000000000, 0.0004972500000000 ] - [ 0.0010942500000000, -0.0000415500000000, 0.0006486400000000 ] - [ 0.0010942500000000, 0.0000415500000000, 0.0006486400000000 ] - [ 0.0011250000000000, 0.0000000000000000, 0.0004970200000000 ] - [ 0.0005151300000000, -0.0002096500000000, 0.0002233000000000 ] - [ 0.0005151300000000, 0.0002096500000000, 0.0002233000000000 ] - [ 0.0010344300000000, 0.0005234600000000, -0.0036787600000000 ] - [ 0.0002841500000000, 0.0000000000000000, 0.0002104200000000 ] - [ 0.0010344300000000, -0.0005234600000000, -0.0036787600000000 ] - [ -0.0181516900000000, 0.0000000000000000, 0.0085574200000000 ] - [ -0.0005244400000000, 0.0071110900000000, -0.0010405500000000 ] - [ -0.0005244400000000, -0.0071110900000000, -0.0010405500000000 ] - [ -0.0384992800000000, 0.0000000000000000, -0.0627801900000000 ] - [ -0.0030567700000000, -0.0060599600000000, -0.0027983000000000 ] - [ -0.0030567700000000, 0.0060599600000000, -0.0027983000000000 ] - [ -0.0068580500000000, 0.0000000000000000, 0.0025732600000000 ] - [ -0.0062165200000000, -0.0009307300000000, -0.0121060900000000 ] - [ -0.0062165200000000, 0.0009307300000000, -0.0121060900000000 ] - [ -0.0042678100000000, 0.0022617700000000, -0.0092355500000000 ] - [ -0.0016801700000000, 0.0000000000000000, -0.0019158000000000 ] - [ -0.0042678100000000, -0.0022617700000000, -0.0092355500000000 ] - [ 0.0055284000000000, -0.0062942600000000, 0.0039634300000000 ] - [ 0.0017240500000000, 0.0000000000000000, 0.0015753900000000 ] - [ 0.0055284000000000, 0.0062942600000000, 0.0039634300000000 ] - [ -0.0073124900000000, -0.0007181100000000, 0.0105473000000000 ] - [ -0.0069654000000000, 0.0000000000000000, 0.0087914000000000 ] - [ -0.0073124900000000, 0.0007181100000000, 0.0105473000000000 ] - [ 0.0007947800000000, 0.0000266200000000, -0.0007354300000000 ] - [ 0.0003906300000000, 0.0000000000000000, -0.0007708400000000 ] - [ 0.0007947800000000, -0.0000266200000000, -0.0007354300000000 ] - [ -0.0000719000000000, 0.0000392800000000, -0.0010425100000000 ] - [ -0.0001063000000000, 0.0000000000000000, -0.0010272100000000 ] - [ -0.0000719000000000, -0.0000392800000000, -0.0010425100000000 ] - [ -0.0034121600000000, 0.0005143400000000, -0.0138916200000000 ] - [ -0.0037794600000000, 0.0000000000000000, -0.0140680200000000 ] - [ -0.0034121600000000, -0.0005143400000000, -0.0138916200000000 ] - [ 0.0003019700000000, 0.0000000000000000, -0.0024084100000000 ] - [ 0.0000508600000000, 0.0001025500000000, -0.0007536500000000 ] - [ 0.0000508600000000, -0.0001025500000000, -0.0007536500000000 ] - [ -0.0002305400000000, 0.0000000000000000, 0.0031008300000000 ] - [ 0.0006962100000000, -0.0000131700000000, 0.0015748600000000 ] - [ 0.0006962100000000, 0.0000131700000000, 0.0015748600000000 ] - [ 0.0018960600000000, 0.0000000000000000, 0.0141175300000000 ] - [ -0.0073735000000000, 0.0008812800000000, 0.0085083500000000 ] - [ -0.0073735000000000, -0.0008812800000000, 0.0085083500000000 ] - [ -0.0074241300000000, 0.0009427400000000, 0.0096968300000000 ] - [ -0.0073216300000000, 0.0000000000000000, 0.0115503200000000 ] - [ -0.0074241300000000, -0.0009427400000000, 0.0096968300000000 ] - [ 0.0141563100000000, 0.0000000000000000, -0.0027228200000000 ] - [ 0.0149849300000000, 0.0005351700000000, -0.0014773700000000 ] - [ 0.0149849300000000, -0.0005351700000000, -0.0014773700000000 ] - [ -0.0086255600000000, 0.0000000000000000, 0.0106688300000000 ] - [ -0.0077076300000000, -0.0002739600000000, 0.0117580200000000 ] - [ -0.0077076300000000, 0.0002739600000000, 0.0117580200000000 ] - [ 0.0140120400000000, -0.0013673900000000, -0.0016456400000000 ] - [ 0.0148340900000000, 0.0000000000000000, -0.0010628800000000 ] - [ 0.0140120400000000, 0.0013673900000000, -0.0016456400000000 ] - [ 0.0510441600000000, 0.0000000000000000, 0.1373231400000000 ] - [ 0.0015520300000000, -0.0003208500000000, 0.0037586300000000 ] - [ 0.0015520300000000, 0.0003208500000000, 0.0037586300000000 ] - [ -0.0003030400000000, 0.0000000000000000, -0.0315421500000000 ] - [ 0.0008883700000000, 0.0006315100000000, -0.0006879500000000 ] - [ 0.0008883700000000, -0.0006315100000000, -0.0006879500000000 ] - [ 0.0188855400000000, 0.0000000000000000, -0.0291534400000000 ] - [ 0.0009688400000000, -0.0009055900000000, -0.0024155700000000 ] - [ 0.0009688400000000, 0.0009055900000000, -0.0024155700000000 ] - [ 0.0091753800000000, -0.0164727400000000, -0.0033661600000000 ] - [ 0.0012989900000000, 0.0000000000000000, 0.0002577400000000 ] - [ 0.0091753800000000, 0.0164727400000000, -0.0033661600000000 ] - [ -0.0071235400000000, 0.0147566700000000, 0.0019779400000000 ] - [ -0.0003435400000000, 0.0000000000000000, 0.0010522300000000 ] - [ -0.0071235400000000, -0.0147566700000000, 0.0019779400000000 ] - [ 0.0109132300000000, 0.0000000000000000, 0.0085352800000000 ] - [ 0.0005682600000000, -0.0002717900000000, 0.0038133000000000 ] - [ 0.0005682600000000, 0.0002717900000000, 0.0038133000000000 ] - [ -0.0136663700000000, 0.0000000000000000, -0.0157248400000000 ] - [ 0.0018957500000000, 0.0018757300000000, -0.0049710600000000 ] - [ 0.0018957500000000, -0.0018757300000000, -0.0049710600000000 ] - [ 0.0021753900000000, -0.0001948900000000, -0.0019087400000000 ] - [ 0.0015338200000000, 0.0000000000000000, -0.0018420900000000 ] - [ 0.0021753900000000, 0.0001948900000000, -0.0019087400000000 ] - [ -0.0004836300000000, 0.0000773900000000, 0.0030528900000000 ] - [ -0.0001173200000000, 0.0000000000000000, 0.0008137300000000 ] - [ -0.0004836300000000, -0.0000773900000000, 0.0030528900000000 ] - [ -0.0008775500000000, 0.0006673900000000, -0.0047314800000000 ] - [ 0.0003948800000000, 0.0000000000000000, -0.0028326800000000 ] - [ -0.0008775500000000, -0.0006673900000000, -0.0047314800000000 ] - [ -0.0112487600000000, 0.0000000000000000, -0.0232695400000000 ] - [ 0.0006012400000000, -0.0005654800000000, 0.0003189100000000 ] - [ 0.0006012400000000, 0.0005654800000000, 0.0003189100000000 ] - [ -0.0003100500000000, -0.0000197700000000, 0.0002193700000000 ] - [ -0.0002216700000000, 0.0000000000000000, 0.0002292800000000 ] - [ -0.0003100500000000, 0.0000197700000000, 0.0002193700000000 ] - [ -0.0003174000000000, -0.0000367900000000, 0.0003754300000000 ] - [ -0.0001420500000000, 0.0000000000000000, 0.0004729900000000 ] - [ -0.0003174000000000, 0.0000367900000000, 0.0003754300000000 ] - [ -0.0016959100000000, -0.0000276400000000, 0.0008867400000000 ] - [ -0.0014647200000000, 0.0000000000000000, 0.0006961200000000 ] - [ -0.0016959100000000, 0.0000276400000000, 0.0008867400000000 ] - [ -0.0000180900000000, 0.0000000000000000, -0.0007205400000000 ] - [ -0.0000019500000000, 0.0000146000000000, -0.0007119000000000 ] - [ -0.0000019500000000, -0.0000146000000000, -0.0007119000000000 ] - [ 0.0000148000000000, 0.0000000000000000, 0.0002747400000000 ] - [ 0.0000077800000000, -0.0000170000000000, 0.0003560100000000 ] - [ 0.0000077800000000, 0.0000170000000000, 0.0003560100000000 ] - [ -0.0003791500000000, -0.0000384100000000, 0.0019404700000000 ] - [ -0.0002030000000000, 0.0000000000000000, 0.0019040500000000 ] - [ -0.0003791500000000, 0.0000384100000000, 0.0019404700000000 ] - [ 0.0019599200000000, -0.0000665300000000, -0.0046804000000000 ] - [ 0.0018266000000000, 0.0000000000000000, -0.0045362200000000 ] - [ 0.0019599200000000, 0.0000665300000000, -0.0046804000000000 ] - [ -0.0012815000000000, 0.0000000000000000, -0.0003281300000000 ] - [ 0.0007606800000000, -0.0004599200000000, -0.0015838600000000 ] - [ 0.0007606800000000, 0.0004599200000000, -0.0015838600000000 ] - [ 0.0021815900000000, 0.0000000000000000, 0.0008180200000000 ] - [ -0.0003284500000000, -0.0003278300000000, 0.0004115100000000 ] - [ -0.0003284500000000, 0.0003278300000000, 0.0004115100000000 ] - [ 0.0018875600000000, 0.0000000000000000, -0.0055285500000000 ] - [ 0.0013112700000000, 0.0000196600000000, -0.0026088600000000 ] - [ 0.0013112700000000, -0.0000196600000000, -0.0026088600000000 ] - [ -0.0006016700000000, 0.0001792700000000, -0.0000788000000000 ] - [ -0.0001751100000000, 0.0000000000000000, 0.0002894200000000 ] - [ -0.0006016700000000, -0.0001792700000000, -0.0000788000000000 ]- atom: 64 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0028545300000000, -0.0022178100000000, 0.0016002200000000 ] - [ 0.0006647600000000, 0.0000000000000000, 0.0001173100000000 ] - [ 0.0028545300000000, 0.0022178100000000, 0.0016002200000000 ] - [ -0.0007882200000000, 0.0000000000000000, 0.0003539700000000 ] - [ -0.0001500500000000, 0.0003273000000000, 0.0004965100000000 ] - [ -0.0001500500000000, -0.0003273000000000, 0.0004965100000000 ] - [ -0.0024903600000000, 0.0000000000000000, -0.0000432100000000 ] - [ -0.0016070500000000, 0.0002211100000000, 0.0000156200000000 ] - [ -0.0016070500000000, -0.0002211100000000, 0.0000156200000000 ] - [ 0.0014735600000000, -0.0002233200000000, -0.0003084600000000 ] - [ 0.0012156400000000, 0.0000000000000000, 0.0008489600000000 ] - [ 0.0014735600000000, 0.0002233200000000, -0.0003084600000000 ] - [ 0.0016335200000000, 0.0000000000000000, 0.0046306800000000 ] - [ 0.0016848600000000, 0.0001333400000000, 0.0007297200000000 ] - [ 0.0016848600000000, -0.0001333400000000, 0.0007297200000000 ] - [ 0.0755158900000000, 0.0000000000000000, -0.0816418900000000 ] - [ 0.0023521300000000, 0.0021313900000000, -0.0018085800000000 ] - [ 0.0023521300000000, -0.0021313900000000, -0.0018085800000000 ] - [ 0.0064931300000000, 0.0000000000000000, -0.0168035400000000 ] - [ -0.0015978500000000, 0.0015257100000000, -0.0146625600000000 ] - [ -0.0015978500000000, -0.0015257100000000, -0.0146625600000000 ] - [ -0.0001246100000000, 0.0018951200000000, 0.0018294500000000 ] - [ -0.0000191400000000, 0.0000000000000000, -0.0001328000000000 ] - [ -0.0001246100000000, -0.0018951200000000, 0.0018294500000000 ] - [ -0.0008054200000000, 0.0057213000000000, 0.0007825000000000 ] - [ 0.0004634300000000, 0.0000000000000000, 0.0017933200000000 ] - [ -0.0008054200000000, -0.0057213000000000, 0.0007825000000000 ] - [ -0.0090398700000000, 0.0037521200000000, 0.0067428700000000 ] - [ -0.0081504100000000, 0.0000000000000000, 0.0074235200000000 ] - [ -0.0090398700000000, -0.0037521200000000, 0.0067428700000000 ] - [ -0.0030292100000000, -0.0000555900000000, -0.0015314400000000 ] - [ -0.0021071300000000, 0.0000000000000000, -0.0012838300000000 ] - [ -0.0030292100000000, 0.0000555900000000, -0.0015314400000000 ] - [ -0.0019917200000000, -0.0003164000000000, -0.0020028000000000 ] - [ -0.0015173700000000, 0.0000000000000000, -0.0017151000000000 ] - [ -0.0019917200000000, 0.0003164000000000, -0.0020028000000000 ] - [ -0.0064573700000000, -0.0006772600000000, -0.0137235600000000 ] - [ -0.0058182800000000, 0.0000000000000000, -0.0139237900000000 ] - [ -0.0064573700000000, 0.0006772600000000, -0.0137235600000000 ] - [ -0.0029417500000000, 0.0000000000000000, -0.0018670100000000 ] - [ -0.0017614000000000, -0.0001791600000000, -0.0010207800000000 ] - [ -0.0017614000000000, 0.0001791600000000, -0.0010207800000000 ] - [ -0.0052216600000000, 0.0000000000000000, -0.0018555200000000 ] - [ -0.0001850100000000, -0.0007394900000000, 0.0005234700000000 ] - [ -0.0001850100000000, 0.0007394900000000, 0.0005234700000000 ] - [ -0.0088444700000000, 0.0000000000000000, 0.0116927800000000 ] - [ -0.0078160700000000, -0.0008055800000000, 0.0089928400000000 ] - [ -0.0078160700000000, 0.0008055800000000, 0.0089928400000000 ] - [ -0.0064312500000000, -0.0045331700000000, 0.0143489000000000 ] - [ -0.0078267400000000, 0.0000000000000000, 0.0120365100000000 ] - [ -0.0064312500000000, 0.0045331700000000, 0.0143489000000000 ] - [ 0.0232768900000000, 0.0000000000000000, 0.0036119600000000 ] - [ 0.0149738000000000, -0.0014775700000000, -0.0006770000000000 ] - [ 0.0149738000000000, 0.0014775700000000, -0.0006770000000000 ] - [ -0.0057660300000000, 0.0000000000000000, 0.0112469100000000 ] - [ -0.0069843100000000, 0.0002992000000000, 0.0119315200000000 ] - [ -0.0069843100000000, -0.0002992000000000, 0.0119315200000000 ] - [ 0.0160220000000000, 0.0006824500000000, -0.0011188100000000 ] - [ 0.0152979100000000, 0.0000000000000000, -0.0009738600000000 ] - [ 0.0160220000000000, -0.0006824500000000, -0.0011188100000000 ] - [ -0.0138556700000000, 0.0000000000000000, -0.0010361700000000 ] - [ -0.0009587500000000, -0.0000487400000000, -0.0003480700000000 ] - [ -0.0009587500000000, 0.0000487400000000, -0.0003480700000000 ] - [ -0.1123780800000000, 0.0000000000000000, 0.0871462300000000 ] - [ -0.0022143100000000, 0.0009900100000000, 0.0018261600000000 ] - [ -0.0022143100000000, -0.0009900100000000, 0.0018261600000000 ] - [ -0.0063468200000000, 0.0000000000000000, -0.0009365800000000 ] - [ -0.0030905100000000, 0.0007656400000000, 0.0004531000000000 ] - [ -0.0030905100000000, -0.0007656400000000, 0.0004531000000000 ] - [ -0.0009150900000000, -0.0004305400000000, -0.0021236200000000 ] - [ -0.0003516200000000, 0.0000000000000000, -0.0010704900000000 ] - [ -0.0009150900000000, 0.0004305400000000, -0.0021236200000000 ] - [ 0.0008025200000000, -0.0072025600000000, -0.0014831300000000 ] - [ -0.0000563400000000, 0.0000000000000000, 0.0002253200000000 ] - [ 0.0008025200000000, 0.0072025600000000, -0.0014831300000000 ] - [ 0.0017752500000000, 0.0000000000000000, -0.0023028500000000 ] - [ -0.0006644600000000, -0.0009339100000000, 0.0013659400000000 ] - [ -0.0006644600000000, 0.0009339100000000, 0.0013659400000000 ] - [ 0.0215247500000000, 0.0000000000000000, -0.0060196100000000 ] - [ 0.0013470800000000, -0.0014976300000000, -0.0044101800000000 ] - [ 0.0013470800000000, 0.0014976300000000, -0.0044101800000000 ] - [ 0.0016743200000000, -0.0004872600000000, -0.0016031000000000 ] - [ 0.0012323600000000, 0.0000000000000000, -0.0012940300000000 ] - [ 0.0016743200000000, 0.0004872600000000, -0.0016031000000000 ] - [ 0.0003787900000000, -0.0008224300000000, -0.0012338100000000 ] - [ 0.0000174000000000, 0.0000000000000000, -0.0002879900000000 ] - [ 0.0003787900000000, 0.0008224300000000, -0.0012338100000000 ] - [ 0.0021254100000000, -0.0006719900000000, -0.0015258500000000 ] - [ 0.0014174600000000, 0.0000000000000000, -0.0023278500000000 ] - [ 0.0021254100000000, 0.0006719900000000, -0.0015258500000000 ] - [ -0.0009666700000000, 0.0000000000000000, -0.0019809300000000 ] - [ -0.0003454100000000, 0.0009103400000000, -0.0009409900000000 ] - [ -0.0003454100000000, -0.0009103400000000, -0.0009409900000000 ] - [ 0.0012159900000000, -0.0000429200000000, 0.0011998100000000 ] - [ 0.0009362900000000, 0.0000000000000000, 0.0009794000000000 ] - [ 0.0012159900000000, 0.0000429200000000, 0.0011998100000000 ] - [ 0.0011057000000000, 0.0000201700000000, 0.0004131100000000 ] - [ 0.0008184700000000, 0.0000000000000000, 0.0004210600000000 ] - [ 0.0011057000000000, -0.0000201700000000, 0.0004131100000000 ] - [ 0.0005495000000000, 0.0000326500000000, -0.0005071200000000 ] - [ 0.0001155000000000, 0.0000000000000000, -0.0001789500000000 ] - [ 0.0005495000000000, -0.0000326500000000, -0.0005071200000000 ] - [ 0.0014745700000000, 0.0000000000000000, -0.0000222800000000 ] - [ 0.0010206200000000, -0.0000583300000000, -0.0002348900000000 ] - [ 0.0010206200000000, 0.0000583300000000, -0.0002348900000000 ] - [ 0.0013404400000000, 0.0000000000000000, 0.0007812200000000 ] - [ 0.0006994400000000, 0.0001465900000000, 0.0005880100000000 ] - [ 0.0006994400000000, -0.0001465900000000, 0.0005880100000000 ] - [ 0.0007515700000000, 0.0003274100000000, 0.0023538900000000 ] - [ 0.0005549600000000, 0.0000000000000000, 0.0022269300000000 ] - [ 0.0007515700000000, -0.0003274100000000, 0.0023538900000000 ] - [ 0.0028998300000000, 0.0008900500000000, -0.0042615900000000 ] - [ 0.0024127000000000, 0.0000000000000000, -0.0042536800000000 ] - [ 0.0028998300000000, -0.0008900500000000, -0.0042615900000000 ] - [ 0.0017698000000000, 0.0000000000000000, -0.0021908200000000 ] - [ 0.0016054600000000, 0.0000439300000000, -0.0020158800000000 ] - [ 0.0016054600000000, -0.0000439300000000, -0.0020158800000000 ] - [ 0.0013256900000000, 0.0000000000000000, 0.0022052700000000 ] - [ 0.0001731100000000, 0.0001795900000000, 0.0007546900000000 ] - [ 0.0001731100000000, -0.0001795900000000, 0.0007546900000000 ] - [ 0.0110578600000000, 0.0000000000000000, -0.0038277900000000 ] - [ 0.0025255300000000, 0.0013289900000000, -0.0019195300000000 ] - [ 0.0025255300000000, -0.0013289900000000, -0.0019195300000000 ] - [ 0.0033814000000000, -0.0005799600000000, 0.0019509800000000 ] - [ 0.0022172000000000, 0.0000000000000000, 0.0013541200000000 ] - [ 0.0033814000000000, 0.0005799600000000, 0.0019509800000000 ]- atom: 64 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0035582600000000, 0.0023246000000000, -0.0014852500000000 ] - [ -0.0014404300000000, 0.0000000000000000, 0.0000604100000000 ] - [ -0.0035582600000000, -0.0023246000000000, -0.0014852500000000 ] - [ 0.0022081300000000, 0.0000000000000000, 0.0009370100000000 ] - [ 0.0015762500000000, -0.0003261200000000, 0.0007932700000000 ] - [ 0.0015762500000000, 0.0003261200000000, 0.0007932700000000 ] - [ 0.0017074300000000, 0.0000000000000000, 0.0002220400000000 ] - [ 0.0008185200000000, -0.0002227800000000, 0.0001622100000000 ] - [ 0.0008185200000000, 0.0002227800000000, 0.0001622100000000 ] - [ -0.0000279500000000, 0.0002214400000000, 0.0015912100000000 ] - [ 0.0002245900000000, 0.0000000000000000, 0.0004428000000000 ] - [ -0.0000279500000000, -0.0002214400000000, 0.0015912100000000 ] - [ -0.0027789200000000, 0.0000000000000000, -0.0066312800000000 ] - [ -0.0028806000000000, -0.0001247900000000, -0.0027191500000000 ] - [ -0.0028806000000000, 0.0001247900000000, -0.0027191500000000 ] - [ -0.0771242400000000, 0.0000000000000000, 0.0817990300000000 ] - [ -0.0035091100000000, -0.0020985100000000, -0.0005864500000000 ] - [ -0.0035091100000000, 0.0020985100000000, -0.0005864500000000 ] - [ -0.0164339400000000, 0.0000000000000000, -0.0122596100000000 ] - [ -0.0076485300000000, -0.0015185300000000, -0.0136108800000000 ] - [ -0.0076485300000000, 0.0015185300000000, -0.0136108800000000 ] - [ -0.0015844100000000, -0.0018490300000000, -0.0029967800000000 ] - [ -0.0016638200000000, 0.0000000000000000, -0.0010475200000000 ] - [ -0.0015844100000000, 0.0018490300000000, -0.0029967800000000 ] - [ 0.0024875400000000, -0.0057595600000000, 0.0022902400000000 ] - [ 0.0012634900000000, 0.0000000000000000, 0.0012925500000000 ] - [ 0.0024875400000000, 0.0057595600000000, 0.0022902400000000 ] - [ -0.0058334300000000, -0.0037792600000000, 0.0093413900000000 ] - [ -0.0067033700000000, 0.0000000000000000, 0.0086629900000000 ] - [ -0.0058334300000000, 0.0037792600000000, 0.0093413900000000 ] - [ 0.0018159000000000, 0.0000531900000000, -0.0004726800000000 ] - [ 0.0008913900000000, 0.0000000000000000, -0.0007235400000000 ] - [ 0.0018159000000000, -0.0000531900000000, -0.0004726800000000 ] - [ 0.0008215800000000, 0.0003130700000000, -0.0003921000000000 ] - [ 0.0003442600000000, 0.0000000000000000, -0.0006780500000000 ] - [ 0.0008215800000000, -0.0003130700000000, -0.0003921000000000 ] - [ -0.0027855300000000, 0.0006700100000000, -0.0145231300000000 ] - [ -0.0034236000000000, 0.0000000000000000, -0.0143264900000000 ] - [ -0.0027855300000000, -0.0006700100000000, -0.0145231300000000 ] - [ 0.0012520700000000, 0.0000000000000000, 0.0006718200000000 ] - [ 0.0000815600000000, 0.0001770900000000, -0.0001652900000000 ] - [ 0.0000815600000000, -0.0001770900000000, -0.0001652900000000 ] - [ 0.0069092200000000, 0.0000000000000000, 0.0049262500000000 ] - [ 0.0019161700000000, 0.0007325200000000, 0.0025672800000000 ] - [ 0.0019161700000000, -0.0007325200000000, 0.0025672800000000 ] - [ -0.0060118900000000, 0.0000000000000000, 0.0044267500000000 ] - [ -0.0070353100000000, 0.0008010000000000, 0.0070964800000000 ] - [ -0.0070353100000000, -0.0008010000000000, 0.0070964800000000 ] - [ -0.0084714000000000, 0.0045487900000000, 0.0097546800000000 ] - [ -0.0070947300000000, 0.0000000000000000, 0.0120614900000000 ] - [ -0.0084714000000000, -0.0045487900000000, 0.0097546800000000 ] - [ 0.0067083900000000, 0.0000000000000000, -0.0054672200000000 ] - [ 0.0151143500000000, 0.0014859600000000, -0.0011353100000000 ] - [ 0.0151143500000000, -0.0014859600000000, -0.0011353100000000 ] - [ -0.0091407900000000, 0.0000000000000000, 0.0128418500000000 ] - [ -0.0079356800000000, -0.0002976800000000, 0.0121651900000000 ] - [ -0.0079356800000000, 0.0002976800000000, 0.0121651900000000 ] - [ 0.0140639500000000, -0.0006772300000000, -0.0006934700000000 ] - [ 0.0147866500000000, 0.0000000000000000, -0.0008385900000000 ] - [ 0.0140639500000000, 0.0006772300000000, -0.0006934700000000 ] - [ 0.0142514800000000, 0.0000000000000000, 0.0019386500000000 ] - [ 0.0012863000000000, 0.0000469100000000, 0.0012628100000000 ] - [ 0.0012863000000000, -0.0000469100000000, 0.0012628100000000 ] - [ 0.1141040700000000, 0.0000000000000000, -0.0877866800000000 ] - [ 0.0027234500000000, -0.0009915900000000, -0.0008900400000000 ] - [ 0.0027234500000000, 0.0009915900000000, -0.0008900400000000 ] - [ 0.0046783800000000, 0.0000000000000000, 0.0018293500000000 ] - [ 0.0014152000000000, -0.0007631800000000, 0.0003382000000000 ] - [ 0.0014152000000000, 0.0007631800000000, 0.0003382000000000 ] - [ 0.0016986900000000, 0.0004176000000000, 0.0010627400000000 ] - [ 0.0011409000000000, 0.0000000000000000, 0.0000147700000000 ] - [ 0.0016986900000000, -0.0004176000000000, 0.0010627400000000 ] - [ -0.0002988600000000, 0.0071459400000000, 0.0021579300000000 ] - [ 0.0005159800000000, 0.0000000000000000, 0.0004695500000000 ] - [ -0.0002988600000000, -0.0071459400000000, 0.0021579300000000 ] - [ -0.0014739200000000, 0.0000000000000000, 0.0061698500000000 ] - [ 0.0008949400000000, 0.0009219500000000, 0.0026003500000000 ] - [ 0.0008949400000000, -0.0009219500000000, 0.0026003500000000 ] - [ -0.0180739500000000, 0.0000000000000000, -0.0027611500000000 ] - [ 0.0025405700000000, 0.0014983400000000, -0.0044615700000000 ] - [ 0.0025405700000000, -0.0014983400000000, -0.0044615700000000 ] - [ 0.0011554600000000, 0.0004819400000000, -0.0016321800000000 ] - [ 0.0015746400000000, 0.0000000000000000, -0.0019220000000000 ] - [ 0.0011554600000000, -0.0004819400000000, -0.0016321800000000 ] - [ -0.0004242600000000, 0.0008250500000000, 0.0014286800000000 ] - [ -0.0000763000000000, 0.0000000000000000, 0.0004687200000000 ] - [ -0.0004242600000000, -0.0008250500000000, 0.0014286800000000 ] - [ -0.0003388500000000, 0.0006811300000000, -0.0033879100000000 ] - [ 0.0003641100000000, 0.0000000000000000, -0.0025892700000000 ] - [ -0.0003388500000000, -0.0006811300000000, -0.0033879100000000 ] - [ 0.0024705400000000, 0.0000000000000000, 0.0034456100000000 ] - [ 0.0018733400000000, -0.0009068500000000, 0.0024166100000000 ] - [ 0.0018733400000000, 0.0009068500000000, 0.0024166100000000 ] - [ -0.0008744600000000, 0.0000435200000000, -0.0002748300000000 ] - [ -0.0005961000000000, 0.0000000000000000, -0.0000556400000000 ] - [ -0.0008744600000000, -0.0000435200000000, -0.0002748300000000 ] - [ -0.0005883800000000, -0.0000185500000000, 0.0005125800000000 ] - [ -0.0003016700000000, 0.0000000000000000, 0.0005047900000000 ] - [ -0.0005883800000000, 0.0000185500000000, 0.0005125800000000 ] - [ -0.0022133700000000, -0.0000312300000000, 0.0013005000000000 ] - [ -0.0017784600000000, 0.0000000000000000, 0.0009711400000000 ] - [ -0.0022133700000000, 0.0000312300000000, 0.0013005000000000 ] - [ -0.0006804600000000, 0.0000000000000000, -0.0010291800000000 ] - [ -0.0002278200000000, 0.0000603000000000, -0.0008177300000000 ] - [ -0.0002278200000000, -0.0000603000000000, -0.0008177300000000 ] - [ -0.0008789900000000, 0.0000000000000000, -0.0000840500000000 ] - [ -0.0002440600000000, -0.0001444300000000, 0.0001073700000000 ] - [ -0.0002440600000000, 0.0001444300000000, 0.0001073700000000 ] - [ -0.0005176800000000, -0.0003234300000000, 0.0016185900000000 ] - [ -0.0003217000000000, 0.0000000000000000, 0.0017446600000000 ] - [ -0.0005176800000000, 0.0003234300000000, 0.0016185900000000 ] - [ 0.0009889200000000, -0.0008812200000000, -0.0046148600000000 ] - [ 0.0014717100000000, 0.0000000000000000, -0.0046218200000000 ] - [ 0.0009889200000000, 0.0008812200000000, -0.0046148600000000 ] - [ 0.0010349100000000, 0.0000000000000000, -0.0010294000000000 ] - [ 0.0011998000000000, -0.0000430500000000, -0.0012040900000000 ] - [ 0.0011998000000000, 0.0000430500000000, -0.0012040900000000 ] - [ -0.0013784600000000, 0.0000000000000000, -0.0020101000000000 ] - [ -0.0002350900000000, -0.0001779800000000, -0.0005724300000000 ] - [ -0.0002350900000000, 0.0001779800000000, -0.0005724300000000 ] - [ -0.0091688800000000, 0.0000000000000000, -0.0011172100000000 ] - [ -0.0007480600000000, -0.0013262000000000, -0.0029982600000000 ] - [ -0.0007480600000000, 0.0013262000000000, -0.0029982600000000 ] - [ -0.0018366800000000, 0.0005844000000000, -0.0004641300000000 ] - [ -0.0006671000000000, 0.0000000000000000, 0.0001371100000000 ] - [ -0.0018366800000000, -0.0005844000000000, -0.0004641300000000 ]- atom: 64 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016635100000000, 0.0062311300000000, -0.0031069600000000 ] - [ -0.0003898700000000, -0.0021000300000000, 0.0000882000000000 ] - [ -0.0022305700000000, 0.0059624900000000, 0.0030568100000000 ] - [ 0.0007086200000000, 0.0008068300000000, 0.0006444300000000 ] - [ 0.0009531200000000, -0.0003602300000000, 0.0007111900000000 ] - [ 0.0004764500000000, -0.0003648000000000, 0.0005807400000000 ] - [ -0.0003971500000000, 0.0005928500000000, 0.0000877200000000 ] - [ -0.0001666300000000, -0.0003162400000000, 0.0001042300000000 ] - [ -0.0006215900000000, -0.0003178100000000, 0.0000707500000000 ] - [ 0.0000062900000000, 0.0003255300000000, -0.0002450200000000 ] - [ 0.0007166100000000, -0.0009269200000000, 0.0006464000000000 ] - [ 0.0014400500000000, 0.0003057800000000, 0.0015379100000000 ] - [ -0.0005770600000000, 0.0023311800000000, -0.0009680600000000 ] - [ -0.0001279600000000, -0.0010286400000000, -0.0002075600000000 ] - [ -0.0010562000000000, -0.0010450100000000, -0.0017648400000000 ] - [ -0.0003108300000000, 0.0169784900000000, -0.0016260600000000 ] - [ 0.0000074400000000, -0.0039231200000000, -0.0025150200000000 ] - [ -0.0011549000000000, -0.0039243800000000, 0.0001077900000000 ] - [ -0.0046112400000000, 0.0101936800000000, -0.0141266800000000 ] - [ -0.0033378400000000, -0.0037945600000000, -0.0132444300000000 ] - [ -0.0058933700000000, -0.0037840400000000, -0.0150096300000000 ] - [ 0.0006340100000000, 0.0007781500000000, -0.0030297700000000 ] - [ -0.0008380500000000, -0.0016714500000000, -0.0005918500000000 ] - [ -0.0023125000000000, 0.0007047300000000, 0.0018375700000000 ] - [ 0.0042307100000000, 0.0008362200000000, 0.0013270900000000 ] - [ 0.0008636200000000, -0.0016045400000000, 0.0015438500000000 ] - [ -0.0025073900000000, 0.0007863600000000, 0.0017413300000000 ] - [ -0.0047123300000000, 0.0007304300000000, 0.0101037200000000 ] - [ -0.0074234100000000, -0.0024245800000000, 0.0080431100000000 ] - [ -0.0101412100000000, 0.0006829400000000, 0.0059874300000000 ] - [ -0.0000536200000000, 0.0001940900000000, -0.0006875100000000 ] - [ -0.0006030400000000, -0.0004414800000000, -0.0009968300000000 ] - [ -0.0011574700000000, 0.0001916600000000, -0.0013033600000000 ] - [ -0.0005305100000000, 0.0001940900000000, -0.0012656400000000 ] - [ -0.0005834500000000, -0.0003905600000000, -0.0011996600000000 ] - [ -0.0006362900000000, 0.0001923500000000, -0.0011366300000000 ] - [ -0.0048279400000000, 0.0003073500000000, -0.0142029200000000 ] - [ -0.0046250700000000, -0.0006150400000000, -0.0141274100000000 ] - [ -0.0044289600000000, 0.0003041800000000, -0.0140543900000000 ] - [ -0.0008416000000000, 0.0004039700000000, -0.0005932800000000 ] - [ -0.0011975400000000, -0.0002073000000000, -0.0006839200000000 ] - [ -0.0004884400000000, -0.0002094800000000, -0.0005042200000000 ] - [ 0.0008591400000000, 0.0008667800000000, 0.0015412900000000 ] - [ -0.0003843100000000, -0.0004216900000000, 0.0009137800000000 ] - [ 0.0020948000000000, -0.0004202600000000, 0.0021631800000000 ] - [ -0.0074205500000000, 0.0014537900000000, 0.0080495900000000 ] - [ -0.0087085200000000, -0.0007088800000000, 0.0081639200000000 ] - [ -0.0061555800000000, -0.0007067300000000, 0.0079253600000000 ] - [ -0.0145925500000000, 0.0046113700000000, 0.0085516300000000 ] - [ -0.0074623500000000, 0.0019168500000000, 0.0120477800000000 ] - [ -0.0004095600000000, 0.0045857800000000, 0.0155167900000000 ] - [ 0.0150843700000000, -0.0016779600000000, -0.0008832000000000 ] - [ 0.0139639300000000, 0.0018207800000000, -0.0017545500000000 ] - [ 0.0161134700000000, 0.0018217500000000, -0.0000665100000000 ] - [ -0.0074599600000000, -0.0004636900000000, 0.0120477700000000 ] - [ -0.0071395400000000, 0.0002321400000000, 0.0119786900000000 ] - [ -0.0077749100000000, 0.0002305900000000, 0.0121176800000000 ] - [ 0.0158994500000000, -0.0005082200000000, -0.0009096100000000 ] - [ 0.0150462800000000, 0.0009036100000000, -0.0009047200000000 ] - [ 0.0141988500000000, -0.0005006400000000, -0.0009051500000000 ] - [ 0.0001222600000000, -0.0022535400000000, 0.0003973700000000 ] - [ 0.0004959000000000, 0.0005310200000000, 0.0011494700000000 ] - [ -0.0001610700000000, 0.0005342800000000, -0.0002265300000000 ] - [ -0.0001990600000000, -0.0452881600000000, 0.0011136300000000 ] - [ -0.0007446800000000, 0.0018690700000000, 0.0011110200000000 ] - [ 0.0012408700000000, 0.0018634100000000, -0.0001730400000000 ] - [ -0.0008372700000000, -0.0036732900000000, 0.0004481900000000 ] - [ -0.0013398200000000, 0.0010676500000000, -0.0004288700000000 ] - [ -0.0003371700000000, 0.0010616600000000, 0.0012149900000000 ] - [ 0.0004439200000000, -0.0010783900000000, -0.0007631600000000 ] - [ 0.0003937400000000, 0.0017104500000000, -0.0005285200000000 ] - [ 0.0003405600000000, -0.0010469900000000, -0.0003038100000000 ] - [ -0.0063916300000000, 0.0037052900000000, 0.0068935900000000 ] - [ 0.0002261700000000, 0.0022898800000000, 0.0003471500000000 ] - [ 0.0067752200000000, 0.0036931600000000, -0.0061099900000000 ] - [ 0.0001633800000000, -0.0006839400000000, 0.0019222400000000 ] - [ -0.0002882800000000, 0.0011110600000000, 0.0023804600000000 ] - [ 0.0005122700000000, 0.0011232000000000, 0.0015910600000000 ] - [ 0.0019993500000000, -0.0039972000000000, -0.0044336600000000 ] - [ 0.0014193800000000, 0.0010147400000000, -0.0045345000000000 ] - [ 0.0024573000000000, 0.0010245100000000, -0.0043396400000000 ] - [ 0.0005773400000000, -0.0001320200000000, -0.0011330500000000 ] - [ 0.0014020700000000, 0.0004497400000000, -0.0016080900000000 ] - [ 0.0022366700000000, -0.0001197800000000, -0.0020904600000000 ] - [ -0.0011091700000000, -0.0001725300000000, 0.0005883200000000 ] - [ -0.0000316300000000, 0.0003508800000000, 0.0000894800000000 ] - [ 0.0010474700000000, -0.0001622000000000, -0.0004064800000000 ] - [ -0.0003723200000000, -0.0002340200000000, -0.0029287600000000 ] - [ 0.0008883400000000, 0.0003358200000000, -0.0024590300000000 ] - [ 0.0021483700000000, -0.0002277400000000, -0.0019825400000000 ] - [ 0.0007500100000000, -0.0013101900000000, 0.0007255600000000 ] - [ 0.0013711700000000, 0.0010983000000000, -0.0000762100000000 ] - [ 0.0001644700000000, 0.0010866900000000, 0.0015429300000000 ] - [ 0.0000988000000000, -0.0000928600000000, 0.0004134300000000 ] - [ 0.0001699900000000, 0.0001939700000000, 0.0004619900000000 ] - [ 0.0002425300000000, -0.0000913000000000, 0.0005111700000000 ] - [ 0.0002396400000000, -0.0000866300000000, 0.0005043200000000 ] - [ 0.0002585600000000, 0.0001737700000000, 0.0004626300000000 ] - [ 0.0002792300000000, -0.0000857500000000, 0.0004218800000000 ] - [ -0.0008663600000000, -0.0000830600000000, 0.0004279300000000 ] - [ -0.0008326400000000, 0.0001596500000000, 0.0003970900000000 ] - [ -0.0007949400000000, -0.0000824600000000, 0.0003626100000000 ] - [ 0.0003966800000000, -0.0004757600000000, -0.0005261200000000 ] - [ 0.0004312900000000, 0.0002527000000000, -0.0005077000000000 ] - [ 0.0003625400000000, 0.0002550700000000, -0.0005445600000000 ] - [ 0.0002280600000000, -0.0003206100000000, 0.0003481700000000 ] - [ 0.0004293400000000, 0.0001629100000000, 0.0004114800000000 ] - [ 0.0000282000000000, 0.0001638200000000, 0.0002849700000000 ] - [ 0.0000451500000000, -0.0001755000000000, 0.0019329500000000 ] - [ 0.0001166100000000, 0.0003716400000000, 0.0019857300000000 ] - [ 0.0001875200000000, -0.0001742800000000, 0.0020384900000000 ] - [ 0.0020697000000000, -0.0003485000000000, -0.0044188300000000 ] - [ 0.0019431800000000, 0.0006871800000000, -0.0044376500000000 ] - [ 0.0018170700000000, -0.0003465800000000, -0.0044553600000000 ] - [ 0.0014018800000000, -0.0002734200000000, -0.0016102700000000 ] - [ 0.0016105900000000, 0.0001394500000000, -0.0016844100000000 ] - [ 0.0011976100000000, 0.0001417100000000, -0.0015385300000000 ] - [ -0.0000336800000000, -0.0004623600000000, 0.0000926500000000 ] - [ 0.0002411500000000, 0.0001922800000000, 0.0003371500000000 ] - [ -0.0003018900000000, 0.0001933800000000, -0.0001517900000000 ] - [ 0.0008891500000000, -0.0023761300000000, -0.0024563200000000 ] - [ 0.0027663700000000, 0.0013013100000000, -0.0018346100000000 ] - [ -0.0009719100000000, 0.0012893200000000, -0.0030741200000000 ] - [ -0.0004382300000000, 0.0001422200000000, 0.0002713800000000 ] - [ 0.0007726300000000, 0.0003476200000000, 0.0007445400000000 ] - [ 0.0019832000000000, 0.0001467600000000, 0.0012182600000000 ]- atom: 64 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0000017000000000, 0.0020779200000000, 0.0023366300000000 ] - [ -0.0009929400000000, 0.0000000000000000, 0.0002670600000000 ] - [ -0.0000017000000000, -0.0020779200000000, 0.0023366300000000 ] - [ 0.0026368000000000, 0.0000000000000000, -0.0005163300000000 ] - [ 0.0015447900000000, -0.0003036600000000, 0.0002656600000000 ] - [ 0.0015447900000000, 0.0003036600000000, 0.0002656600000000 ] - [ -0.0003058600000000, 0.0000000000000000, 0.0006177200000000 ] - [ -0.0001872300000000, 0.0000582500000000, 0.0003235900000000 ] - [ -0.0001872300000000, -0.0000582500000000, 0.0003235900000000 ] - [ -0.0030195800000000, -0.0032414600000000, -0.0014662400000000 ] - [ 0.0000289600000000, 0.0000000000000000, 0.0002797500000000 ] - [ -0.0030195800000000, 0.0032414600000000, -0.0014662400000000 ] - [ 0.0083842200000000, 0.0000000000000000, -0.0302708900000000 ] - [ -0.0013672300000000, -0.0013544300000000, -0.0049740400000000 ] - [ -0.0013672300000000, 0.0013544300000000, -0.0049740400000000 ] - [ -0.0878218400000000, 0.0000000000000000, 0.1494030700000000 ] - [ -0.0033078400000000, -0.0074956900000000, 0.0014394300000000 ] - [ -0.0033078400000000, 0.0074956900000000, 0.0014394300000000 ] - [ -0.0337604300000000, 0.0000000000000000, -0.0208552000000000 ] - [ -0.0039580300000000, 0.0032167800000000, -0.0132218700000000 ] - [ -0.0039580300000000, -0.0032167800000000, -0.0132218700000000 ] - [ 0.0055269400000000, -0.0066335300000000, -0.0069569700000000 ] - [ 0.0005709500000000, 0.0000000000000000, -0.0018326200000000 ] - [ 0.0055269400000000, 0.0066335300000000, -0.0069569700000000 ] - [ 0.0035236700000000, -0.0033262400000000, 0.0110880000000000 ] - [ 0.0012688300000000, 0.0000000000000000, 0.0036748800000000 ] - [ 0.0035236700000000, 0.0033262400000000, 0.0110880000000000 ] - [ -0.0086761100000000, 0.0047988400000000, 0.0051361900000000 ] - [ -0.0072052900000000, 0.0000000000000000, 0.0076756200000000 ] - [ -0.0086761100000000, -0.0047988400000000, 0.0051361900000000 ] - [ -0.0011611800000000, 0.0000898700000000, -0.0016550800000000 ] - [ -0.0005092900000000, 0.0000000000000000, -0.0011645500000000 ] - [ -0.0011611800000000, -0.0000898700000000, -0.0016550800000000 ] - [ -0.0002356000000000, 0.0000597100000000, -0.0007408000000000 ] - [ -0.0002994000000000, 0.0000000000000000, -0.0008864300000000 ] - [ -0.0002356000000000, -0.0000597100000000, -0.0007408000000000 ] - [ -0.0042081500000000, 0.0002503400000000, -0.0141804800000000 ] - [ -0.0043671200000000, 0.0000000000000000, -0.0142245700000000 ] - [ -0.0042081500000000, -0.0002503400000000, -0.0141804800000000 ] - [ -0.0017425500000000, 0.0000000000000000, -0.0007013600000000 ] - [ -0.0013087000000000, -0.0000434600000000, -0.0004151900000000 ] - [ -0.0013087000000000, 0.0000434600000000, -0.0004151900000000 ] - [ 0.0031548000000000, 0.0000000000000000, 0.0050268500000000 ] - [ 0.0015672000000000, 0.0002579200000000, 0.0028297600000000 ] - [ 0.0015672000000000, -0.0002579200000000, 0.0028297600000000 ] - [ -0.0068760800000000, 0.0000000000000000, 0.0051478600000000 ] - [ -0.0070862600000000, 0.0003831000000000, 0.0068564800000000 ] - [ -0.0070862600000000, -0.0003831000000000, 0.0068564800000000 ] - [ -0.0003030000000000, -0.0069018200000000, 0.0113451000000000 ] - [ -0.0072219900000000, 0.0000000000000000, 0.0109747300000000 ] - [ -0.0003030000000000, 0.0069018200000000, 0.0113451000000000 ] - [ 0.0272960000000000, 0.0000000000000000, 0.0076391100000000 ] - [ 0.0152096700000000, -0.0017195500000000, 0.0000390800000000 ] - [ 0.0152096700000000, 0.0017195500000000, 0.0000390800000000 ] - [ -0.0079637700000000, 0.0000000000000000, 0.0124342900000000 ] - [ -0.0075773400000000, -0.0001140400000000, 0.0121707200000000 ] - [ -0.0075773400000000, 0.0001140400000000, 0.0121707200000000 ] - [ 0.0144765300000000, -0.0001348100000000, -0.0002636100000000 ] - [ 0.0150382200000000, 0.0000000000000000, -0.0006639400000000 ] - [ 0.0144765300000000, 0.0001348100000000, -0.0002636100000000 ] - [ 0.0162211900000000, 0.0000000000000000, 0.0348157200000000 ] - [ 0.0008185400000000, 0.0009617300000000, 0.0018092300000000 ] - [ 0.0008185400000000, -0.0009617300000000, 0.0018092300000000 ] - [ 0.1071423400000000, 0.0000000000000000, -0.2168513200000000 ] - [ 0.0019809300000000, -0.0007902400000000, -0.0033630900000000 ] - [ 0.0019809300000000, 0.0007902400000000, -0.0033630900000000 ] - [ -0.0033679300000000, 0.0000000000000000, 0.0333894300000000 ] - [ -0.0008794800000000, -0.0008034700000000, 0.0024879500000000 ] - [ -0.0008794800000000, 0.0008034700000000, 0.0024879500000000 ] - [ 0.0003007900000000, 0.0019845600000000, 0.0028812400000000 ] - [ 0.0005305200000000, 0.0000000000000000, 0.0002436800000000 ] - [ 0.0003007900000000, -0.0019845600000000, 0.0028812400000000 ] - [ -0.0074960200000000, 0.0201406000000000, 0.0024400000000000 ] - [ -0.0008561400000000, 0.0000000000000000, 0.0002387000000000 ] - [ -0.0074960200000000, -0.0201406000000000, 0.0024400000000000 ] - [ -0.0104206500000000, 0.0000000000000000, 0.0184277100000000 ] - [ 0.0002471300000000, 0.0021994300000000, 0.0030692600000000 ] - [ 0.0002471300000000, -0.0021994300000000, 0.0030692600000000 ] - [ -0.0061930600000000, 0.0000000000000000, -0.0125145400000000 ] - [ 0.0015382300000000, 0.0013178000000000, -0.0061585700000000 ] - [ 0.0015382300000000, -0.0013178000000000, -0.0061585700000000 ] - [ -0.0026981000000000, 0.0006561000000000, 0.0026309900000000 ] - [ 0.0003039600000000, 0.0000000000000000, -0.0004325100000000 ] - [ -0.0026981000000000, -0.0006561000000000, 0.0026309900000000 ] - [ -0.0020201600000000, 0.0006513400000000, -0.0011984100000000 ] - [ -0.0004661600000000, 0.0000000000000000, -0.0002976100000000 ] - [ -0.0020201600000000, -0.0006513400000000, -0.0011984100000000 ] - [ 0.0003471200000000, 0.0001469700000000, -0.0049283600000000 ] - [ 0.0005091500000000, 0.0000000000000000, -0.0032401000000000 ] - [ 0.0003471200000000, -0.0001469700000000, -0.0049283600000000 ] - [ 0.0009120200000000, 0.0000000000000000, 0.0057928800000000 ] - [ 0.0014508900000000, -0.0006504600000000, 0.0027395200000000 ] - [ 0.0014508900000000, 0.0006504600000000, 0.0027395200000000 ] - [ -0.0002715400000000, 0.0000205500000000, 0.0003988100000000 ] - [ -0.0001868600000000, 0.0000000000000000, 0.0003397000000000 ] - [ -0.0002715400000000, -0.0000205500000000, 0.0003988100000000 ] - [ 0.0000831400000000, -0.0000443200000000, 0.0003333000000000 ] - [ 0.0001330400000000, 0.0000000000000000, 0.0004022100000000 ] - [ 0.0000831400000000, 0.0000443200000000, 0.0003333000000000 ] - [ -0.0009838300000000, -0.0000304800000000, 0.0005165100000000 ] - [ -0.0009982500000000, 0.0000000000000000, 0.0004997800000000 ] - [ -0.0009838300000000, 0.0000304800000000, 0.0005165100000000 ] - [ 0.0006401400000000, 0.0000000000000000, -0.0003208600000000 ] - [ 0.0004763300000000, -0.0001932400000000, -0.0004070800000000 ] - [ 0.0004763300000000, 0.0001932400000000, -0.0004070800000000 ] - [ 0.0000552400000000, 0.0000000000000000, 0.0000012300000000 ] - [ 0.0001045400000000, -0.0000595800000000, 0.0001382700000000 ] - [ 0.0001045400000000, 0.0000595800000000, 0.0001382700000000 ] - [ 0.0004153000000000, 0.0000142100000000, 0.0020384500000000 ] - [ 0.0002218200000000, 0.0000000000000000, 0.0019606000000000 ] - [ 0.0004153000000000, -0.0000142100000000, 0.0020384500000000 ] - [ 0.0016351500000000, -0.0002800900000000, -0.0046485300000000 ] - [ 0.0017393700000000, 0.0000000000000000, -0.0045877200000000 ] - [ 0.0016351500000000, 0.0002800900000000, -0.0046485300000000 ] - [ 0.0017516500000000, 0.0000000000000000, -0.0008439400000000 ] - [ 0.0018924500000000, 0.0003332200000000, -0.0011543700000000 ] - [ 0.0018924500000000, -0.0003332200000000, -0.0011543700000000 ] - [ 0.0016750600000000, 0.0000000000000000, -0.0012769600000000 ] - [ 0.0004827400000000, 0.0001899200000000, -0.0005628100000000 ] - [ 0.0004827400000000, -0.0001899200000000, -0.0005628100000000 ] - [ -0.0051773600000000, 0.0000000000000000, -0.0030230900000000 ] - [ -0.0009925200000000, -0.0014247800000000, -0.0032474800000000 ] - [ -0.0009925200000000, 0.0014247800000000, -0.0032474800000000 ] - [ 0.0019952500000000, -0.0008677200000000, 0.0014209900000000 ] - [ 0.0007632800000000, 0.0000000000000000, 0.0008676600000000 ] - [ 0.0019952500000000, 0.0008677200000000, 0.0014209900000000 ]- atom: 64 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0006330600000000, -0.0018286300000000, -0.0023643000000000 ] - [ 0.0002119100000000, 0.0000000000000000, -0.0000940000000000 ] - [ -0.0006330600000000, 0.0018286300000000, -0.0023643000000000 ] - [ -0.0011906000000000, 0.0000000000000000, 0.0018091100000000 ] - [ -0.0001089300000000, 0.0003027400000000, 0.0010238500000000 ] - [ -0.0001089300000000, -0.0003027400000000, 0.0010238500000000 ] - [ -0.0004860800000000, 0.0000000000000000, -0.0004396600000000 ] - [ -0.0005993000000000, -0.0000570900000000, -0.0001459300000000 ] - [ -0.0005993000000000, 0.0000570900000000, -0.0001459300000000 ] - [ 0.0044305800000000, 0.0032189700000000, 0.0027766000000000 ] - [ 0.0014022600000000, 0.0000000000000000, 0.0010118000000000 ] - [ 0.0044305800000000, -0.0032189700000000, 0.0027766000000000 ] - [ -0.0096146900000000, 0.0000000000000000, 0.0281779700000000 ] - [ 0.0001529500000000, 0.0013233800000000, 0.0029592900000000 ] - [ 0.0001529500000000, -0.0013233800000000, 0.0029592900000000 ] - [ 0.0805395900000000, 0.0000000000000000, -0.1425658100000000 ] - [ 0.0021246500000000, 0.0074962100000000, -0.0037998800000000 ] - [ 0.0021246500000000, -0.0074962100000000, -0.0037998800000000 ] - [ 0.0240944800000000, 0.0000000000000000, -0.0078729600000000 ] - [ -0.0052834000000000, -0.0031969600000000, -0.0150490900000000 ] - [ -0.0052834000000000, 0.0031969600000000, -0.0150490900000000 ] - [ -0.0071600800000000, 0.0065588700000000, 0.0057908900000000 ] - [ -0.0022367000000000, 0.0000000000000000, 0.0006469000000000 ] - [ -0.0071600800000000, -0.0065588700000000, 0.0057908900000000 ] - [ -0.0018054100000000, 0.0033831400000000, -0.0079650700000000 ] - [ 0.0004635000000000, 0.0000000000000000, -0.0005733500000000 ] - [ -0.0018054100000000, -0.0033831400000000, -0.0079650700000000 ] - [ -0.0061913500000000, -0.0047802700000000, 0.0109174600000000 ] - [ -0.0076433500000000, 0.0000000000000000, 0.0084035200000000 ] - [ -0.0061913500000000, 0.0047802700000000, 0.0109174600000000 ] - [ -0.0000516200000000, -0.0000888900000000, -0.0003518200000000 ] - [ -0.0007045700000000, 0.0000000000000000, -0.0008437400000000 ] - [ -0.0000516200000000, 0.0000888900000000, -0.0003518200000000 ] - [ -0.0009262800000000, -0.0000576500000000, -0.0016514100000000 ] - [ -0.0008692700000000, 0.0000000000000000, -0.0015061000000000 ] - [ -0.0009262800000000, 0.0000576500000000, -0.0016514100000000 ] - [ -0.0050336500000000, -0.0002486600000000, -0.0140734300000000 ] - [ -0.0048740300000000, 0.0000000000000000, -0.0140260700000000 ] - [ -0.0050336500000000, 0.0002486600000000, -0.0140734300000000 ] - [ 0.0000644000000000, 0.0000000000000000, -0.0004709400000000 ] - [ -0.0003717400000000, 0.0000444100000000, -0.0007688000000000 ] - [ -0.0003717400000000, -0.0000444100000000, -0.0007688000000000 ] - [ -0.0013797800000000, 0.0000000000000000, -0.0019222800000000 ] - [ 0.0001664600000000, -0.0002539400000000, 0.0002627300000000 ] - [ 0.0001664600000000, 0.0002539400000000, 0.0002627300000000 ] - [ -0.0080199800000000, 0.0000000000000000, 0.0108872100000000 ] - [ -0.0077729300000000, -0.0003844300000000, 0.0092229600000000 ] - [ -0.0077729300000000, 0.0003844300000000, 0.0092229600000000 ] - [ -0.0145943200000000, 0.0068835600000000, 0.0128061400000000 ] - [ -0.0076977800000000, 0.0000000000000000, 0.0131199400000000 ] - [ -0.0145943200000000, -0.0068835600000000, 0.0128061400000000 ] - [ 0.0028013000000000, 0.0000000000000000, -0.0095010800000000 ] - [ 0.0148809100000000, 0.0017214100000000, -0.0018460200000000 ] - [ 0.0148809100000000, -0.0017214100000000, -0.0018460200000000 ] - [ -0.0069558000000000, 0.0000000000000000, 0.0116741400000000 ] - [ -0.0073415200000000, 0.0001128400000000, 0.0119288300000000 ] - [ -0.0073415200000000, -0.0001128400000000, 0.0119288300000000 ] - [ 0.0156141700000000, 0.0001351900000000, -0.0015411800000000 ] - [ 0.0150491500000000, 0.0000000000000000, -0.0011455500000000 ] - [ 0.0156141700000000, -0.0001351900000000, -0.0015411800000000 ] - [ -0.0156010900000000, 0.0000000000000000, -0.0335318200000000 ] - [ -0.0004824700000000, -0.0009597500000000, -0.0008971600000000 ] - [ -0.0004824700000000, 0.0009597500000000, -0.0008971600000000 ] - [ -0.1007046600000000, 0.0000000000000000, 0.2093947800000000 ] - [ -0.0014575000000000, 0.0007738000000000, 0.0042768100000000 ] - [ -0.0014575000000000, -0.0007738000000000, 0.0042768100000000 ] - [ 0.0016547100000000, 0.0000000000000000, -0.0329849000000000 ] - [ -0.0007960100000000, 0.0008049600000000, -0.0016772500000000 ] - [ -0.0007960100000000, -0.0008049600000000, -0.0016772500000000 ] - [ 0.0004828800000000, -0.0019275500000000, -0.0039323500000000 ] - [ 0.0002584800000000, 0.0000000000000000, -0.0012979600000000 ] - [ 0.0004828800000000, 0.0019275500000000, -0.0039323500000000 ] - [ 0.0079740300000000, -0.0200051600000000, -0.0018280800000000 ] - [ 0.0013067200000000, 0.0000000000000000, 0.0004520900000000 ] - [ 0.0079740300000000, 0.0200051600000000, -0.0018280800000000 ] - [ 0.0104911800000000, 0.0000000000000000, -0.0142586500000000 ] - [ -0.0000160300000000, -0.0021878400000000, 0.0008971400000000 ] - [ -0.0000160300000000, 0.0021878400000000, 0.0008971400000000 ] - [ 0.0102517500000000, 0.0000000000000000, 0.0035375000000000 ] - [ 0.0023407800000000, -0.0013217700000000, -0.0027235000000000 ] - [ 0.0023407800000000, 0.0013217700000000, -0.0027235000000000 ] - [ 0.0054847700000000, -0.0006490300000000, -0.0058302700000000 ] - [ 0.0024932100000000, 0.0000000000000000, -0.0027751200000000 ] - [ 0.0054847700000000, 0.0006490300000000, -0.0058302700000000 ] - [ 0.0019527100000000, -0.0006525100000000, 0.0013489300000000 ] - [ 0.0004021300000000, 0.0000000000000000, 0.0004712800000000 ] - [ 0.0019527100000000, 0.0006525100000000, 0.0013489300000000 ] - [ 0.0014294500000000, -0.0001528900000000, 0.0000102100000000 ] - [ 0.0012677500000000, 0.0000000000000000, -0.0016803100000000 ] - [ 0.0014294500000000, 0.0001528900000000, 0.0000102100000000 ] - [ 0.0007161800000000, 0.0000000000000000, -0.0042467800000000 ] - [ 0.0000924500000000, 0.0006521000000000, -0.0012490200000000 ] - [ 0.0000924500000000, -0.0006521000000000, -0.0012490200000000 ] - [ 0.0006051500000000, -0.0000199100000000, 0.0005218900000000 ] - [ 0.0005217300000000, 0.0000000000000000, 0.0005818900000000 ] - [ 0.0006051500000000, 0.0000199100000000, 0.0005218900000000 ] - [ 0.0004327000000000, 0.0000438100000000, 0.0005926200000000 ] - [ 0.0003822500000000, 0.0000000000000000, 0.0005238100000000 ] - [ 0.0004327000000000, -0.0000438100000000, 0.0005926200000000 ] - [ -0.0006826100000000, 0.0000301900000000, 0.0002787700000000 ] - [ -0.0006669500000000, 0.0000000000000000, 0.0002939900000000 ] - [ -0.0006826100000000, -0.0000301900000000, 0.0002787700000000 ] - [ 0.0001482800000000, 0.0000000000000000, -0.0007318500000000 ] - [ 0.0003155200000000, 0.0001923200000000, -0.0006455800000000 ] - [ 0.0003155200000000, -0.0001923200000000, -0.0006455800000000 ] - [ 0.0003963700000000, 0.0000000000000000, 0.0006917300000000 ] - [ 0.0003501500000000, 0.0000587600000000, 0.0005559100000000 ] - [ 0.0003501500000000, -0.0000587600000000, 0.0005559100000000 ] - [ -0.0001824200000000, -0.0000154900000000, 0.0019317600000000 ] - [ 0.0000107700000000, 0.0000000000000000, 0.0020099800000000 ] - [ -0.0001824200000000, 0.0000154900000000, 0.0019317600000000 ] - [ 0.0022438500000000, 0.0002750600000000, -0.0042272300000000 ] - [ 0.0021434900000000, 0.0000000000000000, -0.0042882600000000 ] - [ 0.0022438500000000, -0.0002750600000000, -0.0042272300000000 ] - [ 0.0010688000000000, 0.0000000000000000, -0.0023760500000000 ] - [ 0.0009187600000000, -0.0003307900000000, -0.0020640900000000 ] - [ 0.0009187600000000, 0.0003307900000000, -0.0020640900000000 ] - [ -0.0017498200000000, 0.0000000000000000, 0.0014380500000000 ] - [ -0.0005432400000000, -0.0001898800000000, 0.0007391500000000 ] - [ -0.0005432400000000, 0.0001898800000000, 0.0007391500000000 ] - [ 0.0069085900000000, 0.0000000000000000, -0.0018568600000000 ] - [ 0.0027742000000000, 0.0014268000000000, -0.0016619100000000 ] - [ 0.0027742000000000, -0.0014268000000000, -0.0016619100000000 ] - [ -0.0004511100000000, 0.0008649300000000, 0.0000721600000000 ] - [ 0.0007818800000000, 0.0000000000000000, 0.0006230100000000 ] - [ -0.0004511100000000, -0.0008649300000000, 0.0000721600000000 ]- atom: 67 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0057894600000000, -0.0007806900000000, -0.0003651100000000 ] - [ 0.0011625200000000, 0.0000000000000000, -0.0000466500000000 ] - [ 0.0057894600000000, 0.0007806900000000, -0.0003651100000000 ] - [ -0.0011366100000000, 0.0000000000000000, -0.0010791100000000 ] - [ -0.0003071500000000, 0.0004874100000000, 0.0000677700000000 ] - [ -0.0003071500000000, -0.0004874100000000, 0.0000677700000000 ] - [ -0.0043073700000000, 0.0000000000000000, 0.0001348400000000 ] - [ -0.0025239300000000, 0.0004078800000000, 0.0000510100000000 ] - [ -0.0025239300000000, -0.0004078800000000, 0.0000510100000000 ] - [ -0.0010362000000000, -0.0030656600000000, 0.0020656800000000 ] - [ 0.0010190900000000, 0.0000000000000000, 0.0009174500000000 ] - [ -0.0010362000000000, 0.0030656600000000, 0.0020656800000000 ] - [ 0.0307052100000000, 0.0000000000000000, -0.0207357000000000 ] - [ 0.0021457500000000, -0.0070588800000000, -0.0025243500000000 ] - [ 0.0021457500000000, 0.0070588800000000, -0.0025243500000000 ] - [ 0.0112374100000000, 0.0000000000000000, 0.0106263900000000 ] - [ 0.0022015800000000, -0.0003925500000000, 0.0013045200000000 ] - [ 0.0022015800000000, 0.0003925500000000, 0.0013045200000000 ] - [ 0.0333427600000000, 0.0000000000000000, -0.0380397600000000 ] - [ 0.0013846500000000, 0.0058594500000000, -0.0151468600000000 ] - [ 0.0013846500000000, -0.0058594500000000, -0.0151468600000000 ] - [ 0.0102283200000000, -0.0001855300000000, 0.0005680600000000 ] - [ 0.0022492800000000, 0.0000000000000000, -0.0002050900000000 ] - [ 0.0102283200000000, 0.0001855300000000, 0.0005680600000000 ] - [ -0.0001570200000000, 0.0041722100000000, 0.0088289200000000 ] - [ 0.0000987600000000, 0.0000000000000000, 0.0040261800000000 ] - [ -0.0001570200000000, -0.0041722100000000, 0.0088289200000000 ] - [ -0.0112092700000000, 0.0097612700000000, 0.0037439800000000 ] - [ -0.0090110700000000, 0.0000000000000000, 0.0061096300000000 ] - [ -0.0112092700000000, -0.0097612700000000, 0.0037439800000000 ] - [ -0.0050482900000000, -0.0001162700000000, -0.0020774400000000 ] - [ -0.0033214200000000, 0.0000000000000000, -0.0016013600000000 ] - [ -0.0050482900000000, 0.0001162700000000, -0.0020774400000000 ] - [ -0.0024539700000000, -0.0003439900000000, -0.0021273700000000 ] - [ -0.0019922200000000, 0.0000000000000000, -0.0019334100000000 ] - [ -0.0024539700000000, 0.0003439900000000, -0.0021273700000000 ] - [ -0.0077405100000000, -0.0010851200000000, -0.0140671300000000 ] - [ -0.0067245900000000, 0.0000000000000000, -0.0139630100000000 ] - [ -0.0077405100000000, 0.0010851200000000, -0.0140671300000000 ] - [ -0.0051941600000000, 0.0000000000000000, 0.0001396200000000 ] - [ -0.0027838300000000, -0.0003199800000000, -0.0009114200000000 ] - [ -0.0027838300000000, 0.0003199800000000, -0.0009114200000000 ] - [ -0.0015701200000000, 0.0000000000000000, -0.0004603100000000 ] - [ -0.0000662000000000, -0.0004731400000000, 0.0004850800000000 ] - [ -0.0000662000000000, 0.0004731400000000, 0.0004850800000000 ] - [ -0.0214592000000000, 0.0000000000000000, 0.0011189300000000 ] - [ -0.0077294800000000, -0.0016770000000000, 0.0085025400000000 ] - [ -0.0077294800000000, 0.0016770000000000, 0.0085025400000000 ] - [ -0.0021793500000000, -0.0144475600000000, 0.0073445000000000 ] - [ -0.0077561400000000, 0.0000000000000000, 0.0113363100000000 ] - [ -0.0021793500000000, 0.0144475600000000, 0.0073445000000000 ] - [ 0.0338012100000000, 0.0000000000000000, 0.0037173200000000 ] - [ 0.0147921600000000, -0.0033403100000000, -0.0003691700000000 ] - [ 0.0147921600000000, 0.0033403100000000, -0.0003691700000000 ] - [ -0.0046884400000000, 0.0000000000000000, 0.0133141100000000 ] - [ -0.0066777500000000, 0.0005493700000000, 0.0122785100000000 ] - [ -0.0066777500000000, -0.0005493700000000, 0.0122785100000000 ] - [ 0.0172351400000000, 0.0022834600000000, 0.0000362000000000 ] - [ 0.0155631300000000, 0.0000000000000000, -0.0007907700000000 ] - [ 0.0172351400000000, -0.0022834600000000, 0.0000362000000000 ] - [ 0.0018483200000000, 0.0000000000000000, -0.0192401800000000 ] - [ -0.0012894200000000, 0.0010263300000000, -0.0015622700000000 ] - [ -0.0012894200000000, -0.0010263300000000, -0.0015622700000000 ] - [ -0.0052352300000000, 0.0000000000000000, -0.0028382000000000 ] - [ -0.0019893500000000, 0.0005007000000000, 0.0000929000000000 ] - [ -0.0019893500000000, -0.0005007000000000, 0.0000929000000000 ] - [ -0.1343590000000000, 0.0000000000000000, 0.0965460400000000 ] - [ -0.0058453800000000, 0.0007673700000000, 0.0046004600000000 ] - [ -0.0058453800000000, -0.0007673700000000, 0.0046004600000000 ] - [ -0.0053821400000000, 0.0151309600000000, -0.0078928200000000 ] - [ -0.0012556800000000, 0.0000000000000000, -0.0011778400000000 ] - [ -0.0053821400000000, -0.0151309600000000, -0.0078928200000000 ] - [ -0.0024517700000000, 0.0007751300000000, -0.0016187600000000 ] - [ -0.0008991400000000, 0.0000000000000000, -0.0002724400000000 ] - [ -0.0024517700000000, -0.0007751300000000, -0.0016187600000000 ] - [ -0.0058641600000000, 0.0000000000000000, 0.0017286800000000 ] - [ -0.0017335200000000, 0.0005238300000000, 0.0010463300000000 ] - [ -0.0017335200000000, -0.0005238300000000, 0.0010463300000000 ] - [ 0.0049497100000000, 0.0000000000000000, -0.0186145500000000 ] - [ 0.0009411000000000, -0.0017748400000000, -0.0060935900000000 ] - [ 0.0009411000000000, 0.0017748400000000, -0.0060935900000000 ] - [ -0.0013890600000000, -0.0013730800000000, 0.0026144200000000 ] - [ 0.0000991500000000, 0.0000000000000000, 0.0000395200000000 ] - [ -0.0013890600000000, 0.0013730800000000, 0.0026144200000000 ] - [ -0.0008560500000000, -0.0005618100000000, -0.0045917900000000 ] - [ -0.0003311200000000, 0.0000000000000000, -0.0012958000000000 ] - [ -0.0008560500000000, 0.0005618100000000, -0.0045917900000000 ] - [ 0.0027698000000000, -0.0013035400000000, -0.0036936000000000 ] - [ 0.0016689300000000, 0.0000000000000000, -0.0028129800000000 ] - [ 0.0027698000000000, 0.0013035400000000, -0.0036936000000000 ] - [ 0.0359211900000000, 0.0000000000000000, -0.0052143000000000 ] - [ -0.0001296100000000, 0.0010060600000000, 0.0003839700000000 ] - [ -0.0001296100000000, -0.0010060600000000, 0.0003839700000000 ] - [ 0.0016913600000000, -0.0000801500000000, 0.0015578300000000 ] - [ 0.0013213500000000, 0.0000000000000000, 0.0012696600000000 ] - [ 0.0016913600000000, 0.0000801500000000, 0.0015578300000000 ] - [ 0.0016319200000000, 0.0000352800000000, 0.0005192100000000 ] - [ 0.0011996300000000, 0.0000000000000000, 0.0004380000000000 ] - [ 0.0016319200000000, -0.0000352800000000, 0.0005192100000000 ] - [ 0.0015494200000000, 0.0000580100000000, -0.0011155100000000 ] - [ 0.0008035900000000, 0.0000000000000000, -0.0005767100000000 ] - [ 0.0015494200000000, -0.0000580100000000, -0.0011155100000000 ] - [ 0.0022182800000000, 0.0000000000000000, 0.0003127400000000 ] - [ 0.0015146300000000, -0.0001203600000000, 0.0000093300000000 ] - [ 0.0015146300000000, 0.0001203600000000, 0.0000093300000000 ] - [ 0.0015844800000000, 0.0000000000000000, 0.0005658400000000 ] - [ 0.0009280600000000, 0.0001216600000000, 0.0005622900000000 ] - [ 0.0009280600000000, -0.0001216600000000, 0.0005622900000000 ] - [ 0.0013615000000000, 0.0005244000000000, 0.0024305400000000 ] - [ 0.0009511400000000, 0.0000000000000000, 0.0023398300000000 ] - [ 0.0013615000000000, -0.0005244000000000, 0.0024305400000000 ] - [ 0.0026956700000000, 0.0006327200000000, -0.0040678400000000 ] - [ 0.0025202200000000, 0.0000000000000000, -0.0041455700000000 ] - [ 0.0026956700000000, -0.0006327200000000, -0.0040678400000000 ] - [ 0.0059333300000000, 0.0000000000000000, -0.0034973300000000 ] - [ 0.0022489200000000, 0.0003599100000000, -0.0021092300000000 ] - [ 0.0022489200000000, -0.0003599100000000, -0.0021092300000000 ] - [ 0.0011812700000000, 0.0000000000000000, 0.0004054700000000 ] - [ 0.0006059400000000, 0.0003887100000000, 0.0004918600000000 ] - [ 0.0006059400000000, -0.0003887100000000, 0.0004918600000000 ] - [ 0.0032213400000000, 0.0000000000000000, 0.0005726100000000 ] - [ 0.0024029300000000, 0.0013676300000000, -0.0019203700000000 ] - [ 0.0024029300000000, -0.0013676300000000, -0.0019203700000000 ] - [ 0.0053949100000000, -0.0007082400000000, 0.0031142900000000 ] - [ 0.0034363200000000, 0.0000000000000000, 0.0019908000000000 ] - [ 0.0053949100000000, 0.0007082400000000, 0.0031142900000000 ]- atom: 67 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0064563500000000, 0.0009826300000000, 0.0006789400000000 ] - [ -0.0019490400000000, 0.0000000000000000, 0.0002290600000000 ] - [ -0.0064563500000000, -0.0009826300000000, 0.0006789400000000 ] - [ 0.0025611700000000, 0.0000000000000000, 0.0023844300000000 ] - [ 0.0017375900000000, -0.0004877400000000, 0.0012267800000000 ] - [ 0.0017375900000000, 0.0004877400000000, 0.0012267800000000 ] - [ 0.0035496700000000, 0.0000000000000000, 0.0000397900000000 ] - [ 0.0017496600000000, -0.0004127200000000, 0.0001260500000000 ] - [ 0.0017496600000000, 0.0004127200000000, 0.0001260500000000 ] - [ 0.0024924000000000, 0.0030645600000000, -0.0007719200000000 ] - [ 0.0004213500000000, 0.0000000000000000, 0.0003719400000000 ] - [ 0.0024924000000000, -0.0030645600000000, -0.0007719200000000 ] - [ -0.0312862300000000, 0.0000000000000000, 0.0165652000000000 ] - [ -0.0033545500000000, 0.0071566600000000, 0.0005387800000000 ] - [ -0.0033545500000000, -0.0071566600000000, 0.0005387800000000 ] - [ -0.0124783100000000, 0.0000000000000000, -0.0130887100000000 ] - [ -0.0033890700000000, 0.0003999300000000, -0.0037228000000000 ] - [ -0.0033890700000000, -0.0003999300000000, -0.0037228000000000 ] - [ -0.0446420100000000, 0.0000000000000000, 0.0121974200000000 ] - [ -0.0106890700000000, -0.0058970400000000, -0.0130993100000000 ] - [ -0.0106890700000000, 0.0058970400000000, -0.0130993100000000 ] - [ -0.0119990000000000, 0.0002487500000000, -0.0018210300000000 ] - [ -0.0039508600000000, 0.0000000000000000, -0.0009886500000000 ] - [ -0.0119990000000000, -0.0002487500000000, -0.0018210300000000 ] - [ 0.0018910500000000, -0.0042023400000000, -0.0057929400000000 ] - [ 0.0016394600000000, 0.0000000000000000, -0.0009588000000000 ] - [ 0.0018910500000000, 0.0042023400000000, -0.0057929400000000 ] - [ -0.0036716400000000, -0.0098615700000000, 0.0123695500000000 ] - [ -0.0058338900000000, 0.0000000000000000, 0.0099921800000000 ] - [ -0.0036716400000000, 0.0098615700000000, 0.0123695500000000 ] - [ 0.0038588700000000, 0.0001121400000000, 0.0000821100000000 ] - [ 0.0021213600000000, 0.0000000000000000, -0.0004020100000000 ] - [ 0.0038588700000000, -0.0001121400000000, 0.0000821100000000 ] - [ 0.0012940100000000, 0.0003422000000000, -0.0002615400000000 ] - [ 0.0008274200000000, 0.0000000000000000, -0.0004561100000000 ] - [ 0.0012940100000000, -0.0003422000000000, -0.0002615400000000 ] - [ -0.0014839600000000, 0.0010801100000000, -0.0141871800000000 ] - [ -0.0025022400000000, 0.0000000000000000, -0.0142902600000000 ] - [ -0.0014839600000000, -0.0010801100000000, -0.0141871800000000 ] - [ 0.0035267500000000, 0.0000000000000000, -0.0013156300000000 ] - [ 0.0011262200000000, 0.0003185200000000, -0.0002769800000000 ] - [ 0.0011262200000000, -0.0003185200000000, -0.0002769800000000 ] - [ 0.0033225200000000, 0.0000000000000000, 0.0035644200000000 ] - [ 0.0018154900000000, 0.0004721600000000, 0.0026185700000000 ] - [ 0.0018154900000000, -0.0004721600000000, 0.0026185700000000 ] - [ 0.0065594100000000, 0.0000000000000000, 0.0149277400000000 ] - [ -0.0071092200000000, 0.0016741600000000, 0.0075823400000000 ] - [ -0.0071092200000000, -0.0016741600000000, 0.0075823400000000 ] - [ -0.0127184300000000, 0.0146064100000000, 0.0167651800000000 ] - [ -0.0071617000000000, 0.0000000000000000, 0.0127670600000000 ] - [ -0.0127184300000000, -0.0146064100000000, 0.0167651800000000 ] - [ -0.0040728600000000, 0.0000000000000000, -0.0056018100000000 ] - [ 0.0153003500000000, 0.0033753100000000, -0.0014466000000000 ] - [ 0.0153003500000000, -0.0033753100000000, -0.0014466000000000 ] - [ -0.0102293000000000, 0.0000000000000000, 0.0107860600000000 ] - [ -0.0082492800000000, -0.0005466400000000, 0.0118183100000000 ] - [ -0.0082492800000000, 0.0005466400000000, 0.0118183100000000 ] - [ 0.0128419500000000, -0.0022764000000000, -0.0018474400000000 ] - [ 0.0145180100000000, 0.0000000000000000, -0.0010207900000000 ] - [ 0.0128419500000000, 0.0022764000000000, -0.0018474400000000 ] - [ -0.0014554800000000, 0.0000000000000000, 0.0202193900000000 ] - [ 0.0016274400000000, -0.0010400200000000, 0.0025073400000000 ] - [ 0.0016274400000000, 0.0010400200000000, 0.0025073400000000 ] - [ 0.0057799200000000, 0.0000000000000000, 0.0037031200000000 ] - [ 0.0025148000000000, -0.0005052700000000, 0.0008393400000000 ] - [ 0.0025148000000000, 0.0005052700000000, 0.0008393400000000 ] - [ 0.1340242900000000, 0.0000000000000000, -0.0964408900000000 ] - [ 0.0042144400000000, -0.0007845700000000, -0.0038455100000000 ] - [ 0.0042144400000000, 0.0007845700000000, -0.0038455100000000 ] - [ 0.0061166600000000, -0.0152752800000000, 0.0069561600000000 ] - [ 0.0020564200000000, 0.0000000000000000, 0.0001321700000000 ] - [ 0.0061166600000000, 0.0152752800000000, 0.0069561600000000 ] - [ 0.0029231200000000, -0.0007860500000000, 0.0023364800000000 ] - [ 0.0013627900000000, 0.0000000000000000, 0.0009739200000000 ] - [ 0.0029231200000000, 0.0007860500000000, 0.0023364800000000 ] - [ 0.0061455800000000, 0.0000000000000000, 0.0023388500000000 ] - [ 0.0019766400000000, -0.0005397400000000, 0.0029361700000000 ] - [ 0.0019766400000000, 0.0005397400000000, 0.0029361700000000 ] - [ -0.0011434500000000, 0.0000000000000000, 0.0099176600000000 ] - [ 0.0029493300000000, 0.0017863700000000, -0.0027668700000000 ] - [ 0.0029493300000000, -0.0017863700000000, -0.0027668700000000 ] - [ 0.0042403700000000, 0.0013654200000000, -0.0058561400000000 ] - [ 0.0027195900000000, 0.0000000000000000, -0.0032696900000000 ] - [ 0.0042403700000000, -0.0013654200000000, -0.0058561400000000 ] - [ 0.0008099500000000, 0.0005635900000000, 0.0048181000000000 ] - [ 0.0002750600000000, 0.0000000000000000, 0.0014888000000000 ] - [ 0.0008099500000000, -0.0005635900000000, 0.0048181000000000 ] - [ -0.0009937400000000, 0.0013177700000000, -0.0012067600000000 ] - [ 0.0001060200000000, 0.0000000000000000, -0.0021010800000000 ] - [ -0.0009937400000000, -0.0013177700000000, -0.0012067600000000 ] - [ -0.0339540300000000, 0.0000000000000000, 0.0065296300000000 ] - [ 0.0016503400000000, -0.0010131200000000, 0.0010950900000000 ] - [ 0.0016503400000000, 0.0010131200000000, 0.0010950900000000 ] - [ -0.0013584100000000, 0.0000812700000000, -0.0006408000000000 ] - [ -0.0009873500000000, 0.0000000000000000, -0.0003509500000000 ] - [ -0.0013584100000000, -0.0000812700000000, -0.0006408000000000 ] - [ -0.0011244700000000, -0.0000325100000000, 0.0004094200000000 ] - [ -0.0006906700000000, 0.0000000000000000, 0.0004885500000000 ] - [ -0.0011244700000000, 0.0000325100000000, 0.0004094200000000 ] - [ -0.0032293500000000, -0.0000558200000000, 0.0019174900000000 ] - [ -0.0024806900000000, 0.0000000000000000, 0.0013767600000000 ] - [ -0.0032293500000000, 0.0000558200000000, 0.0019174900000000 ] - [ -0.0014343400000000, 0.0000000000000000, -0.0013692000000000 ] - [ -0.0007300300000000, 0.0001242300000000, -0.0010655800000000 ] - [ -0.0007300300000000, -0.0001242300000000, -0.0010655800000000 ] - [ -0.0011359000000000, 0.0000000000000000, 0.0001253900000000 ] - [ -0.0004796200000000, -0.0001199400000000, 0.0001309700000000 ] - [ -0.0004796200000000, 0.0001199400000000, 0.0001309700000000 ] - [ -0.0011355600000000, -0.0005210200000000, 0.0015381400000000 ] - [ -0.0007236900000000, 0.0000000000000000, 0.0016300700000000 ] - [ -0.0011355600000000, 0.0005210200000000, 0.0015381400000000 ] - [ 0.0011814000000000, -0.0006317400000000, -0.0048098800000000 ] - [ 0.0013577000000000, 0.0000000000000000, -0.0047326400000000 ] - [ 0.0011814000000000, 0.0006317400000000, -0.0048098800000000 ] - [ -0.0031103200000000, 0.0000000000000000, 0.0002717900000000 ] - [ 0.0005492800000000, -0.0003600200000000, -0.0011065400000000 ] - [ 0.0005492800000000, 0.0003600200000000, -0.0011065400000000 ] - [ -0.0012519600000000, 0.0000000000000000, -0.0002333600000000 ] - [ -0.0006718200000000, -0.0003887300000000, -0.0003155700000000 ] - [ -0.0006718200000000, 0.0003887300000000, -0.0003155700000000 ] - [ -0.0014774100000000, 0.0000000000000000, -0.0054941100000000 ] - [ -0.0006452200000000, -0.0013795500000000, -0.0030039900000000 ] - [ -0.0006452200000000, 0.0013795500000000, -0.0030039900000000 ] - [ -0.0038801400000000, 0.0007170800000000, -0.0016443000000000 ] - [ -0.0019076200000000, 0.0000000000000000, -0.0005100400000000 ] - [ -0.0038801400000000, -0.0007170800000000, -0.0016443000000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001332300000000, 0.0030002300000000, 0.0016121200000000 ] - [ -0.0003915600000000, -0.0018689700000000, 0.0000882400000000 ] - [ -0.0007599000000000, 0.0028354800000000, -0.0012831600000000 ] - [ 0.0007129000000000, 0.0009987600000000, 0.0006445800000000 ] - [ 0.0010964700000000, -0.0004849300000000, 0.0007192100000000 ] - [ 0.0003375400000000, -0.0004873600000000, 0.0005730800000000 ] - [ -0.0003956300000000, 0.0005316700000000, 0.0000877400000000 ] - [ -0.0001984700000000, -0.0002630100000000, 0.0001140300000000 ] - [ -0.0005866900000000, -0.0002648100000000, 0.0000609400000000 ] - [ -0.0002328300000000, 0.0004934700000000, 0.0006758400000000 ] - [ 0.0007152500000000, -0.0008848300000000, 0.0006457800000000 ] - [ 0.0016777000000000, 0.0004675700000000, 0.0006145500000000 ] - [ -0.0007907700000000, 0.0125964700000000, -0.0006834100000000 ] - [ -0.0013583300000000, -0.0070640600000000, -0.0010503100000000 ] - [ 0.0001551500000000, -0.0070446200000000, -0.0009390000000000 ] - [ -0.0006077200000000, 0.0020979300000000, -0.0012292600000000 ] - [ 0.0002637600000000, -0.0009976200000000, -0.0012967500000000 ] - [ -0.0014128400000000, -0.0010117700000000, -0.0011064800000000 ] - [ -0.0043798600000000, 0.0143712600000000, -0.0143621900000000 ] - [ -0.0033427900000000, -0.0037626400000000, -0.0139450200000000 ] - [ -0.0059009100000000, -0.0037448300000000, -0.0143029900000000 ] - [ 0.0019937900000000, 0.0008415900000000, 0.0027559800000000 ] - [ -0.0008373700000000, -0.0020986100000000, -0.0005918300000000 ] - [ -0.0036682900000000, 0.0008037200000000, -0.0039348100000000 ] - [ 0.0015565300000000, 0.0005621600000000, -0.0002785000000000 ] - [ 0.0008656000000000, -0.0014951700000000, 0.0015436700000000 ] - [ 0.0001678900000000, 0.0005159800000000, 0.0033432800000000 ] - [ -0.0048077100000000, 0.0010492800000000, 0.0091853400000000 ] - [ -0.0074235000000000, -0.0021145400000000, 0.0080448600000000 ] - [ -0.0100395900000000, 0.0009932400000000, 0.0069143300000000 ] - [ -0.0001499600000000, 0.0001848600000000, -0.0007855000000000 ] - [ -0.0006007700000000, -0.0003659900000000, -0.0009966600000000 ] - [ -0.0010531600000000, 0.0001815200000000, -0.0012046100000000 ] - [ -0.0005228900000000, 0.0001830200000000, -0.0012438000000000 ] - [ -0.0005823800000000, -0.0003625300000000, -0.0011988700000000 ] - [ -0.0006412100000000, 0.0001800100000000, -0.0011562700000000 ] - [ -0.0047202400000000, 0.0003038100000000, -0.0141581300000000 ] - [ -0.0046235300000000, -0.0005702700000000, -0.0141273900000000 ] - [ -0.0045290400000000, 0.0002962800000000, -0.0140975500000000 ] - [ -0.0008369300000000, 0.0003587600000000, -0.0005958800000000 ] - [ -0.0011536200000000, -0.0001751100000000, -0.0006624400000000 ] - [ -0.0005298700000000, -0.0001784400000000, -0.0005257500000000 ] - [ 0.0008604300000000, 0.0006989000000000, 0.0015416600000000 ] - [ -0.0003975100000000, -0.0003382700000000, 0.0007262000000000 ] - [ 0.0021102800000000, -0.0003387000000000, 0.0023510800000000 ] - [ -0.0073998900000000, 0.0013211200000000, 0.0080628200000000 ] - [ -0.0088045300000000, -0.0005424500000000, 0.0081369500000000 ] - [ -0.0060623000000000, -0.0005477600000000, 0.0079534800000000 ] - [ -0.0146182000000000, 0.0044915500000000, 0.0164597600000000 ] - [ -0.0074605800000000, 0.0025064100000000, 0.0120455300000000 ] - [ -0.0003871900000000, 0.0044497200000000, 0.0076999900000000 ] - [ 0.0150765000000000, -0.0027454100000000, -0.0008892100000000 ] - [ 0.0143422400000000, 0.0012087600000000, -0.0012205800000000 ] - [ 0.0157342700000000, 0.0012120800000000, -0.0005954500000000 ] - [ -0.0074630900000000, -0.0004275200000000, 0.0120448100000000 ] - [ -0.0071183200000000, 0.0001628100000000, 0.0119867300000000 ] - [ -0.0077967100000000, 0.0001635100000000, 0.0121084300000000 ] - [ 0.0156385800000000, -0.0004706200000000, -0.0009248200000000 ] - [ 0.0150462800000000, 0.0009271400000000, -0.0009048600000000 ] - [ 0.0144489600000000, -0.0004585000000000, -0.0008916400000000 ] - [ 0.0001522900000000, 0.0014338700000000, 0.0005410900000000 ] - [ 0.0004985100000000, 0.0009906500000000, -0.0004162500000000 ] - [ -0.0001592800000000, 0.0009899000000000, 0.0013283500000000 ] - [ 0.0002477700000000, -0.0036731500000000, 0.0004461100000000 ] - [ -0.0005146900000000, 0.0010681300000000, 0.0011670700000000 ] - [ 0.0010183800000000, 0.0010616700000000, -0.0002298100000000 ] - [ -0.0009819500000000, -0.0489743400000000, 0.0002421300000000 ] - [ -0.0016166700000000, 0.0014359600000000, 0.0008438400000000 ] - [ -0.0000609500000000, 0.0014424800000000, -0.0000507500000000 ] - [ 0.0038091000000000, 0.0102606400000000, -0.0123149100000000 ] - [ 0.0003948100000000, 0.0031724500000000, -0.0005287300000000 ] - [ -0.0029593200000000, 0.0101784300000000, 0.0110911200000000 ] - [ 0.0003171100000000, -0.0007636800000000, -0.0001638200000000 ] - [ 0.0002261500000000, 0.0015761800000000, 0.0003469600000000 ] - [ 0.0001415600000000, -0.0007338600000000, 0.0008570300000000 ] - [ 0.0001293400000000, -0.0034212100000000, 0.0020002500000000 ] - [ -0.0003878700000000, 0.0014075900000000, 0.0016451300000000 ] - [ 0.0006137400000000, 0.0014147200000000, 0.0023236100000000 ] - [ 0.0019627300000000, -0.0015303100000000, -0.0044776400000000 ] - [ 0.0016122900000000, 0.0010940500000000, -0.0042391700000000 ] - [ 0.0022670800000000, 0.0010993100000000, -0.0046335600000000 ] - [ 0.0000418500000000, 0.0002102600000000, -0.0016231000000000 ] - [ 0.0014012900000000, 0.0004966900000000, -0.0016076400000000 ] - [ 0.0027596600000000, 0.0002134800000000, -0.0015944100000000 ] - [ -0.0006851000000000, -0.0000397400000000, 0.0003494400000000 ] - [ -0.0000319200000000, 0.0004253900000000, 0.0000896100000000 ] - [ 0.0006222800000000, -0.0000325700000000, -0.0001657400000000 ] - [ -0.0000593900000000, -0.0002955300000000, -0.0026561800000000 ] - [ 0.0008874900000000, 0.0003427700000000, -0.0024594800000000 ] - [ 0.0018328000000000, -0.0002862400000000, -0.0022600300000000 ] - [ 0.0006879600000000, -0.0039571000000000, 0.0007359800000000 ] - [ 0.0020486900000000, 0.0007821400000000, 0.0009569500000000 ] - [ -0.0005036200000000, 0.0007808500000000, 0.0005259200000000 ] - [ 0.0000886500000000, -0.0001140800000000, 0.0004204600000000 ] - [ 0.0001684600000000, 0.0002284200000000, 0.0004611500000000 ] - [ 0.0002488000000000, -0.0001125200000000, 0.0005018100000000 ] - [ 0.0002259300000000, -0.0000833200000000, 0.0004879200000000 ] - [ 0.0002577700000000, 0.0001598700000000, 0.0004622900000000 ] - [ 0.0002906300000000, -0.0000818600000000, 0.0004369400000000 ] - [ -0.0008916300000000, -0.0000659700000000, 0.0004344500000000 ] - [ -0.0008338700000000, 0.0001455200000000, 0.0003978300000000 ] - [ -0.0007743300000000, -0.0000648300000000, 0.0003590800000000 ] - [ 0.0003952900000000, -0.0003779400000000, -0.0005267300000000 ] - [ 0.0004193100000000, 0.0001857100000000, -0.0005013700000000 ] - [ 0.0003726700000000, 0.0001884000000000, -0.0005517300000000 ] - [ 0.0002268800000000, -0.0002856900000000, 0.0003481000000000 ] - [ 0.0004192500000000, 0.0001534800000000, 0.0004147400000000 ] - [ 0.0000376300000000, 0.0001548500000000, 0.0002813400000000 ] - [ 0.0000865200000000, -0.0001573200000000, 0.0019599200000000 ] - [ 0.0001160300000000, 0.0003105600000000, 0.0019854100000000 ] - [ 0.0001445200000000, -0.0001543200000000, 0.0020110500000000 ] - [ 0.0020232400000000, -0.0003321800000000, -0.0044218800000000 ] - [ 0.0019430000000000, 0.0007276800000000, -0.0044380200000000 ] - [ 0.0018626900000000, -0.0003286000000000, -0.0044536000000000 ] - [ 0.0013950600000000, -0.0002018900000000, -0.0016071000000000 ] - [ 0.0016119600000000, 0.0001232900000000, -0.0017038100000000 ] - [ 0.0011957200000000, 0.0001259800000000, -0.0015180000000000 ] - [ -0.0000343400000000, -0.0002786200000000, 0.0000927600000000 ] - [ 0.0001341200000000, 0.0001291300000000, 0.0003401600000000 ] - [ -0.0001959700000000, 0.0001312700000000, -0.0001552100000000 ] - [ 0.0008957100000000, -0.0018014900000000, -0.0024617900000000 ] - [ 0.0032415900000000, 0.0018250500000000, -0.0019061400000000 ] - [ -0.0014395100000000, 0.0018051300000000, -0.0030070800000000 ] - [ 0.0000210600000000, -0.0001461600000000, 0.0004214300000000 ] - [ 0.0007706100000000, 0.0002848600000000, 0.0007437000000000 ] - [ 0.0015177500000000, -0.0001420300000000, 0.0010646600000000 ]- atom: 67 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0048037500000000, 0.0001454900000000, 0.0055340700000000 ] - [ -0.0012262600000000, 0.0000000000000000, 0.0007704100000000 ] - [ -0.0048037500000000, -0.0001454900000000, 0.0055340700000000 ] - [ 0.0006211600000000, 0.0000000000000000, 0.0022401400000000 ] - [ 0.0009679200000000, -0.0001111800000000, 0.0011995800000000 ] - [ 0.0009679200000000, 0.0001111800000000, 0.0011995800000000 ] - [ 0.0030326300000000, 0.0000000000000000, -0.0001368600000000 ] - [ 0.0013115700000000, -0.0003881000000000, 0.0000779000000000 ] - [ 0.0013115700000000, 0.0003881000000000, 0.0000779000000000 ] - [ 0.0040130100000000, 0.0032316400000000, -0.0009505200000000 ] - [ 0.0010171300000000, 0.0000000000000000, 0.0003478600000000 ] - [ 0.0040130100000000, -0.0032316400000000, -0.0009505200000000 ] - [ -0.0301651700000000, 0.0000000000000000, 0.0602714600000000 ] - [ -0.0016922100000000, 0.0127363600000000, 0.0032585700000000 ] - [ -0.0016922100000000, -0.0127363600000000, 0.0032585700000000 ] - [ -0.0085489400000000, 0.0000000000000000, -0.0298098200000000 ] - [ -0.0027255600000000, 0.0005270000000000, -0.0061300500000000 ] - [ -0.0027255600000000, -0.0005270000000000, -0.0061300500000000 ] - [ -0.0232851200000000, 0.0000000000000000, 0.0235338700000000 ] - [ -0.0100718900000000, -0.0067007000000000, -0.0123265700000000 ] - [ -0.0100718900000000, 0.0067007000000000, -0.0123265700000000 ] - [ -0.0153860300000000, 0.0058012600000000, -0.0062798200000000 ] - [ -0.0044897300000000, 0.0000000000000000, -0.0011739200000000 ] - [ -0.0153860300000000, -0.0058012600000000, -0.0062798200000000 ] - [ 0.0028746900000000, -0.0032595000000000, -0.0082430600000000 ] - [ 0.0017302900000000, 0.0000000000000000, -0.0015231000000000 ] - [ 0.0028746900000000, 0.0032595000000000, -0.0082430600000000 ] - [ -0.0044310100000000, -0.0092453700000000, 0.0146753000000000 ] - [ -0.0062958700000000, 0.0000000000000000, 0.0100921600000000 ] - [ -0.0044310100000000, 0.0092453700000000, 0.0146753000000000 ] - [ 0.0029969700000000, 0.0001081400000000, 0.0000823300000000 ] - [ 0.0014476900000000, 0.0000000000000000, -0.0004300100000000 ] - [ 0.0029969700000000, -0.0001081400000000, 0.0000823300000000 ] - [ 0.0005991000000000, 0.0003360600000000, -0.0007872400000000 ] - [ 0.0002353500000000, 0.0000000000000000, -0.0008935000000000 ] - [ 0.0005991000000000, -0.0003360600000000, -0.0007872400000000 ] - [ -0.0022344600000000, 0.0010322500000000, -0.0139907400000000 ] - [ -0.0030101700000000, 0.0000000000000000, -0.0140357500000000 ] - [ -0.0022344600000000, -0.0010322500000000, -0.0139907400000000 ] - [ 0.0029405000000000, 0.0000000000000000, -0.0014493800000000 ] - [ 0.0008107900000000, 0.0003237400000000, -0.0006046200000000 ] - [ 0.0008107900000000, -0.0003237400000000, -0.0006046200000000 ] - [ 0.0013607700000000, 0.0000000000000000, 0.0019341400000000 ] - [ 0.0003044300000000, 0.0003258700000000, 0.0012208300000000 ] - [ 0.0003044300000000, -0.0003258700000000, 0.0012208300000000 ] - [ 0.0060258900000000, 0.0000000000000000, 0.0168858700000000 ] - [ -0.0070655000000000, 0.0014621000000000, 0.0091556200000000 ] - [ -0.0070655000000000, -0.0014621000000000, 0.0091556200000000 ] - [ -0.0158212900000000, 0.0159312800000000, 0.0158935700000000 ] - [ -0.0073260200000000, 0.0000000000000000, 0.0127474700000000 ] - [ -0.0158212900000000, -0.0159312800000000, 0.0158935700000000 ] - [ -0.0006636700000000, 0.0000000000000000, -0.0121272000000000 ] - [ 0.0151494900000000, 0.0032116100000000, -0.0019046000000000 ] - [ 0.0151494900000000, -0.0032116100000000, -0.0019046000000000 ] - [ -0.0097215800000000, 0.0000000000000000, 0.0103214700000000 ] - [ -0.0078894100000000, -0.0005476200000000, 0.0114972300000000 ] - [ -0.0078894100000000, 0.0005476200000000, 0.0114972300000000 ] - [ 0.0133207600000000, -0.0022821300000000, -0.0022519600000000 ] - [ 0.0145102900000000, 0.0000000000000000, -0.0012858100000000 ] - [ 0.0133207600000000, 0.0022821300000000, -0.0022519600000000 ] - [ -0.0016735800000000, 0.0000000000000000, 0.0327818000000000 ] - [ 0.0013352700000000, -0.0018069200000000, 0.0037229800000000 ] - [ 0.0013352700000000, 0.0018069200000000, 0.0037229800000000 ] - [ -0.0003345500000000, 0.0000000000000000, 0.0340769800000000 ] - [ 0.0006540100000000, 0.0007337200000000, 0.0026002200000000 ] - [ 0.0006540100000000, -0.0007337200000000, 0.0026002200000000 ] - [ 0.1143812900000000, 0.0000000000000000, -0.1810793500000000 ] - [ 0.0041091500000000, -0.0005651200000000, -0.0063589800000000 ] - [ 0.0041091500000000, 0.0005651200000000, -0.0063589800000000 ] - [ 0.0019632400000000, -0.0289412200000000, 0.0110117400000000 ] - [ 0.0020928600000000, 0.0000000000000000, 0.0000898000000000 ] - [ 0.0019632400000000, 0.0289412200000000, 0.0110117400000000 ] - [ 0.0020554100000000, -0.0006765400000000, 0.0038865700000000 ] - [ 0.0011868400000000, 0.0000000000000000, 0.0013413900000000 ] - [ 0.0020554100000000, 0.0006765400000000, 0.0038865700000000 ] - [ 0.0078356300000000, 0.0000000000000000, 0.0161983900000000 ] - [ 0.0017639900000000, -0.0019803300000000, 0.0034009600000000 ] - [ 0.0017639900000000, 0.0019803300000000, 0.0034009600000000 ] - [ -0.0003475700000000, 0.0000000000000000, 0.0088071100000000 ] - [ 0.0026635500000000, 0.0015169800000000, -0.0025417200000000 ] - [ 0.0026635500000000, -0.0015169800000000, -0.0025417200000000 ] - [ 0.0067955500000000, 0.0004992100000000, -0.0066665100000000 ] - [ 0.0030894700000000, 0.0000000000000000, -0.0035842800000000 ] - [ 0.0067955500000000, -0.0004992100000000, -0.0066665100000000 ] - [ 0.0014229200000000, 0.0000221400000000, 0.0065246900000000 ] - [ 0.0004253500000000, 0.0000000000000000, 0.0018707800000000 ] - [ 0.0014229200000000, -0.0000221400000000, 0.0065246900000000 ] - [ -0.0009564100000000, 0.0012277700000000, -0.0008794800000000 ] - [ 0.0003588700000000, 0.0000000000000000, -0.0019611700000000 ] - [ -0.0009564100000000, -0.0012277700000000, -0.0008794800000000 ] - [ -0.0324610800000000, 0.0000000000000000, -0.0102580100000000 ] - [ 0.0000219700000000, -0.0009134200000000, -0.0004651400000000 ] - [ 0.0000219700000000, 0.0009134200000000, -0.0004651400000000 ] - [ -0.0007230500000000, 0.0000014800000000, -0.0002934600000000 ] - [ -0.0004451500000000, 0.0000000000000000, -0.0000260500000000 ] - [ -0.0007230500000000, -0.0000014800000000, -0.0002934600000000 ] - [ -0.0008419300000000, -0.0000346800000000, 0.0004402300000000 ] - [ -0.0004533400000000, 0.0000000000000000, 0.0004843500000000 ] - [ -0.0008419300000000, 0.0000346800000000, 0.0004402300000000 ] - [ -0.0026928700000000, -0.0000433300000000, 0.0015164600000000 ] - [ -0.0020472000000000, 0.0000000000000000, 0.0010712600000000 ] - [ -0.0026928700000000, 0.0000433300000000, 0.0015164600000000 ] - [ -0.0010493100000000, 0.0000000000000000, -0.0012960500000000 ] - [ -0.0004659300000000, 0.0001124100000000, -0.0009720000000000 ] - [ -0.0004659300000000, -0.0001124100000000, -0.0009720000000000 ] - [ -0.0007336100000000, 0.0000000000000000, 0.0003141400000000 ] - [ -0.0001346600000000, -0.0000998800000000, 0.0003456300000000 ] - [ -0.0001346600000000, 0.0000998800000000, 0.0003456300000000 ] - [ -0.0009685300000000, -0.0004788500000000, 0.0016601600000000 ] - [ -0.0005646400000000, 0.0000000000000000, 0.0017521300000000 ] - [ -0.0009685300000000, 0.0004788500000000, 0.0016601600000000 ] - [ 0.0016547800000000, -0.0005631600000000, -0.0046895800000000 ] - [ 0.0017835500000000, 0.0000000000000000, -0.0046046800000000 ] - [ 0.0016547800000000, 0.0005631600000000, -0.0046895800000000 ] - [ -0.0026992900000000, 0.0000000000000000, -0.0002464700000000 ] - [ 0.0004738400000000, -0.0003822400000000, -0.0013463600000000 ] - [ 0.0004738400000000, 0.0003822400000000, -0.0013463600000000 ] - [ -0.0013275100000000, 0.0000000000000000, 0.0004870700000000 ] - [ -0.0007185600000000, -0.0003780800000000, 0.0003477000000000 ] - [ -0.0007185600000000, 0.0003780800000000, 0.0003477000000000 ] - [ 0.0016422200000000, 0.0000000000000000, -0.0051413000000000 ] - [ 0.0027306100000000, 0.0010737600000000, -0.0023333600000000 ] - [ 0.0027306100000000, -0.0010737600000000, -0.0023333600000000 ] - [ -0.0031378600000000, 0.0007127500000000, -0.0015378100000000 ] - [ -0.0013125900000000, 0.0000000000000000, -0.0003548100000000 ] - [ -0.0031378600000000, -0.0007127500000000, -0.0015378100000000 ]- atom: 67 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ 0.0041475800000000, 0.0000394700000000, -0.0052633100000000 ] - [ 0.0004375200000000, 0.0000000000000000, -0.0005939300000000 ] - [ 0.0041475800000000, -0.0000394700000000, -0.0052633100000000 ] - [ 0.0008102600000000, 0.0000000000000000, -0.0009497200000000 ] - [ 0.0004663900000000, 0.0001127600000000, 0.0000916400000000 ] - [ 0.0004663900000000, -0.0001127600000000, 0.0000916400000000 ] - [ -0.0038100700000000, 0.0000000000000000, 0.0003137600000000 ] - [ -0.0020913500000000, 0.0003864000000000, 0.0001001300000000 ] - [ -0.0020913500000000, -0.0003864000000000, 0.0001001300000000 ] - [ -0.0025960700000000, -0.0032481300000000, 0.0022405500000000 ] - [ 0.0004129000000000, 0.0000000000000000, 0.0009425000000000 ] - [ -0.0025960700000000, 0.0032481300000000, 0.0022405500000000 ] - [ 0.0327532000000000, 0.0000000000000000, -0.0685679100000000 ] - [ 0.0004765500000000, -0.0127534300000000, -0.0052987900000000 ] - [ 0.0004765500000000, 0.0127534300000000, -0.0052987900000000 ] - [ 0.0074270400000000, 0.0000000000000000, 0.0274886500000000 ] - [ 0.0015438700000000, -0.0005373700000000, 0.0037564600000000 ] - [ 0.0015438700000000, 0.0005373700000000, 0.0037564600000000 ] - [ 0.0110927000000000, 0.0000000000000000, -0.0493264400000000 ] - [ 0.0008034000000000, 0.0067013800000000, -0.0159226200000000 ] - [ 0.0008034000000000, -0.0067013800000000, -0.0159226200000000 ] - [ 0.0137481800000000, -0.0058117900000000, 0.0050197700000000 ] - [ 0.0028222900000000, 0.0000000000000000, -0.0000156900000000 ] - [ 0.0137481800000000, 0.0058117900000000, 0.0050197700000000 ] - [ -0.0011248700000000, 0.0032391900000000, 0.0113488200000000 ] - [ 0.0000095500000000, 0.0000000000000000, 0.0046156400000000 ] - [ -0.0011248700000000, -0.0032391900000000, 0.0113488200000000 ] - [ -0.0104593900000000, 0.0092384100000000, 0.0014146400000000 ] - [ -0.0085526500000000, 0.0000000000000000, 0.0059954500000000 ] - [ -0.0104593900000000, -0.0092384100000000, 0.0014146400000000 ] - [ -0.0041990600000000, -0.0001105800000000, -0.0020843700000000 ] - [ -0.0026527200000000, 0.0000000000000000, -0.0015750000000000 ] - [ -0.0041990600000000, 0.0001105800000000, -0.0020843700000000 ] - [ -0.0017621500000000, -0.0003379500000000, -0.0016020100000000 ] - [ -0.0014015700000000, 0.0000000000000000, -0.0014936300000000 ] - [ -0.0017621500000000, 0.0003379500000000, -0.0016020100000000 ] - [ -0.0069982300000000, -0.0010361400000000, -0.0142646800000000 ] - [ -0.0062230500000000, 0.0000000000000000, -0.0142211300000000 ] - [ -0.0069982300000000, 0.0010361400000000, -0.0142646800000000 ] - [ -0.0046146100000000, 0.0000000000000000, 0.0002636700000000 ] - [ -0.0024777200000000, -0.0003251100000000, -0.0005821000000000 ] - [ -0.0024777200000000, 0.0003251100000000, -0.0005821000000000 ] - [ 0.0003979600000000, 0.0000000000000000, 0.0011799800000000 ] - [ 0.0014542700000000, -0.0003264600000000, 0.0018946700000000 ] - [ 0.0014542700000000, 0.0003264600000000, 0.0018946700000000 ] - [ -0.0209333300000000, 0.0000000000000000, -0.0008658100000000 ] - [ -0.0077823600000000, -0.0014668400000000, 0.0069120000000000 ] - [ -0.0077823600000000, 0.0014668400000000, 0.0069120000000000 ] - [ 0.0009294400000000, -0.0158302400000000, 0.0081385100000000 ] - [ -0.0075950500000000, 0.0000000000000000, 0.0113486700000000 ] - [ 0.0009294400000000, 0.0158302400000000, 0.0081385100000000 ] - [ 0.0306883400000000, 0.0000000000000000, 0.0101033600000000 ] - [ 0.0149388600000000, -0.0031991800000000, 0.0000904100000000 ] - [ 0.0149388600000000, 0.0031991800000000, 0.0000904100000000 ] - [ -0.0051962000000000, 0.0000000000000000, 0.0137908600000000 ] - [ -0.0070363700000000, 0.0005512100000000, 0.0126043100000000 ] - [ -0.0070363700000000, -0.0005512100000000, 0.0126043100000000 ] - [ 0.0167626300000000, 0.0022947500000000, 0.0004487500000000 ] - [ 0.0155764300000000, 0.0000000000000000, -0.0005203300000000 ] - [ 0.0167626300000000, -0.0022947500000000, 0.0004487500000000 ] - [ 0.0021195700000000, 0.0000000000000000, -0.0321467400000000 ] - [ -0.0009979800000000, 0.0018092900000000, -0.0028030100000000 ] - [ -0.0009979800000000, -0.0018092900000000, -0.0028030100000000 ] - [ 0.0009513700000000, 0.0000000000000000, -0.0328539900000000 ] - [ -0.0001162100000000, -0.0007449900000000, -0.0016913300000000 ] - [ -0.0001162100000000, 0.0007449900000000, -0.0016913300000000 ] - [ -0.1173045100000000, 0.0000000000000000, 0.1853570300000000 ] - [ -0.0057730300000000, 0.0005485000000000, 0.0071724300000000 ] - [ -0.0057730300000000, -0.0005485000000000, 0.0071724300000000 ] - [ -0.0012019300000000, 0.0291820300000000, -0.0120139700000000 ] - [ -0.0013051000000000, 0.0000000000000000, -0.0011414900000000 ] - [ -0.0012019300000000, -0.0291820300000000, -0.0120139700000000 ] - [ -0.0016069200000000, 0.0007084500000000, -0.0031908000000000 ] - [ -0.0007322300000000, 0.0000000000000000, -0.0006479600000000 ] - [ -0.0016069200000000, -0.0007084500000000, -0.0031908000000000 ] - [ -0.0076921100000000, 0.0000000000000000, -0.0122864100000000 ] - [ -0.0015328500000000, 0.0019873600000000, 0.0005715400000000 ] - [ -0.0015328500000000, -0.0019873600000000, 0.0005715400000000 ] - [ 0.0041918300000000, 0.0000000000000000, -0.0176370800000000 ] - [ 0.0012219000000000, -0.0015149500000000, -0.0063344800000000 ] - [ 0.0012219000000000, 0.0015149500000000, -0.0063344800000000 ] - [ -0.0039736100000000, -0.0005111700000000, 0.0034775700000000 ] - [ -0.0002877700000000, 0.0000000000000000, 0.0003713600000000 ] - [ -0.0039736100000000, 0.0005111700000000, 0.0034775700000000 ] - [ -0.0014896300000000, -0.0000172600000000, -0.0063493000000000 ] - [ -0.0004884700000000, 0.0000000000000000, -0.0016912500000000 ] - [ -0.0014896300000000, 0.0000172600000000, -0.0063493000000000 ] - [ 0.0027292800000000, -0.0012261400000000, -0.0040432100000000 ] - [ 0.0014150600000000, 0.0000000000000000, -0.0029583800000000 ] - [ 0.0027292800000000, 0.0012261400000000, -0.0040432100000000 ] - [ 0.0341948100000000, 0.0000000000000000, 0.0121344600000000 ] - [ 0.0015211300000000, 0.0009088300000000, 0.0019654500000000 ] - [ 0.0015211300000000, -0.0009088300000000, 0.0019654500000000 ] - [ 0.0010563700000000, -0.0000004800000000, 0.0012131800000000 ] - [ 0.0007796200000000, 0.0000000000000000, 0.0009461600000000 ] - [ 0.0010563700000000, 0.0000004800000000, 0.0012131800000000 ] - [ 0.0013535000000000, 0.0000360900000000, 0.0004876400000000 ] - [ 0.0009641300000000, 0.0000000000000000, 0.0004425000000000 ] - [ 0.0013535000000000, -0.0000360900000000, 0.0004876400000000 ] - [ 0.0010192200000000, 0.0000443500000000, -0.0007179000000000 ] - [ 0.0003734200000000, 0.0000000000000000, -0.0002728400000000 ] - [ 0.0010192200000000, -0.0000443500000000, -0.0007179000000000 ] - [ 0.0018369200000000, 0.0000000000000000, 0.0002427100000000 ] - [ 0.0012536000000000, -0.0001107300000000, -0.0000818500000000 ] - [ 0.0012536000000000, 0.0001107300000000, -0.0000818500000000 ] - [ 0.0011844300000000, 0.0000000000000000, 0.0003789800000000 ] - [ 0.0005837700000000, 0.0001010100000000, 0.0003470400000000 ] - [ 0.0005837700000000, -0.0001010100000000, 0.0003470400000000 ] - [ 0.0011991400000000, 0.0004813500000000, 0.0023105600000000 ] - [ 0.0007950100000000, 0.0000000000000000, 0.0022184700000000 ] - [ 0.0011991400000000, -0.0004813500000000, 0.0023105600000000 ] - [ 0.0022222100000000, 0.0005650800000000, -0.0041879300000000 ] - [ 0.0020937800000000, 0.0000000000000000, -0.0042735400000000 ] - [ 0.0022222100000000, -0.0005650800000000, -0.0041879300000000 ] - [ 0.0055104300000000, 0.0000000000000000, -0.0029704600000000 ] - [ 0.0023318600000000, 0.0003841200000000, -0.0018686400000000 ] - [ 0.0023318600000000, -0.0003841200000000, -0.0018686400000000 ] - [ 0.0012706300000000, 0.0000000000000000, -0.0003159200000000 ] - [ 0.0006580300000000, 0.0003792300000000, -0.0001760300000000 ] - [ 0.0006580300000000, -0.0003792300000000, -0.0001760300000000 ] - [ 0.0000915900000000, 0.0000000000000000, 0.0002314400000000 ] - [ -0.0009957400000000, -0.0011014500000000, -0.0025897600000000 ] - [ -0.0009957400000000, 0.0011014500000000, -0.0025897600000000 ] - [ 0.0046655600000000, -0.0007090500000000, 0.0030203000000000 ] - [ 0.0028460900000000, 0.0000000000000000, 0.0018395100000000 ] - [ 0.0046655600000000, 0.0007090500000000, 0.0030203000000000 ]- atom: 70 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0017474600000000, 0.0000000000000000, -0.0039032400000000 ] - [ 0.0007852800000000, -0.0006258400000000, -0.0004628600000000 ] - [ 0.0007852800000000, 0.0006258400000000, -0.0004628600000000 ] - [ -0.0021416600000000, -0.0023755600000000, 0.0009187100000000 ] - [ -0.0021416600000000, 0.0023755600000000, 0.0009187100000000 ] - [ -0.0000535700000000, 0.0000000000000000, 0.0005882100000000 ] - [ -0.0018679100000000, -0.0005257800000000, -0.0002237400000000 ] - [ -0.0018679100000000, 0.0005257800000000, -0.0002237400000000 ] - [ -0.0012982000000000, 0.0000000000000000, 0.0000134300000000 ] - [ -0.0061419300000000, 0.0000000000000000, 0.0034070400000000 ] - [ 0.0002480900000000, -0.0013896400000000, 0.0010735400000000 ] - [ 0.0002480900000000, 0.0013896400000000, 0.0010735400000000 ] - [ 0.0229322300000000, 0.0077428100000000, 0.0023009700000000 ] - [ 0.0229322300000000, -0.0077428100000000, 0.0023009700000000 ] - [ 0.0010852800000000, 0.0000000000000000, -0.0013505900000000 ] - [ 0.0072784400000000, -0.0018289000000000, 0.0015920300000000 ] - [ 0.0072784400000000, 0.0018289000000000, 0.0015920300000000 ] - [ 0.0010231100000000, 0.0000000000000000, -0.0003860200000000 ] - [ -0.0014044200000000, -0.0015820900000000, -0.0141822200000000 ] - [ -0.0014044200000000, 0.0015820900000000, -0.0141822200000000 ] - [ -0.0025397700000000, 0.0000000000000000, -0.0143725400000000 ] - [ 0.0139684800000000, 0.0000000000000000, -0.0061549500000000 ] - [ 0.0014968000000000, 0.0058985300000000, 0.0007348100000000 ] - [ 0.0014968000000000, -0.0058985300000000, 0.0007348100000000 ] - [ 0.0065573100000000, 0.0000000000000000, -0.0085152100000000 ] - [ 0.0013498000000000, 0.0010957300000000, 0.0011124000000000 ] - [ 0.0013498000000000, -0.0010957300000000, 0.0011124000000000 ] - [ -0.0116546500000000, 0.0000000000000000, 0.0144932000000000 ] - [ -0.0082395500000000, 0.0013830900000000, 0.0081310800000000 ] - [ -0.0082395500000000, -0.0013830900000000, 0.0081310800000000 ] - [ -0.0042935900000000, 0.0000000000000000, -0.0014145700000000 ] - [ -0.0025141600000000, 0.0000994200000000, -0.0010992900000000 ] - [ -0.0025141600000000, -0.0000994200000000, -0.0010992900000000 ] - [ -0.0024429500000000, 0.0000000000000000, -0.0021525500000000 ] - [ -0.0017008500000000, -0.0000495800000000, -0.0018703600000000 ] - [ -0.0017008500000000, 0.0000495800000000, -0.0018703600000000 ] - [ -0.0070296100000000, 0.0000000000000000, -0.0144281000000000 ] - [ -0.0061662200000000, -0.0002539300000000, -0.0142205900000000 ] - [ -0.0061662200000000, 0.0002539300000000, -0.0142205900000000 ] - [ -0.0032948100000000, 0.0003346700000000, -0.0005136800000000 ] - [ -0.0032948100000000, -0.0003346700000000, -0.0005136800000000 ] - [ -0.0019620000000000, 0.0000000000000000, -0.0006144600000000 ] - [ -0.0000759300000000, 0.0002130200000000, 0.0013676200000000 ] - [ -0.0000759300000000, -0.0002130200000000, 0.0013676200000000 ] - [ 0.0007371300000000, 0.0000000000000000, 0.0012747200000000 ] - [ -0.0112339100000000, 0.0006408100000000, 0.0056566800000000 ] - [ -0.0112339100000000, -0.0006408100000000, 0.0056566800000000 ] - [ -0.0071946900000000, 0.0000000000000000, 0.0080896900000000 ] - [ -0.0099812800000000, 0.0000000000000000, 0.0129144000000000 ] - [ -0.0080899000000000, -0.0006125300000000, 0.0120858000000000 ] - [ -0.0080899000000000, 0.0006125300000000, 0.0120858000000000 ] - [ 0.0148105800000000, 0.0019728000000000, -0.0020796100000000 ] - [ 0.0148105800000000, -0.0019728000000000, -0.0020796100000000 ] - [ 0.0148020500000000, 0.0000000000000000, -0.0012152700000000 ] - [ -0.0065706300000000, -0.0002043000000000, 0.0124599200000000 ] - [ -0.0065706300000000, 0.0002043000000000, 0.0124599200000000 ] - [ -0.0071010700000000, 0.0000000000000000, 0.0122960300000000 ] - [ 0.0169459500000000, 0.0000000000000000, 0.0005973300000000 ] - [ 0.0160457200000000, 0.0010541100000000, -0.0003416200000000 ] - [ 0.0160457200000000, -0.0010541100000000, -0.0003416200000000 ] - [ -0.0024559200000000, -0.0072779700000000, -0.0088223800000000 ] - [ -0.0024559200000000, 0.0072779700000000, -0.0088223800000000 ] - [ -0.0008481800000000, 0.0000000000000000, -0.0006012100000000 ] - [ -0.0010480100000000, 0.0000491000000000, 0.0001788600000000 ] - [ -0.0010480100000000, -0.0000491000000000, 0.0001788600000000 ] - [ -0.0004876900000000, 0.0000000000000000, 0.0004899200000000 ] - [ -0.0065496600000000, 0.0033962200000000, 0.0010905500000000 ] - [ -0.0065496600000000, -0.0033962200000000, 0.0010905500000000 ] - [ -0.0024858800000000, 0.0000000000000000, 0.0018563200000000 ] - [ -0.0809904300000000, 0.0000000000000000, -0.0187475200000000 ] - [ -0.0020020600000000, 0.0050560800000000, -0.0025130200000000 ] - [ -0.0020020600000000, -0.0050560800000000, -0.0025130200000000 ] - [ -0.0041844300000000, 0.0000000000000000, 0.0044942800000000 ] - [ -0.0012867500000000, -0.0001683000000000, 0.0004424800000000 ] - [ -0.0012867500000000, 0.0001683000000000, 0.0004424800000000 ] - [ 0.0005827900000000, 0.0175694300000000, 0.0077926700000000 ] - [ 0.0005827900000000, -0.0175694300000000, 0.0077926700000000 ] - [ -0.0015815800000000, 0.0000000000000000, 0.0016904600000000 ] - [ 0.0003508800000000, 0.0017228200000000, -0.0039746100000000 ] - [ 0.0003508800000000, -0.0017228200000000, -0.0039746100000000 ] - [ 0.0013084600000000, 0.0000000000000000, -0.0045349600000000 ] - [ 0.0175761500000000, 0.0000000000000000, -0.0089054100000000 ] - [ 0.0014916200000000, -0.0006152400000000, -0.0019032200000000 ] - [ 0.0014916200000000, 0.0006152400000000, -0.0019032200000000 ] - [ 0.0108657800000000, 0.0000000000000000, 0.0200709800000000 ] - [ -0.0001601600000000, -0.0009016200000000, 0.0004346100000000 ] - [ -0.0001601600000000, 0.0009016200000000, 0.0004346100000000 ] - [ 0.0022119500000000, 0.0000000000000000, -0.0006046900000000 ] - [ 0.0012412600000000, -0.0002319600000000, -0.0024488900000000 ] - [ 0.0012412600000000, 0.0002319600000000, -0.0024488900000000 ] - [ 0.0053771300000000, -0.0097247400000000, 0.0047219200000000 ] - [ 0.0053771300000000, 0.0097247400000000, 0.0047219200000000 ] - [ 0.0000115000000000, 0.0000000000000000, 0.0005627600000000 ] - [ 0.0022691500000000, 0.0000000000000000, 0.0011874600000000 ] - [ 0.0014167400000000, -0.0003494600000000, 0.0010458600000000 ] - [ 0.0014167400000000, 0.0003494600000000, 0.0010458600000000 ] - [ 0.0013315600000000, 0.0000000000000000, 0.0008701600000000 ] - [ 0.0008808900000000, -0.0000335600000000, 0.0006364600000000 ] - [ 0.0008808900000000, 0.0000335600000000, 0.0006364600000000 ] - [ 0.0009888200000000, 0.0000000000000000, -0.0007812800000000 ] - [ 0.0002899000000000, -0.0000225900000000, -0.0003029900000000 ] - [ 0.0002899000000000, 0.0000225900000000, -0.0003029900000000 ] - [ 0.0014830000000000, 0.0001816000000000, -0.0001632600000000 ] - [ 0.0014830000000000, -0.0001816000000000, -0.0001632600000000 ] - [ 0.0010269300000000, 0.0000000000000000, -0.0003010100000000 ] - [ 0.0009888600000000, 0.0000537300000000, 0.0003948500000000 ] - [ 0.0009888600000000, -0.0000537300000000, 0.0003948500000000 ] - [ 0.0006530800000000, 0.0000000000000000, 0.0004177100000000 ] - [ 0.0015405600000000, 0.0000000000000000, 0.0022435100000000 ] - [ 0.0008067300000000, 0.0002537100000000, 0.0021377900000000 ] - [ 0.0008067300000000, -0.0002537100000000, 0.0021377900000000 ] - [ 0.0025099900000000, 0.0000000000000000, -0.0041976200000000 ] - [ 0.0023289600000000, 0.0002585300000000, -0.0042504200000000 ] - [ 0.0023289600000000, -0.0002585300000000, -0.0042504200000000 ] - [ 0.0028922000000000, -0.0005285400000000, -0.0019168000000000 ] - [ 0.0028922000000000, 0.0005285400000000, -0.0019168000000000 ] - [ 0.0019140200000000, 0.0000000000000000, -0.0018753700000000 ] - [ 0.0010797700000000, -0.0006787400000000, -0.0001752800000000 ] - [ 0.0010797700000000, 0.0006787400000000, -0.0001752800000000 ] - [ 0.0003423100000000, 0.0000000000000000, 0.0001360000000000 ] - [ 0.0012709700000000, -0.0002775100000000, -0.0017906600000000 ] - [ 0.0012709700000000, 0.0002775100000000, -0.0017906600000000 ] - [ 0.0007127400000000, 0.0000000000000000, -0.0023272500000000 ] - [ 0.0043040900000000, 0.0000000000000000, 0.0012781700000000 ] - [ 0.0022927000000000, -0.0002572500000000, 0.0011519200000000 ] - [ 0.0022927000000000, 0.0002572500000000, 0.0011519200000000 ]- atom: 70 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0024980900000000, 0.0000000000000000, 0.0041340700000000 ] - [ -0.0015577400000000, 0.0006344200000000, 0.0006513700000000 ] - [ -0.0015577400000000, -0.0006344200000000, 0.0006513700000000 ] - [ 0.0035994400000000, 0.0024160300000000, 0.0003693300000000 ] - [ 0.0035994400000000, -0.0024160300000000, 0.0003693300000000 ] - [ 0.0014840300000000, 0.0000000000000000, 0.0007028000000000 ] - [ 0.0010915400000000, 0.0005356700000000, 0.0004024100000000 ] - [ 0.0010915400000000, -0.0005356700000000, 0.0004024100000000 ] - [ 0.0005151000000000, 0.0000000000000000, 0.0001620600000000 ] - [ 0.0077287800000000, 0.0000000000000000, -0.0021552000000000 ] - [ 0.0012006700000000, 0.0013884900000000, 0.0002167900000000 ] - [ 0.0012006700000000, -0.0013884900000000, 0.0002167900000000 ] - [ -0.0241751800000000, -0.0078248500000000, -0.0043315000000000 ] - [ -0.0241751800000000, 0.0078248500000000, -0.0043315000000000 ] - [ -0.0022785600000000, 0.0000000000000000, -0.0006369100000000 ] - [ -0.0085008500000000, 0.0018374800000000, -0.0040072500000000 ] - [ -0.0085008500000000, -0.0018374800000000, -0.0040072500000000 ] - [ -0.0022017600000000, 0.0000000000000000, -0.0020199200000000 ] - [ -0.0079583100000000, 0.0015990200000000, -0.0140254700000000 ] - [ -0.0079583100000000, -0.0015990200000000, -0.0140254700000000 ] - [ -0.0067347900000000, 0.0000000000000000, -0.0138869500000000 ] - [ -0.0173393500000000, 0.0000000000000000, 0.0037729600000000 ] - [ -0.0032139500000000, -0.0059437900000000, -0.0019466000000000 ] - [ -0.0032139500000000, 0.0059437900000000, -0.0019466000000000 ] - [ -0.0049301900000000, 0.0000000000000000, 0.0117648500000000 ] - [ 0.0003742800000000, -0.0011091400000000, 0.0019834100000000 ] - [ 0.0003742800000000, 0.0011091400000000, 0.0019834100000000 ] - [ -0.0031651100000000, 0.0000000000000000, 0.0014395500000000 ] - [ -0.0066200900000000, -0.0013983700000000, 0.0079494200000000 ] - [ -0.0066200900000000, 0.0013983700000000, 0.0079494200000000 ] - [ 0.0031236900000000, 0.0000000000000000, -0.0005824800000000 ] - [ 0.0013165100000000, -0.0001058100000000, -0.0009025700000000 ] - [ 0.0013165100000000, 0.0001058100000000, -0.0009025700000000 ] - [ 0.0012912900000000, 0.0000000000000000, -0.0002243300000000 ] - [ 0.0005400400000000, 0.0000463400000000, -0.0005187200000000 ] - [ 0.0005400400000000, -0.0000463400000000, -0.0005187200000000 ] - [ -0.0022002200000000, 0.0000000000000000, -0.0138320100000000 ] - [ -0.0030680100000000, 0.0002525500000000, -0.0140331500000000 ] - [ -0.0030680100000000, -0.0002525500000000, -0.0140331500000000 ] - [ 0.0016190400000000, -0.0003246400000000, -0.0006717200000000 ] - [ 0.0016190400000000, 0.0003246400000000, -0.0006717200000000 ] - [ 0.0002931400000000, 0.0000000000000000, -0.0005720100000000 ] - [ 0.0018126800000000, -0.0002115400000000, 0.0017385700000000 ] - [ 0.0018126800000000, 0.0002115400000000, 0.0017385700000000 ] - [ 0.0010022400000000, 0.0000000000000000, 0.0018228100000000 ] - [ -0.0036061000000000, -0.0006408200000000, 0.0104268600000000 ] - [ -0.0036061000000000, 0.0006408200000000, 0.0104268600000000 ] - [ -0.0076376700000000, 0.0000000000000000, 0.0080020900000000 ] - [ -0.0048747300000000, 0.0000000000000000, 0.0111606400000000 ] - [ -0.0068096200000000, 0.0006059800000000, 0.0120055100000000 ] - [ -0.0068096200000000, -0.0006059800000000, 0.0120055100000000 ] - [ 0.0152958100000000, -0.0020074800000000, 0.0002934400000000 ] - [ 0.0152958100000000, 0.0020074800000000, 0.0002934400000000 ] - [ 0.0152908200000000, 0.0000000000000000, -0.0005920700000000 ] - [ -0.0083530300000000, 0.0002069400000000, 0.0116342600000000 ] - [ -0.0083530300000000, -0.0002069400000000, 0.0116342600000000 ] - [ -0.0078256900000000, 0.0000000000000000, 0.0117961200000000 ] - [ 0.0131286100000000, 0.0000000000000000, -0.0024064800000000 ] - [ 0.0140324300000000, -0.0010414900000000, -0.0014736400000000 ] - [ 0.0140324300000000, 0.0010414900000000, -0.0014736400000000 ] - [ 0.0027703500000000, 0.0072828700000000, 0.0097814100000000 ] - [ 0.0027703500000000, -0.0072828700000000, 0.0097814100000000 ] - [ 0.0011858500000000, 0.0000000000000000, 0.0015369500000000 ] - [ 0.0015733300000000, -0.0000531400000000, 0.0007369300000000 ] - [ 0.0015733300000000, 0.0000531400000000, 0.0007369300000000 ] - [ 0.0010082600000000, 0.0000000000000000, 0.0004347400000000 ] - [ 0.0049944500000000, -0.0033061000000000, -0.0004448800000000 ] - [ 0.0049944500000000, 0.0033061000000000, -0.0004448800000000 ] - [ 0.0008373100000000, 0.0000000000000000, -0.0010842500000000 ] - [ 0.0836670600000000, 0.0000000000000000, 0.0192431900000000 ] - [ 0.0028429000000000, -0.0051684300000000, 0.0014934000000000 ] - [ 0.0028429000000000, 0.0051684300000000, 0.0014934000000000 ] - [ 0.0047087800000000, 0.0000000000000000, -0.0037961100000000 ] - [ 0.0017529100000000, 0.0001751800000000, 0.0002541900000000 ] - [ 0.0017529100000000, -0.0001751800000000, 0.0002541900000000 ] - [ -0.0002926200000000, -0.0177571100000000, -0.0038655700000000 ] - [ -0.0002926200000000, 0.0177571100000000, -0.0038655700000000 ] - [ 0.0018351800000000, 0.0000000000000000, 0.0022908300000000 ] - [ 0.0035523400000000, -0.0017470600000000, -0.0049131800000000 ] - [ 0.0035523400000000, 0.0017470600000000, -0.0049131800000000 ] - [ 0.0025805800000000, 0.0000000000000000, -0.0043401700000000 ] - [ -0.0151403300000000, 0.0000000000000000, 0.0058846300000000 ] - [ 0.0013230400000000, 0.0006215900000000, -0.0013125200000000 ] - [ 0.0013230400000000, -0.0006215900000000, -0.0013125200000000 ] - [ -0.0111723900000000, 0.0000000000000000, -0.0202394600000000 ] - [ 0.0001073900000000, 0.0009091300000000, -0.0002544300000000 ] - [ 0.0001073900000000, -0.0009091300000000, -0.0002544300000000 ] - [ -0.0004439500000000, 0.0000000000000000, -0.0043326300000000 ] - [ 0.0005402600000000, 0.0002360900000000, -0.0024668500000000 ] - [ 0.0005402600000000, -0.0002360900000000, -0.0024668500000000 ] - [ -0.0038309300000000, 0.0096212700000000, -0.0032059000000000 ] - [ -0.0038309300000000, -0.0096212700000000, -0.0032059000000000 ] - [ 0.0015092300000000, 0.0000000000000000, 0.0009152600000000 ] - [ -0.0019515500000000, 0.0000000000000000, -0.0002728800000000 ] - [ -0.0010887900000000, 0.0003560900000000, -0.0001278900000000 ] - [ -0.0010887900000000, -0.0003560900000000, -0.0001278900000000 ] - [ -0.0008235900000000, 0.0000000000000000, 0.0000480200000000 ] - [ -0.0003679700000000, 0.0000354400000000, 0.0002861500000000 ] - [ -0.0003679700000000, -0.0000354400000000, 0.0002861500000000 ] - [ -0.0026761100000000, 0.0000000000000000, 0.0015935500000000 ] - [ -0.0019623200000000, 0.0000243500000000, 0.0011014800000000 ] - [ -0.0019623200000000, -0.0000243500000000, 0.0011014800000000 ] - [ -0.0006972600000000, -0.0001887900000000, -0.0008904800000000 ] - [ -0.0006972600000000, 0.0001887900000000, -0.0008904800000000 ] - [ -0.0002388200000000, 0.0000000000000000, -0.0007529100000000 ] - [ -0.0005389800000000, -0.0000574100000000, 0.0002973600000000 ] - [ -0.0005389800000000, 0.0000574100000000, 0.0002973600000000 ] - [ -0.0002025700000000, 0.0000000000000000, 0.0002756700000000 ] - [ -0.0013088600000000, 0.0000000000000000, 0.0017258400000000 ] - [ -0.0005778700000000, -0.0002499000000000, 0.0018323800000000 ] - [ -0.0005778700000000, 0.0002499000000000, 0.0018323800000000 ] - [ 0.0013687600000000, 0.0000000000000000, -0.0046826000000000 ] - [ 0.0015508900000000, -0.0002568400000000, -0.0046275800000000 ] - [ 0.0015508900000000, 0.0002568400000000, -0.0046275800000000 ] - [ -0.0000899500000000, 0.0005222400000000, -0.0012956300000000 ] - [ -0.0000899500000000, -0.0005222400000000, -0.0012956300000000 ] - [ 0.0008824700000000, 0.0000000000000000, -0.0013366900000000 ] - [ -0.0011422800000000, 0.0006695600000000, 0.0003464800000000 ] - [ -0.0011422800000000, -0.0006695600000000, 0.0003464800000000 ] - [ -0.0004096500000000, 0.0000000000000000, 0.0000421400000000 ] - [ 0.0004938400000000, 0.0002781500000000, -0.0031324800000000 ] - [ 0.0004938400000000, -0.0002781500000000, -0.0031324800000000 ] - [ 0.0010538500000000, 0.0000000000000000, -0.0025969800000000 ] - [ -0.0028010400000000, 0.0000000000000000, 0.0002116500000000 ] - [ -0.0007523100000000, 0.0002616200000000, 0.0003381400000000 ] - [ -0.0007523100000000, -0.0002616200000000, 0.0003381400000000 ]- atom: 70 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003659000000000, 0.0090191100000000, 0.0001402500000000 ] - [ -0.0017172200000000, -0.0039860900000000, -0.0023111500000000 ] - [ 0.0009335800000000, -0.0039819600000000, 0.0024553800000000 ] - [ -0.0009606500000000, 0.0008577200000000, 0.0006458900000000 ] - [ 0.0023572800000000, 0.0009152700000000, 0.0006509100000000 ] - [ 0.0007179800000000, -0.0017181700000000, 0.0006453700000000 ] - [ -0.0006913500000000, 0.0004231400000000, 0.0000352100000000 ] - [ -0.0001115600000000, 0.0004390300000000, 0.0001351800000000 ] - [ -0.0003955200000000, -0.0008591000000000, 0.0000878200000000 ] - [ 0.0008018900000000, 0.0080689600000000, 0.0006428600000000 ] - [ -0.0023006000000000, -0.0031628300000000, 0.0013991700000000 ] - [ 0.0037142900000000, -0.0031671400000000, -0.0000883400000000 ] - [ -0.0028401900000000, 0.0140828100000000, -0.0012704900000000 ] - [ 0.0022244600000000, 0.0184546000000000, -0.0003024200000000 ] - [ -0.0006035500000000, -0.0238350200000000, -0.0010052100000000 ] - [ -0.0066541700000000, 0.0028647800000000, -0.0117256900000000 ] - [ 0.0055501000000000, 0.0030037100000000, 0.0093087600000000 ] - [ -0.0005654700000000, -0.0055743300000000, -0.0011860300000000 ] - [ -0.0191503300000000, 0.0023993700000000, -0.0062016800000000 ] - [ 0.0100370400000000, 0.0024475300000000, -0.0221353900000000 ] - [ -0.0045980700000000, -0.0047008200000000, -0.0141388200000000 ] - [ -0.0012070000000000, 0.0265106800000000, -0.0008687100000000 ] - [ 0.0060709600000000, -0.0102506300000000, 0.0028860800000000 ] - [ -0.0076786300000000, -0.0103118600000000, -0.0040202500000000 ] - [ 0.0008941300000000, 0.0039979900000000, 0.0014254100000000 ] - [ 0.0010112300000000, -0.0019871000000000, 0.0037363300000000 ] - [ 0.0007160100000000, -0.0020221700000000, -0.0006481200000000 ] - [ -0.0074693300000000, 0.0049368500000000, 0.0081067400000000 ] - [ -0.0058664000000000, -0.0024663900000000, 0.0072076400000000 ] - [ -0.0089790100000000, -0.0025023900000000, 0.0088736500000000 ] - [ -0.0006235000000000, 0.0009533000000000, -0.0009943000000000 ] - [ -0.0001692400000000, -0.0004720400000000, -0.0007191900000000 ] - [ -0.0010489700000000, -0.0004811800000000, -0.0012671200000000 ] - [ -0.0005910500000000, 0.0008853800000000, -0.0012072300000000 ] - [ -0.0004136600000000, -0.0004380000000000, -0.0012932600000000 ] - [ -0.0007549000000000, -0.0004437100000000, -0.0011150700000000 ] - [ -0.0046404200000000, 0.0018752800000000, -0.0141308300000000 ] - [ -0.0051184600000000, -0.0009985400000000, -0.0144725200000000 ] - [ -0.0041514000000000, -0.0009998100000000, -0.0137865500000000 ] - [ 0.0006349900000000, 0.0004833800000000, -0.0010347500000000 ] - [ -0.0023300700000000, 0.0004959700000000, -0.0001452900000000 ] - [ -0.0008513800000000, -0.0010050500000000, -0.0005921800000000 ] - [ 0.0021125500000000, 0.0005173500000000, 0.0022271400000000 ] - [ -0.0003832200000000, 0.0005246700000000, 0.0008358900000000 ] - [ 0.0008583000000000, -0.0010310000000000, 0.0015380200000000 ] - [ 0.0038305900000000, 0.0019714600000000, 0.0144417700000000 ] - [ -0.0187936100000000, 0.0019753800000000, 0.0015837400000000 ] - [ -0.0074395600000000, -0.0042388800000000, 0.0080363700000000 ] - [ -0.0074787800000000, -0.0066995900000000, 0.0120652500000000 ] - [ -0.0089765100000000, 0.0034296700000000, 0.0121990000000000 ] - [ -0.0059616300000000, 0.0034360900000000, 0.0119027600000000 ] - [ 0.0178910300000000, -0.0013345400000000, -0.0001440900000000 ] - [ 0.0121761400000000, -0.0013814200000000, -0.0016926500000000 ] - [ 0.0150341800000000, 0.0030913500000000, -0.0009089600000000 ] - [ -0.0088324700000000, -0.0006615400000000, 0.0111291700000000 ] - [ -0.0060693100000000, -0.0006675100000000, 0.0129881300000000 ] - [ -0.0074554300000000, 0.0014506500000000, 0.0120518900000000 ] - [ 0.0150557100000000, -0.0049605500000000, -0.0009026500000000 ] - [ 0.0170136400000000, 0.0028473100000000, 0.0001776300000000 ] - [ 0.0130926000000000, 0.0028296800000000, -0.0019814600000000 ] - [ -0.0034287200000000, 0.0077627600000000, 0.0166111900000000 ] - [ 0.0038192400000000, 0.0077394700000000, -0.0158570200000000 ] - [ 0.0001655600000000, 0.0029150500000000, 0.0004416100000000 ] - [ -0.0001791800000000, -0.0010516400000000, 0.0023893500000000 ] - [ 0.0006800600000000, -0.0010734500000000, -0.0014378900000000 ] - [ 0.0002525600000000, 0.0017105200000000, 0.0004635300000000 ] - [ 0.0143134200000000, 0.0102281600000000, -0.0264990200000000 ] - [ -0.0162459300000000, 0.0102094900000000, 0.0276980200000000 ] - [ -0.0008550200000000, 0.0031722000000000, 0.0004263000000000 ] - [ -0.0000546400000000, -0.1794179400000000, -0.0009844700000000 ] - [ -0.0047519700000000, 0.0315285100000000, -0.0049592700000000 ] - [ 0.0054492000000000, 0.0311960100000000, 0.0038248900000000 ] - [ 0.0002257800000000, -0.0074726500000000, 0.0004537900000000 ] - [ -0.0003009300000000, 0.0041213700000000, -0.0012143000000000 ] - [ 0.0007545200000000, 0.0041532800000000, 0.0018999400000000 ] - [ 0.0149487700000000, 0.0145550700000000, 0.0147542600000000 ] - [ -0.0149358200000000, 0.0145540600000000, -0.0109590600000000 ] - [ 0.0000992500000000, 0.0095231100000000, 0.0019736000000000 ] - [ 0.0036622400000000, -0.0012280900000000, -0.0038874200000000 ] - [ 0.0002056100000000, -0.0012822500000000, -0.0049647400000000 ] - [ 0.0019359800000000, 0.0028711700000000, -0.0044376500000000 ] - [ 0.0015598300000000, -0.0032284400000000, -0.0016873000000000 ] - [ -0.0013666200000000, 0.0010985800000000, 0.0000762200000000 ] - [ 0.0041502500000000, 0.0011099200000000, -0.0032850100000000 ] - [ 0.0000663900000000, 0.0001872700000000, 0.0002759000000000 ] - [ -0.0017224200000000, 0.0015207400000000, -0.0021501200000000 ] - [ 0.0016441800000000, 0.0015304700000000, 0.0023118600000000 ] - [ 0.0009043500000000, -0.0009232400000000, -0.0024319000000000 ] - [ 0.0000186500000000, 0.0004269200000000, -0.0030750600000000 ] - [ 0.0017555200000000, 0.0004338200000000, -0.0018427000000000 ] - [ -0.0211042900000000, 0.0056206400000000, -0.0102303000000000 ] - [ 0.0229874400000000, 0.0055839200000000, 0.0118862500000000 ] - [ 0.0007919200000000, 0.0028791100000000, 0.0007540700000000 ] - [ 0.0001817100000000, -0.0005304800000000, 0.0004651500000000 ] - [ 0.0000501800000000, 0.0002411300000000, 0.0004601400000000 ] - [ 0.0002998500000000, 0.0002504400000000, 0.0004682900000000 ] - [ 0.0002643400000000, -0.0004753700000000, 0.0004657900000000 ] - [ 0.0003197300000000, 0.0002527800000000, 0.0006684400000000 ] - [ 0.0002028100000000, 0.0002549200000000, 0.0002621300000000 ] - [ -0.0008229400000000, -0.0003777200000000, 0.0003898600000000 ] - [ -0.0007049000000000, 0.0001856000000000, 0.0002989100000000 ] - [ -0.0009474100000000, 0.0001880400000000, 0.0004850000000000 ] - [ 0.0002154300000000, -0.0003819600000000, -0.0006437000000000 ] - [ 0.0005850100000000, -0.0003919500000000, -0.0004080000000000 ] - [ 0.0003989200000000, 0.0007770100000000, -0.0005256500000000 ] - [ -0.0002150100000000, -0.0003051700000000, 0.0003119200000000 ] - [ 0.0006757800000000, -0.0003117600000000, 0.0003859800000000 ] - [ 0.0002308800000000, 0.0006187200000000, 0.0003481700000000 ] - [ 0.0001171500000000, -0.0010291200000000, 0.0019862400000000 ] - [ 0.0002080100000000, 0.0005064200000000, 0.0019479900000000 ] - [ 0.0000291100000000, 0.0005123000000000, 0.0020231700000000 ] - [ 0.0019440000000000, -0.0012043200000000, -0.0044349900000000 ] - [ 0.0019607900000000, 0.0006069300000000, -0.0043725300000000 ] - [ 0.0019249200000000, 0.0006112900000000, -0.0044980600000000 ] - [ -0.0004021500000000, -0.0004399100000000, -0.0009763500000000 ] - [ 0.0032258100000000, -0.0004502900000000, -0.0022620900000000 ] - [ 0.0014092900000000, 0.0009556900000000, -0.0016127700000000 ] - [ -0.0007334800000000, -0.0004544200000000, 0.0000748100000000 ] - [ 0.0006652800000000, -0.0004680900000000, 0.0001150600000000 ] - [ -0.0000271500000000, 0.0009216100000000, 0.0000911200000000 ] - [ -0.0002109500000000, -0.0006461000000000, -0.0039819400000000 ] - [ 0.0019842400000000, -0.0006559800000000, -0.0009161700000000 ] - [ 0.0008927800000000, 0.0014186000000000, -0.0024546400000000 ] - [ 0.0007948500000000, -0.0006378400000000, 0.0007447300000000 ] - [ -0.0000084800000000, 0.0003246400000000, 0.0004913800000000 ] - [ 0.0015562700000000, 0.0003313900000000, 0.0009960500000000 ]- atom: 70 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0024165800000000, 0.0000000000000000, -0.0071982500000000 ] - [ -0.0005205900000000, -0.0008928600000000, -0.0009093300000000 ] - [ -0.0005205900000000, 0.0008928600000000, -0.0009093300000000 ] - [ -0.0003368900000000, -0.0006775400000000, 0.0009875300000000 ] - [ -0.0003368900000000, 0.0006775400000000, 0.0009875300000000 ] - [ 0.0004443000000000, 0.0000000000000000, 0.0007200900000000 ] - [ -0.0008075500000000, -0.0002024300000000, -0.0000675800000000 ] - [ -0.0008075500000000, 0.0002024300000000, -0.0000675800000000 ] - [ -0.0006263600000000, 0.0000000000000000, 0.0000427600000000 ] - [ 0.0032741600000000, 0.0000000000000000, 0.0027281500000000 ] - [ 0.0010756800000000, 0.0003179000000000, 0.0014483100000000 ] - [ 0.0010756800000000, -0.0003179000000000, 0.0014483100000000 ] - [ -0.0000341100000000, 0.0028975400000000, 0.0148285700000000 ] - [ -0.0000341100000000, -0.0028975400000000, 0.0148285700000000 ] - [ -0.0006430600000000, 0.0000000000000000, -0.0003157500000000 ] - [ -0.0009872600000000, -0.0038518400000000, -0.0059927400000000 ] - [ -0.0009872600000000, 0.0038518400000000, -0.0059927400000000 ] - [ 0.0002112900000000, 0.0000000000000000, -0.0014328300000000 ] - [ 0.0013587700000000, -0.0004293300000000, -0.0190935600000000 ] - [ 0.0013587700000000, 0.0004293300000000, -0.0190935600000000 ] - [ -0.0041274400000000, 0.0000000000000000, -0.0144755400000000 ] - [ -0.0025309600000000, 0.0000000000000000, 0.0105395000000000 ] - [ -0.0002327100000000, 0.0031972900000000, 0.0011519200000000 ] - [ -0.0002327100000000, -0.0031972900000000, 0.0011519200000000 ] - [ 0.0005684000000000, 0.0000000000000000, -0.0055519300000000 ] - [ 0.0007693400000000, 0.0007928600000000, 0.0000448800000000 ] - [ 0.0007693400000000, -0.0007928600000000, 0.0000448800000000 ] - [ -0.0076547200000000, 0.0000000000000000, 0.0094311400000000 ] - [ -0.0072996800000000, 0.0001077700000000, 0.0084347400000000 ] - [ -0.0072996800000000, -0.0001077700000000, 0.0084347400000000 ] - [ -0.0013387500000000, 0.0000000000000000, -0.0008184600000000 ] - [ -0.0010007200000000, 0.0000845800000000, -0.0008819200000000 ] - [ -0.0010007200000000, -0.0000845800000000, -0.0008819200000000 ] - [ -0.0010751500000000, 0.0000000000000000, -0.0016865400000000 ] - [ -0.0008763800000000, 0.0000300800000000, -0.0015202100000000 ] - [ -0.0008763800000000, -0.0000300800000000, -0.0015202100000000 ] - [ -0.0055054400000000, 0.0000000000000000, -0.0141964100000000 ] - [ -0.0051838200000000, -0.0000626100000000, -0.0141951300000000 ] - [ -0.0051838200000000, 0.0000626100000000, -0.0141951300000000 ] - [ -0.0010480000000000, -0.0001322700000000, -0.0004676900000000 ] - [ -0.0010480000000000, 0.0001322700000000, -0.0004676900000000 ] - [ -0.0010553400000000, 0.0000000000000000, -0.0006430000000000 ] - [ 0.0005385700000000, 0.0000328200000000, 0.0005512200000000 ] - [ 0.0005385700000000, -0.0000328200000000, 0.0005512200000000 ] - [ 0.0007375100000000, 0.0000000000000000, 0.0010937000000000 ] - [ -0.0097738200000000, 0.0002238700000000, 0.0073378900000000 ] - [ -0.0097738200000000, -0.0002238700000000, 0.0073378900000000 ] - [ -0.0075835800000000, 0.0000000000000000, 0.0082293900000000 ] - [ -0.0095935200000000, 0.0000000000000000, 0.0142770600000000 ] - [ -0.0084549600000000, 0.0007205100000000, 0.0127970800000000 ] - [ -0.0084549600000000, -0.0007205100000000, 0.0127970800000000 ] - [ 0.0142442200000000, 0.0004413300000000, -0.0014749400000000 ] - [ 0.0142442200000000, -0.0004413300000000, -0.0014749400000000 ] - [ 0.0148761200000000, 0.0000000000000000, -0.0010762700000000 ] - [ -0.0071167000000000, -0.0000401400000000, 0.0123059900000000 ] - [ -0.0071167000000000, 0.0000401400000000, 0.0123059900000000 ] - [ -0.0073093900000000, 0.0000000000000000, 0.0121902600000000 ] - [ 0.0160868000000000, 0.0000000000000000, -0.0008790100000000 ] - [ 0.0155620500000000, 0.0004341600000000, -0.0007754400000000 ] - [ 0.0155620500000000, -0.0004341600000000, -0.0007754400000000 ] - [ -0.0018690700000000, 0.0076805400000000, 0.0043024800000000 ] - [ -0.0018690700000000, -0.0076805400000000, 0.0043024800000000 ] - [ -0.0000675100000000, 0.0000000000000000, -0.0002226600000000 ] - [ -0.0011354900000000, -0.0002389200000000, 0.0036763900000000 ] - [ -0.0011354900000000, 0.0002389200000000, 0.0036763900000000 ] - [ -0.0001699700000000, 0.0000000000000000, 0.0011497500000000 ] - [ -0.0073835400000000, -0.0121571500000000, 0.0107331100000000 ] - [ -0.0073835400000000, 0.0121571500000000, 0.0107331100000000 ] - [ -0.0012304500000000, 0.0000000000000000, 0.0006884400000000 ] - [ -0.0058211600000000, 0.0000000000000000, -0.0662987500000000 ] - [ -0.0012163100000000, 0.0035489600000000, -0.0013177400000000 ] - [ -0.0012163100000000, -0.0035489600000000, -0.0013177400000000 ] - [ 0.0023943400000000, 0.0000000000000000, 0.0115728700000000 ] - [ 0.0007953900000000, -0.0015243400000000, 0.0005694200000000 ] - [ 0.0007953900000000, 0.0015243400000000, 0.0005694200000000 ] - [ 0.0039734600000000, 0.0101441600000000, 0.0017992500000000 ] - [ 0.0039734600000000, -0.0101441600000000, 0.0017992500000000 ] - [ -0.0007136000000000, 0.0000000000000000, 0.0014609200000000 ] - [ 0.0020418500000000, 0.0012003300000000, -0.0030420700000000 ] - [ 0.0020418500000000, -0.0012003300000000, -0.0030420700000000 ] - [ 0.0017912300000000, 0.0000000000000000, -0.0040146800000000 ] - [ 0.0035103700000000, 0.0000000000000000, -0.0077291700000000 ] - [ 0.0017974200000000, -0.0002164300000000, -0.0023054300000000 ] - [ 0.0017974200000000, 0.0002164300000000, -0.0023054300000000 ] - [ 0.0032712800000000, 0.0000000000000000, 0.0081739000000000 ] - [ 0.0000909900000000, -0.0004706100000000, 0.0005013700000000 ] - [ 0.0000909900000000, 0.0004706100000000, 0.0005013700000000 ] - [ 0.0016566200000000, 0.0000000000000000, -0.0007167900000000 ] - [ 0.0010176700000000, -0.0000930200000000, -0.0020913500000000 ] - [ 0.0010176700000000, 0.0000930200000000, -0.0020913500000000 ] - [ 0.0049414700000000, -0.0040090700000000, 0.0005175400000000 ] - [ 0.0049414700000000, 0.0040090700000000, 0.0005175400000000 ] - [ 0.0008510600000000, 0.0000000000000000, 0.0006400600000000 ] - [ 0.0007444400000000, 0.0000000000000000, 0.0006754300000000 ] - [ 0.0005398800000000, -0.0001121500000000, 0.0006402000000000 ] - [ 0.0005398800000000, 0.0001121500000000, 0.0006402000000000 ] - [ 0.0005944800000000, 0.0000000000000000, 0.0006801400000000 ] - [ 0.0004524500000000, -0.0000129700000000, 0.0005980800000000 ] - [ 0.0004524500000000, 0.0000129700000000, 0.0005980800000000 ] - [ -0.0002762100000000, 0.0000000000000000, -0.0000674000000000 ] - [ -0.0004689600000000, -0.0000213000000000, 0.0001364000000000 ] - [ -0.0004689600000000, 0.0000213000000000, 0.0001364000000000 ] - [ 0.0005927700000000, 0.0000884100000000, -0.0005088700000000 ] - [ 0.0005927700000000, -0.0000884100000000, -0.0005088700000000 ] - [ 0.0005245600000000, 0.0000000000000000, -0.0005049000000000 ] - [ 0.0004022000000000, 0.0000487800000000, 0.0004770900000000 ] - [ 0.0004022000000000, -0.0000487800000000, 0.0004770900000000 ] - [ 0.0003565000000000, 0.0000000000000000, 0.0004288200000000 ] - [ 0.0001373700000000, 0.0000000000000000, 0.0020206000000000 ] - [ 0.0001954200000000, -0.0000369400000000, 0.0020275300000000 ] - [ 0.0001954200000000, 0.0000369400000000, 0.0020275300000000 ] - [ 0.0021156800000000, 0.0000000000000000, -0.0042412100000000 ] - [ 0.0020498200000000, 0.0000435400000000, -0.0042889700000000 ] - [ 0.0020498200000000, -0.0000435400000000, -0.0042889700000000 ] - [ 0.0017239800000000, 0.0001578000000000, -0.0021356100000000 ] - [ 0.0017239800000000, -0.0001578000000000, -0.0021356100000000 ] - [ 0.0014351000000000, 0.0000000000000000, -0.0018715000000000 ] - [ -0.0003497900000000, 0.0001463400000000, 0.0004667600000000 ] - [ -0.0003497900000000, -0.0001463400000000, 0.0004667600000000 ] - [ -0.0000275000000000, 0.0000000000000000, 0.0002627100000000 ] - [ 0.0016847000000000, -0.0004297600000000, -0.0018424500000000 ] - [ 0.0016847000000000, 0.0004297600000000, -0.0018424500000000 ] - [ 0.0012011200000000, 0.0000000000000000, -0.0022677700000000 ] - [ 0.0014390700000000, 0.0000000000000000, 0.0008849900000000 ] - [ 0.0010207000000000, -0.0000693900000000, 0.0007363500000000 ] - [ 0.0010207000000000, 0.0000693900000000, 0.0007363500000000 ]- atom: 70 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ 0.0016224900000000, 0.0000000000000000, 0.0074008800000000 ] - [ -0.0002675700000000, 0.0008864200000000, 0.0010912400000000 ] - [ -0.0002675700000000, -0.0008864200000000, 0.0010912400000000 ] - [ 0.0017703200000000, 0.0006807200000000, 0.0003091000000000 ] - [ 0.0017703200000000, -0.0006807200000000, 0.0003091000000000 ] - [ 0.0009873700000000, 0.0000000000000000, 0.0005718300000000 ] - [ 0.0000258900000000, 0.0002033000000000, 0.0002418200000000 ] - [ 0.0000258900000000, -0.0002033000000000, 0.0002418200000000 ] - [ -0.0001561400000000, 0.0000000000000000, 0.0001323600000000 ] - [ -0.0018028700000000, 0.0000000000000000, -0.0014579500000000 ] - [ 0.0003637600000000, -0.0003188100000000, -0.0001616500000000 ] - [ 0.0003637600000000, 0.0003188100000000, -0.0001616500000000 ] - [ -0.0011963100000000, -0.0027243900000000, -0.0168466600000000 ] - [ -0.0011963100000000, 0.0027243900000000, -0.0168466600000000 ] - [ -0.0005566800000000, 0.0000000000000000, -0.0016684300000000 ] - [ -0.0001764700000000, 0.0038727900000000, 0.0035626800000000 ] - [ -0.0001764700000000, -0.0038727900000000, 0.0035626800000000 ] - [ -0.0013811300000000, 0.0000000000000000, -0.0009761600000000 ] - [ -0.0105925400000000, 0.0004314300000000, -0.0091770900000000 ] - [ -0.0105925400000000, -0.0004314300000000, -0.0091770900000000 ] - [ -0.0051373000000000, 0.0000000000000000, -0.0137812100000000 ] - [ 0.0006024800000000, 0.0000000000000000, -0.0118292700000000 ] - [ -0.0014711300000000, -0.0031942800000000, -0.0023478100000000 ] - [ -0.0014711300000000, 0.0031942800000000, -0.0023478100000000 ] - [ 0.0011986800000000, 0.0000000000000000, 0.0086357900000000 ] - [ 0.0009644200000000, -0.0007954800000000, 0.0030345200000000 ] - [ 0.0009644200000000, 0.0007954800000000, 0.0030345200000000 ] - [ -0.0071893800000000, 0.0000000000000000, 0.0066239400000000 ] - [ -0.0075480800000000, -0.0001120500000000, 0.0076578800000000 ] - [ -0.0075480800000000, 0.0001120500000000, 0.0076578800000000 ] - [ 0.0001465800000000, 0.0000000000000000, -0.0011733400000000 ] - [ -0.0002005300000000, -0.0000858000000000, -0.0011155500000000 ] - [ -0.0002005300000000, 0.0000858000000000, -0.0011155500000000 ] - [ -0.0000851800000000, 0.0000000000000000, -0.0007062600000000 ] - [ -0.0002828000000000, -0.0000305900000000, -0.0008753100000000 ] - [ -0.0002828000000000, 0.0000305900000000, -0.0008753100000000 ] - [ -0.0037389900000000, 0.0000000000000000, -0.0140629200000000 ] - [ -0.0040566600000000, 0.0000624500000000, -0.0140583800000000 ] - [ -0.0040566600000000, -0.0000624500000000, -0.0140583800000000 ] - [ -0.0006323500000000, 0.0001338100000000, -0.0007192400000000 ] - [ -0.0006323500000000, -0.0001338100000000, -0.0007192400000000 ] - [ -0.0006224000000000, 0.0000000000000000, -0.0005436800000000 ] - [ 0.0011832200000000, -0.0000323500000000, 0.0025402000000000 ] - [ 0.0011832200000000, 0.0000323500000000, 0.0025402000000000 ] - [ 0.0009909000000000, 0.0000000000000000, 0.0019996700000000 ] - [ -0.0050701800000000, -0.0002213500000000, 0.0087556900000000 ] - [ -0.0050701800000000, 0.0002213500000000, 0.0087556900000000 ] - [ -0.0072595700000000, 0.0000000000000000, 0.0078592100000000 ] - [ -0.0053159000000000, 0.0000000000000000, 0.0097987500000000 ] - [ -0.0064679100000000, -0.0007103400000000, 0.0113007600000000 ] - [ -0.0064679100000000, 0.0007103400000000, 0.0113007600000000 ] - [ 0.0158395900000000, -0.0004513300000000, -0.0003362900000000 ] - [ 0.0158395900000000, 0.0004513300000000, -0.0003362900000000 ] - [ 0.0152085500000000, 0.0000000000000000, -0.0007381900000000 ] - [ -0.0078025600000000, 0.0000441900000000, 0.0117889900000000 ] - [ -0.0078025600000000, -0.0000441900000000, 0.0117889900000000 ] - [ -0.0076143700000000, 0.0000000000000000, 0.0119019500000000 ] - [ 0.0140032300000000, 0.0000000000000000, -0.0009341200000000 ] - [ 0.0145181700000000, -0.0004263400000000, -0.0010397000000000 ] - [ 0.0145181700000000, 0.0004263400000000, -0.0010397000000000 ] - [ 0.0022373700000000, -0.0077557200000000, -0.0033876900000000 ] - [ 0.0022373700000000, 0.0077557200000000, -0.0033876900000000 ] - [ 0.0004039900000000, 0.0000000000000000, 0.0011544300000000 ] - [ 0.0016461500000000, 0.0002305200000000, -0.0027469800000000 ] - [ 0.0016461500000000, -0.0002305200000000, -0.0027469800000000 ] - [ 0.0006861000000000, 0.0000000000000000, -0.0002221100000000 ] - [ 0.0056566400000000, 0.0119933100000000, -0.0098670600000000 ] - [ 0.0056566400000000, -0.0119933100000000, -0.0098670600000000 ] - [ -0.0004232900000000, 0.0000000000000000, 0.0000867300000000 ] - [ 0.0069684700000000, 0.0000000000000000, 0.0654714700000000 ] - [ 0.0020234100000000, -0.0036258500000000, 0.0002807700000000 ] - [ 0.0020234100000000, 0.0036258500000000, 0.0002807700000000 ] - [ -0.0020070900000000, 0.0000000000000000, -0.0111181000000000 ] - [ -0.0003430400000000, 0.0015306800000000, 0.0001321600000000 ] - [ -0.0003430400000000, -0.0015306800000000, 0.0001321600000000 ] - [ -0.0037363200000000, -0.0101422400000000, 0.0022254200000000 ] - [ -0.0037363200000000, 0.0101422400000000, 0.0022254200000000 ] - [ 0.0009530700000000, 0.0000000000000000, 0.0025167300000000 ] - [ 0.0018369100000000, -0.0012072000000000, -0.0058318800000000 ] - [ 0.0018369100000000, 0.0012072000000000, -0.0058318800000000 ] - [ 0.0020920600000000, 0.0000000000000000, -0.0048581200000000 ] - [ -0.0007515700000000, 0.0000000000000000, 0.0045631900000000 ] - [ 0.0010158300000000, 0.0002178600000000, -0.0009179100000000 ] - [ 0.0010158300000000, -0.0002178600000000, -0.0009179100000000 ] - [ -0.0033057500000000, 0.0000000000000000, -0.0079541200000000 ] - [ -0.0001500800000000, 0.0004696400000000, -0.0003135900000000 ] - [ -0.0001500800000000, -0.0004696400000000, -0.0003135900000000 ] - [ 0.0001114900000000, 0.0000000000000000, -0.0041998800000000 ] - [ 0.0007572000000000, 0.0000943900000000, -0.0028253500000000 ] - [ 0.0007572000000000, -0.0000943900000000, -0.0028253500000000 ] - [ -0.0034195900000000, 0.0040180500000000, 0.0009351500000000 ] - [ -0.0034195900000000, -0.0040180500000000, 0.0009351500000000 ] - [ 0.0006799900000000, 0.0000000000000000, 0.0008416200000000 ] - [ -0.0004092500000000, 0.0000000000000000, 0.0002424900000000 ] - [ -0.0002048400000000, 0.0001131400000000, 0.0002800700000000 ] - [ -0.0002048400000000, -0.0001131400000000, 0.0002800700000000 ] - [ -0.0000802500000000, 0.0000000000000000, 0.0002425300000000 ] - [ 0.0000617200000000, 0.0000133700000000, 0.0003261200000000 ] - [ 0.0000617200000000, -0.0000133700000000, 0.0003261200000000 ] - [ -0.0014002200000000, 0.0000000000000000, 0.0008699200000000 ] - [ -0.0012000100000000, 0.0000216800000000, 0.0006586200000000 ] - [ -0.0012000100000000, -0.0000216800000000, 0.0006586200000000 ] - [ 0.0001967300000000, -0.0000900500000000, -0.0005452600000000 ] - [ 0.0001967300000000, 0.0000900500000000, -0.0005452600000000 ] - [ 0.0002652300000000, 0.0000000000000000, -0.0005491600000000 ] - [ 0.0000517100000000, -0.0000490600000000, 0.0002170000000000 ] - [ 0.0000517100000000, 0.0000490600000000, 0.0002170000000000 ] - [ 0.0000971800000000, 0.0000000000000000, 0.0002649600000000 ] - [ 0.0000932000000000, 0.0000000000000000, 0.0019491300000000 ] - [ 0.0000351000000000, 0.0000377400000000, 0.0019422400000000 ] - [ 0.0000351000000000, -0.0000377400000000, 0.0019422400000000 ] - [ 0.0017685400000000, 0.0000000000000000, -0.0046369000000000 ] - [ 0.0018325600000000, -0.0000425000000000, -0.0045877900000000 ] - [ 0.0018325600000000, 0.0000425000000000, -0.0045877900000000 ] - [ 0.0010813300000000, -0.0001594700000000, -0.0010832300000000 ] - [ 0.0010813300000000, 0.0001594700000000, -0.0010832300000000 ] - [ 0.0013666400000000, 0.0000000000000000, -0.0013421900000000 ] - [ 0.0002878000000000, -0.0001476200000000, -0.0002874600000000 ] - [ 0.0002878000000000, 0.0001476200000000, -0.0002874600000000 ] - [ -0.0000359000000000, 0.0000000000000000, -0.0000838200000000 ] - [ 0.0000995500000000, 0.0004228600000000, -0.0030749100000000 ] - [ 0.0000995500000000, -0.0004228600000000, -0.0030749100000000 ] - [ 0.0005751500000000, 0.0000000000000000, -0.0026535300000000 ] - [ 0.0000862200000000, 0.0000000000000000, 0.0005972700000000 ] - [ 0.0005164200000000, 0.0000703900000000, 0.0007486700000000 ] - [ 0.0005164200000000, -0.0000703900000000, 0.0007486700000000 ]- atom: 73 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0017595300000000, 0.0000000000000000, 0.0033498000000000 ] - [ -0.0008293500000000, -0.0007922800000000, 0.0009286700000000 ] - [ -0.0008293500000000, 0.0007922800000000, 0.0009286700000000 ] - [ -0.0007289100000000, -0.0024116800000000, 0.0014893000000000 ] - [ -0.0007289100000000, 0.0024116800000000, 0.0014893000000000 ] - [ 0.0006955900000000, 0.0000000000000000, 0.0006247300000000 ] - [ -0.0019208000000000, -0.0014454300000000, -0.0003833900000000 ] - [ -0.0019208000000000, 0.0014454300000000, -0.0003833900000000 ] - [ -0.0007339500000000, 0.0000000000000000, 0.0000605700000000 ] - [ -0.0034066400000000, 0.0000000000000000, -0.0023928900000000 ] - [ -0.0005360200000000, -0.0009397300000000, -0.0000623200000000 ] - [ -0.0005360200000000, 0.0009397300000000, -0.0000623200000000 ] - [ 0.0049677300000000, 0.0003133800000000, -0.0054450400000000 ] - [ 0.0049677300000000, -0.0003133800000000, -0.0054450400000000 ] - [ 0.0003587100000000, 0.0000000000000000, -0.0018780200000000 ] - [ 0.0192133700000000, 0.0065755900000000, -0.0014966200000000 ] - [ 0.0192133700000000, -0.0065755900000000, -0.0014966200000000 ] - [ -0.0010253800000000, 0.0000000000000000, -0.0003119300000000 ] - [ 0.0018875400000000, -0.0019348800000000, -0.0128751900000000 ] - [ 0.0018875400000000, 0.0019348800000000, -0.0128751900000000 ] - [ -0.0026039500000000, 0.0000000000000000, -0.0135911600000000 ] - [ 0.0106484000000000, 0.0000000000000000, 0.0070456200000000 ] - [ 0.0021736400000000, 0.0028144400000000, -0.0019982700000000 ] - [ 0.0021736400000000, -0.0028144400000000, -0.0019982700000000 ] - [ 0.0110696500000000, 0.0000000000000000, -0.0152766300000000 ] - [ 0.0028573000000000, 0.0035591700000000, 0.0032330300000000 ] - [ 0.0028573000000000, -0.0035591700000000, 0.0032330300000000 ] - [ -0.0068462300000000, 0.0000000000000000, 0.0080441800000000 ] - [ -0.0072308800000000, 0.0014507500000000, 0.0078994000000000 ] - [ -0.0072308800000000, -0.0014507500000000, 0.0078994000000000 ] - [ -0.0035214100000000, 0.0000000000000000, -0.0014067800000000 ] - [ -0.0015199500000000, 0.0003525700000000, -0.0011048800000000 ] - [ -0.0015199500000000, -0.0003525700000000, -0.0011048800000000 ] - [ -0.0023409400000000, 0.0000000000000000, -0.0017776700000000 ] - [ -0.0013400600000000, 0.0001697800000000, -0.0014730200000000 ] - [ -0.0013400600000000, -0.0001697800000000, -0.0014730200000000 ] - [ -0.0063817000000000, 0.0000000000000000, -0.0141203600000000 ] - [ -0.0056124200000000, 0.0000419400000000, -0.0141136600000000 ] - [ -0.0056124200000000, -0.0000419400000000, -0.0141136600000000 ] - [ -0.0025675300000000, -0.0001702700000000, -0.0008469100000000 ] - [ -0.0025675300000000, 0.0001702700000000, -0.0008469100000000 ] - [ -0.0019770900000000, 0.0000000000000000, -0.0005952300000000 ] - [ -0.0004029200000000, -0.0000171700000000, 0.0014632800000000 ] - [ -0.0004029200000000, 0.0000171700000000, 0.0014632800000000 ] - [ 0.0001794000000000, 0.0000000000000000, 0.0014335200000000 ] - [ -0.0082657700000000, 0.0000259500000000, 0.0078152300000000 ] - [ -0.0082657700000000, -0.0000259500000000, 0.0078152300000000 ] - [ -0.0078979500000000, 0.0000000000000000, 0.0078191400000000 ] - [ -0.0122702300000000, 0.0000000000000000, 0.0153597700000000 ] - [ -0.0087626600000000, -0.0005792000000000, 0.0118092900000000 ] - [ -0.0087626600000000, 0.0005792000000000, 0.0118092900000000 ] - [ 0.0137362800000000, 0.0020899400000000, -0.0016976700000000 ] - [ 0.0137362800000000, -0.0020899400000000, -0.0016976700000000 ] - [ 0.0144144100000000, 0.0000000000000000, -0.0012614300000000 ] - [ -0.0068095400000000, 0.0000864400000000, 0.0120691700000000 ] - [ -0.0068095400000000, -0.0000864400000000, 0.0120691700000000 ] - [ -0.0070743800000000, 0.0000000000000000, 0.0120852100000000 ] - [ 0.0158118400000000, 0.0000000000000000, -0.0004102600000000 ] - [ 0.0155168300000000, 0.0000463800000000, -0.0006294000000000 ] - [ 0.0155168300000000, -0.0000463800000000, -0.0006294000000000 ] - [ 0.0033629100000000, -0.0086004300000000, 0.0084524600000000 ] - [ 0.0033629100000000, 0.0086004300000000, 0.0084524600000000 ] - [ 0.0001055300000000, 0.0000000000000000, 0.0010269100000000 ] - [ 0.0008174600000000, -0.0065882200000000, -0.0072827500000000 ] - [ 0.0008174600000000, 0.0065882200000000, -0.0072827500000000 ] - [ -0.0000273400000000, 0.0000000000000000, -0.0006693100000000 ] - [ -0.0035299800000000, 0.0000860600000000, 0.0018538500000000 ] - [ -0.0035299800000000, -0.0000860600000000, 0.0018538500000000 ] - [ -0.0019673900000000, 0.0000000000000000, 0.0011992800000000 ] - [ -0.0040397300000000, 0.0000000000000000, 0.0010490700000000 ] - [ -0.0011270800000000, 0.0005341400000000, -0.0001791900000000 ] - [ -0.0011270800000000, -0.0005341400000000, -0.0001791900000000 ] - [ -0.0984800400000000, 0.0000000000000000, 0.0036621500000000 ] - [ -0.0037019200000000, 0.0069430300000000, 0.0010831300000000 ] - [ -0.0037019200000000, -0.0069430300000000, 0.0010831300000000 ] - [ -0.0030247800000000, 0.0076131200000000, -0.0011887700000000 ] - [ -0.0030247800000000, -0.0076131200000000, -0.0011887700000000 ] - [ -0.0009962100000000, 0.0000000000000000, 0.0025627300000000 ] - [ 0.0015324200000000, 0.0119383900000000, -0.0001842500000000 ] - [ 0.0015324200000000, -0.0119383900000000, -0.0001842500000000 ] - [ 0.0005091400000000, 0.0000000000000000, -0.0053087400000000 ] - [ 0.0112464800000000, 0.0000000000000000, -0.0099156300000000 ] - [ 0.0005214600000000, -0.0005189100000000, -0.0010804800000000 ] - [ 0.0005214600000000, 0.0005189100000000, -0.0010804800000000 ] - [ 0.0268685500000000, 0.0000000000000000, -0.0054704800000000 ] - [ -0.0009919900000000, -0.0006430800000000, -0.0002085300000000 ] - [ -0.0009919900000000, 0.0006430800000000, -0.0002085300000000 ] - [ 0.0110908900000000, 0.0000000000000000, 0.0095458100000000 ] - [ 0.0005253300000000, -0.0004991900000000, -0.0026599400000000 ] - [ 0.0005253300000000, 0.0004991900000000, -0.0026599400000000 ] - [ 0.0006106800000000, -0.0000111100000000, 0.0013568300000000 ] - [ 0.0006106800000000, 0.0000111100000000, 0.0013568300000000 ] - [ 0.0008034800000000, 0.0000000000000000, 0.0008646700000000 ] - [ 0.0019347900000000, 0.0000000000000000, 0.0009384400000000 ] - [ 0.0008424400000000, -0.0003500900000000, 0.0007815400000000 ] - [ 0.0008424400000000, 0.0003500900000000, 0.0007815400000000 ] - [ 0.0013645700000000, 0.0000000000000000, 0.0004548600000000 ] - [ 0.0007296500000000, -0.0001997400000000, 0.0004088200000000 ] - [ 0.0007296500000000, 0.0001997400000000, 0.0004088200000000 ] - [ 0.0005251000000000, 0.0000000000000000, -0.0003646200000000 ] - [ -0.0001282700000000, -0.0001899200000000, 0.0001385500000000 ] - [ -0.0001282700000000, 0.0001899200000000, 0.0001385500000000 ] - [ 0.0011578700000000, 0.0004435500000000, -0.0002347800000000 ] - [ 0.0011578700000000, -0.0004435500000000, -0.0002347800000000 ] - [ 0.0008231400000000, 0.0000000000000000, -0.0003311500000000 ] - [ 0.0008617200000000, 0.0002747900000000, 0.0003832100000000 ] - [ 0.0008617200000000, -0.0002747900000000, 0.0003832100000000 ] - [ 0.0006398800000000, 0.0000000000000000, 0.0003693400000000 ] - [ 0.0010616600000000, 0.0000000000000000, 0.0021797500000000 ] - [ 0.0006154300000000, -0.0000373900000000, 0.0020740100000000 ] - [ 0.0006154300000000, 0.0000373900000000, 0.0020740100000000 ] - [ 0.0025922000000000, 0.0000000000000000, -0.0043250500000000 ] - [ 0.0023100400000000, 0.0000314100000000, -0.0043681500000000 ] - [ 0.0023100400000000, -0.0000314100000000, -0.0043681500000000 ] - [ 0.0021890500000000, -0.0001115600000000, -0.0016319600000000 ] - [ 0.0021890500000000, 0.0001115600000000, -0.0016319600000000 ] - [ 0.0020636200000000, 0.0000000000000000, -0.0015950000000000 ] - [ 0.0011399700000000, -0.0001277300000000, 0.0001639100000000 ] - [ 0.0011399700000000, 0.0001277300000000, 0.0001639100000000 ] - [ 0.0005435800000000, 0.0000000000000000, 0.0000604300000000 ] - [ 0.0019182600000000, -0.0001071500000000, -0.0023486700000000 ] - [ 0.0019182600000000, 0.0001071500000000, -0.0023486700000000 ] - [ 0.0014460300000000, 0.0000000000000000, -0.0022749300000000 ] - [ 0.0031926300000000, 0.0000000000000000, 0.0020832600000000 ] - [ 0.0012238400000000, -0.0003077900000000, 0.0008191500000000 ] - [ 0.0012238400000000, 0.0003077900000000, 0.0008191500000000 ]- atom: 73 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0009791400000000, 0.0000000000000000, -0.0031622100000000 ] - [ 0.0000504300000000, 0.0007918100000000, -0.0007541600000000 ] - [ 0.0000504300000000, -0.0007918100000000, -0.0007541600000000 ] - [ 0.0021644100000000, 0.0024352700000000, -0.0002127900000000 ] - [ 0.0021644100000000, -0.0024352700000000, -0.0002127900000000 ] - [ 0.0007314900000000, 0.0000000000000000, 0.0006663300000000 ] - [ 0.0011419000000000, 0.0014593500000000, 0.0005630500000000 ] - [ 0.0011419000000000, -0.0014593500000000, 0.0005630500000000 ] - [ -0.0000540000000000, 0.0000000000000000, 0.0001145300000000 ] - [ 0.0048284200000000, 0.0000000000000000, 0.0036679200000000 ] - [ 0.0019740300000000, 0.0009370800000000, 0.0013551800000000 ] - [ 0.0019740300000000, -0.0009370800000000, 0.0013551800000000 ] - [ -0.0061462700000000, -0.0003307500000000, 0.0034561500000000 ] - [ -0.0061462700000000, 0.0003307500000000, 0.0034561500000000 ] - [ -0.0015558500000000, 0.0000000000000000, -0.0001117600000000 ] - [ -0.0204594000000000, -0.0066635000000000, -0.0009008600000000 ] - [ -0.0204594000000000, 0.0066635000000000, -0.0009008600000000 ] - [ -0.0001313000000000, 0.0000000000000000, -0.0020853800000000 ] - [ -0.0111433100000000, 0.0019268500000000, -0.0154018500000000 ] - [ -0.0111433100000000, -0.0019268500000000, -0.0154018500000000 ] - [ -0.0066475600000000, 0.0000000000000000, -0.0146782700000000 ] - [ -0.0126935800000000, 0.0000000000000000, -0.0075627200000000 ] - [ -0.0038649400000000, -0.0027996400000000, 0.0008241100000000 ] - [ -0.0038649400000000, 0.0027996400000000, 0.0008241100000000 ] - [ -0.0103386700000000, 0.0000000000000000, 0.0176516300000000 ] - [ -0.0011368600000000, -0.0035544700000000, -0.0001544500000000 ] - [ -0.0011368600000000, 0.0035544700000000, -0.0001544500000000 ] - [ -0.0080479300000000, 0.0000000000000000, 0.0080563400000000 ] - [ -0.0076271900000000, -0.0014528500000000, 0.0081857000000000 ] - [ -0.0076271900000000, 0.0014528500000000, 0.0081857000000000 ] - [ 0.0023336900000000, 0.0000000000000000, -0.0005923300000000 ] - [ 0.0003135900000000, -0.0003561200000000, -0.0008952900000000 ] - [ 0.0003135900000000, 0.0003561200000000, -0.0008952900000000 ] - [ 0.0011908900000000, 0.0000000000000000, -0.0006138100000000 ] - [ 0.0001756700000000, -0.0001724200000000, -0.0009233400000000 ] - [ 0.0001756700000000, 0.0001724200000000, -0.0009233400000000 ] - [ -0.0028581400000000, 0.0000000000000000, -0.0141382500000000 ] - [ -0.0036289400000000, -0.0000431200000000, -0.0141401700000000 ] - [ -0.0036289400000000, 0.0000431200000000, -0.0141401700000000 ] - [ 0.0008902800000000, 0.0001729100000000, -0.0003395800000000 ] - [ 0.0008902800000000, -0.0001729100000000, -0.0003395800000000 ] - [ 0.0002988800000000, 0.0000000000000000, -0.0005908900000000 ] - [ 0.0021348100000000, 0.0000179400000000, 0.0016309700000000 ] - [ 0.0021348100000000, -0.0000179400000000, 0.0016309700000000 ] - [ 0.0015532300000000, 0.0000000000000000, 0.0016592600000000 ] - [ -0.0065847000000000, -0.0000244500000000, 0.0082688200000000 ] - [ -0.0065847000000000, 0.0000244500000000, 0.0082688200000000 ] - [ -0.0069457300000000, 0.0000000000000000, 0.0082675700000000 ] - [ -0.0026100100000000, 0.0000000000000000, 0.0087583800000000 ] - [ -0.0061547100000000, 0.0005783100000000, 0.0122913000000000 ] - [ -0.0061547100000000, -0.0005783100000000, 0.0122913000000000 ] - [ 0.0163617100000000, -0.0020995400000000, -0.0001067200000000 ] - [ 0.0163617100000000, 0.0020995400000000, -0.0001067200000000 ] - [ 0.0156724400000000, 0.0000000000000000, -0.0005508300000000 ] - [ -0.0081112400000000, -0.0000837300000000, 0.0120284800000000 ] - [ -0.0081112400000000, 0.0000837300000000, 0.0120284800000000 ] - [ -0.0078492800000000, 0.0000000000000000, 0.0120090300000000 ] - [ 0.0142769500000000, 0.0000000000000000, -0.0013984900000000 ] - [ 0.0145659000000000, -0.0000375700000000, -0.0011837400000000 ] - [ 0.0145659000000000, 0.0000375700000000, -0.0011837400000000 ] - [ -0.0030100000000000, 0.0085054900000000, -0.0074652700000000 ] - [ -0.0030100000000000, -0.0085054900000000, -0.0074652700000000 ] - [ 0.0002237700000000, 0.0000000000000000, -0.0001131600000000 ] - [ -0.0003168100000000, 0.0065422300000000, 0.0081783000000000 ] - [ -0.0003168100000000, -0.0065422300000000, 0.0081783000000000 ] - [ 0.0005394000000000, 0.0000000000000000, 0.0016029600000000 ] - [ 0.0018622000000000, -0.0000863200000000, -0.0010596100000000 ] - [ 0.0018622000000000, 0.0000863200000000, -0.0010596100000000 ] - [ 0.0003008200000000, 0.0000000000000000, -0.0004055900000000 ] - [ 0.0048387200000000, 0.0000000000000000, -0.0021342000000000 ] - [ 0.0019137000000000, -0.0005299300000000, -0.0008760300000000 ] - [ 0.0019137000000000, 0.0005299300000000, -0.0008760300000000 ] - [ 0.1010820400000000, 0.0000000000000000, -0.0028428400000000 ] - [ 0.0041883100000000, -0.0069713000000000, -0.0003931300000000 ] - [ 0.0041883100000000, 0.0069713000000000, -0.0003931300000000 ] - [ 0.0032999400000000, -0.0075888900000000, 0.0051288700000000 ] - [ 0.0032999400000000, 0.0075888900000000, 0.0051288700000000 ] - [ 0.0012276700000000, 0.0000000000000000, 0.0014010900000000 ] - [ 0.0023929000000000, -0.0119956200000000, -0.0087069300000000 ] - [ 0.0023929000000000, 0.0119956200000000, -0.0087069300000000 ] - [ 0.0033772400000000, 0.0000000000000000, -0.0035611000000000 ] - [ -0.0084894500000000, 0.0000000000000000, 0.0066693200000000 ] - [ 0.0022953300000000, 0.0005184400000000, -0.0021424600000000 ] - [ 0.0022953300000000, -0.0005184400000000, -0.0021424600000000 ] - [ -0.0276099400000000, 0.0000000000000000, 0.0058181000000000 ] - [ 0.0009392900000000, 0.0006455200000000, 0.0003880900000000 ] - [ 0.0009392900000000, -0.0006455200000000, 0.0003880900000000 ] - [ -0.0095007500000000, 0.0000000000000000, -0.0146138700000000 ] - [ 0.0012592600000000, 0.0005001100000000, -0.0022518200000000 ] - [ 0.0012592600000000, -0.0005001100000000, -0.0022518200000000 ] - [ 0.0009194500000000, 0.0000099800000000, 0.0001260500000000 ] - [ 0.0009194500000000, -0.0000099800000000, 0.0001260500000000 ] - [ 0.0007307900000000, 0.0000000000000000, 0.0006199100000000 ] - [ -0.0016143200000000, 0.0000000000000000, -0.0000170800000000 ] - [ -0.0005073500000000, 0.0003533700000000, 0.0001397000000000 ] - [ -0.0005073500000000, -0.0003533700000000, 0.0001397000000000 ] - [ -0.0008570400000000, 0.0000000000000000, 0.0004684700000000 ] - [ -0.0002151700000000, 0.0002020300000000, 0.0005165000000000 ] - [ -0.0002151700000000, -0.0002020300000000, 0.0005165000000000 ] - [ -0.0022025400000000, 0.0000000000000000, 0.0011678300000000 ] - [ -0.0015399100000000, 0.0001921500000000, 0.0006547600000000 ] - [ -0.0015399100000000, -0.0001921500000000, 0.0006547600000000 ] - [ -0.0003686800000000, -0.0004475700000000, -0.0008187600000000 ] - [ -0.0003686800000000, 0.0004475700000000, -0.0008187600000000 ] - [ -0.0000320200000000, 0.0000000000000000, -0.0007220000000000 ] - [ -0.0004099000000000, -0.0002780800000000, 0.0003109800000000 ] - [ -0.0004099000000000, 0.0002780800000000, 0.0003109800000000 ] - [ -0.0001866400000000, 0.0000000000000000, 0.0003249400000000 ] - [ -0.0008347900000000, 0.0000000000000000, 0.0017913100000000 ] - [ -0.0003843200000000, 0.0000387200000000, 0.0018967400000000 ] - [ -0.0003843200000000, -0.0000387200000000, 0.0018967400000000 ] - [ 0.0012882100000000, 0.0000000000000000, -0.0045532000000000 ] - [ 0.0015713900000000, -0.0000306500000000, -0.0045080200000000 ] - [ 0.0015713900000000, 0.0000306500000000, -0.0045080200000000 ] - [ 0.0006160000000000, 0.0001106900000000, -0.0015869700000000 ] - [ 0.0006160000000000, -0.0001106900000000, -0.0015869700000000 ] - [ 0.0007385100000000, 0.0000000000000000, -0.0016187800000000 ] - [ -0.0012033300000000, 0.0001264600000000, 0.0000147700000000 ] - [ -0.0012033300000000, -0.0001264600000000, 0.0000147700000000 ] - [ -0.0006077400000000, 0.0000000000000000, 0.0001182900000000 ] - [ -0.0001467600000000, 0.0001062500000000, -0.0025695000000000 ] - [ -0.0001467600000000, -0.0001062500000000, -0.0025695000000000 ] - [ 0.0003264600000000, 0.0000000000000000, -0.0026457300000000 ] - [ -0.0016564400000000, 0.0000000000000000, -0.0005992300000000 ] - [ 0.0003218000000000, 0.0003108900000000, 0.0006722000000000 ] - [ 0.0003218000000000, -0.0003108900000000, 0.0006722000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003877700000000, 0.0061362500000000, 0.0000979200000000 ] - [ -0.0022235100000000, -0.0029779200000000, 0.0014928000000000 ] - [ 0.0014241700000000, -0.0029630100000000, -0.0012941200000000 ] - [ -0.0005910000000000, 0.0008748700000000, 0.0007535600000000 ] - [ 0.0019976700000000, 0.0009302400000000, 0.0005452000000000 ] - [ 0.0007194100000000, -0.0016467300000000, 0.0006442000000000 ] - [ -0.0010495300000000, 0.0005376700000000, -0.0001280300000000 ] - [ 0.0002377200000000, 0.0005718000000000, 0.0002976800000000 ] - [ -0.0003927800000000, -0.0010323500000000, 0.0000887200000000 ] - [ 0.0007165200000000, 0.0054425200000000, 0.0006454700000000 ] - [ -0.0017935700000000, -0.0026048100000000, -0.0005226500000000 ] - [ 0.0031972600000000, -0.0025910500000000, 0.0017985300000000 ] - [ -0.0013105100000000, 0.0027586600000000, 0.0093768800000000 ] - [ 0.0002028900000000, 0.0028630300000000, -0.0114499200000000 ] - [ -0.0005915800000000, -0.0063118700000000, -0.0010091100000000 ] - [ -0.0053294300000000, 0.0172516800000000, -0.0010230000000000 ] - [ 0.0050276700000000, 0.0208592800000000, -0.0015280400000000 ] - [ -0.0005911800000000, -0.0167744400000000, -0.0011914600000000 ] - [ -0.0107318900000000, 0.0023585100000000, -0.0221022400000000 ] - [ 0.0016020200000000, 0.0024686300000000, -0.0060969500000000 ] - [ -0.0046011300000000, -0.0046915400000000, -0.0141195700000000 ] - [ -0.0009921700000000, 0.0203430300000000, -0.0003109400000000 ] - [ 0.0029635900000000, -0.0081598500000000, -0.0047706900000000 ] - [ -0.0045847900000000, -0.0081927100000000, 0.0035498300000000 ] - [ 0.0006847100000000, 0.0207812100000000, 0.0012393000000000 ] - [ 0.0040418400000000, -0.0082040300000000, 0.0056474800000000 ] - [ -0.0022734300000000, -0.0082280100000000, -0.0025196500000000 ] - [ -0.0074465000000000, 0.0048660300000000, 0.0080459700000000 ] - [ -0.0064074300000000, -0.0022366100000000, 0.0081728400000000 ] - [ -0.0084432700000000, -0.0022868400000000, 0.0079139800000000 ] - [ -0.0006315400000000, 0.0006873100000000, -0.0010013300000000 ] - [ 0.0000249400000000, -0.0003401800000000, -0.0007882100000000 ] - [ -0.0012410100000000, -0.0003502000000000, -0.0012049200000000 ] - [ -0.0005971500000000, 0.0005887000000000, -0.0012024400000000 ] - [ -0.0003797400000000, -0.0002950300000000, -0.0011894700000000 ] - [ -0.0007939200000000, -0.0003002000000000, -0.0012120400000000 ] - [ -0.0046412200000000, 0.0008513800000000, -0.0141289400000000 ] - [ -0.0045976000000000, -0.0004241700000000, -0.0141574500000000 ] - [ -0.0046647600000000, -0.0004280300000000, -0.0140976300000000 ] - [ -0.0000376700000000, 0.0003437700000000, -0.0003278300000000 ] - [ -0.0016738200000000, 0.0003503700000000, -0.0008611700000000 ] - [ -0.0008526100000000, -0.0006967400000000, -0.0005925600000000 ] - [ 0.0021122400000000, 0.0003566300000000, 0.0015464000000000 ] - [ -0.0004055700000000, 0.0003613500000000, 0.0015364300000000 ] - [ 0.0008555000000000, -0.0007179400000000, 0.0015426800000000 ] - [ -0.0052922800000000, 0.0006364100000000, 0.0088693200000000 ] - [ -0.0095781300000000, 0.0006402300000000, 0.0072121200000000 ] - [ -0.0074323500000000, -0.0012817300000000, 0.0080396800000000 ] - [ -0.0074849600000000, -0.0057115700000000, 0.0121431000000000 ] - [ -0.0080231300000000, 0.0029242700000000, 0.0098605000000000 ] - [ -0.0069121400000000, 0.0029484600000000, 0.0142164600000000 ] - [ 0.0171079100000000, -0.0015257300000000, 0.0003536800000000 ] - [ 0.0129578300000000, -0.0015936700000000, -0.0021867400000000 ] - [ 0.0150343800000000, 0.0033327800000000, -0.0009108900000000 ] - [ -0.0079170600000000, -0.0002669500000000, 0.0120293900000000 ] - [ -0.0069897400000000, -0.0002742400000000, 0.0120690400000000 ] - [ -0.0074566800000000, 0.0005442700000000, 0.0120476100000000 ] - [ 0.0150514100000000, -0.0012412300000000, -0.0009013900000000 ] - [ 0.0154656500000000, 0.0006259600000000, -0.0006505200000000 ] - [ 0.0146286700000000, 0.0006227900000000, -0.0011563000000000 ] - [ -0.0115394000000000, 0.0046561400000000, -0.0161192700000000 ] - [ 0.0120735200000000, 0.0046481200000000, 0.0173280400000000 ] - [ 0.0001725200000000, 0.0024034400000000, 0.0004738800000000 ] - [ -0.0069063000000000, 0.0037116300000000, 0.0194985600000000 ] - [ 0.0075514800000000, 0.0036863700000000, -0.0189332700000000 ] - [ 0.0002575800000000, 0.0022904500000000, 0.0004441400000000 ] - [ -0.0000719700000000, -0.0007384600000000, -0.0001800100000000 ] - [ -0.0016355100000000, -0.0007591800000000, 0.0009850800000000 ] - [ -0.0008432600000000, 0.0015764500000000, 0.0004036500000000 ] - [ 0.0003406600000000, -0.0074724300000000, -0.0006125000000000 ] - [ 0.0005552100000000, 0.0041350600000000, 0.0010474800000000 ] - [ 0.0002204200000000, 0.0041398200000000, -0.0020919500000000 ] - [ -0.0006368900000000, -0.1601543700000000, 0.0005864000000000 ] - [ -0.0067806100000000, 0.0223936200000000, 0.0018370000000000 ] - [ 0.0071430300000000, 0.0221806200000000, -0.0011278700000000 ] - [ 0.0069765700000000, 0.0110742900000000, -0.0118379800000000 ] - [ -0.0068611600000000, 0.0111069900000000, 0.0159766000000000 ] - [ 0.0001064600000000, 0.0070380200000000, 0.0019914300000000 ] - [ 0.0150034900000000, 0.0135464500000000, 0.0082437800000000 ] - [ -0.0113204200000000, 0.0136173200000000, -0.0172868100000000 ] - [ 0.0019312000000000, 0.0070663400000000, -0.0044479100000000 ] - [ 0.0015400700000000, -0.0003895500000000, -0.0017399000000000 ] - [ -0.0011963400000000, 0.0012740400000000, 0.0003608700000000 ] - [ 0.0039735800000000, 0.0012820000000000, -0.0035571900000000 ] - [ 0.0001290600000000, -0.0066926500000000, 0.0000705000000000 ] - [ -0.0019372100000000, 0.0009773100000000, 0.0002798900000000 ] - [ 0.0018507800000000, 0.0009877900000000, -0.0001000200000000 ] - [ 0.0009839800000000, -0.0000460200000000, -0.0023412100000000 ] - [ -0.0008259600000000, 0.0009409200000000, -0.0044644700000000 ] - [ 0.0025846300000000, 0.0009472200000000, -0.0004742300000000 ] - [ -0.0020673200000000, -0.0006344200000000, -0.0017770600000000 ] - [ 0.0036009700000000, -0.0006422200000000, 0.0032782800000000 ] - [ 0.0007735900000000, 0.0012519100000000, 0.0007460400000000 ] - [ 0.0001830800000000, -0.0004175800000000, 0.0004662600000000 ] - [ -0.0000368600000000, 0.0002137300000000, 0.0004148500000000 ] - [ 0.0003836900000000, 0.0002219400000000, 0.0005125100000000 ] - [ 0.0002673400000000, -0.0003204300000000, 0.0004619500000000 ] - [ 0.0001152400000000, 0.0001613000000000, 0.0004997700000000 ] - [ 0.0004070100000000, 0.0001660300000000, 0.0004247000000000 ] - [ -0.0008216800000000, -0.0002856500000000, 0.0003907500000000 ] - [ -0.0009500100000000, 0.0001520300000000, 0.0004794500000000 ] - [ -0.0007054000000000, 0.0001564700000000, 0.0003099900000000 ] - [ 0.0003469600000000, -0.0003022600000000, -0.0005815600000000 ] - [ 0.0004576000000000, -0.0003145000000000, -0.0004662000000000 ] - [ 0.0003992400000000, 0.0006190200000000, -0.0005247900000000 ] - [ -0.0000438900000000, -0.0002186900000000, 0.0003476500000000 ] - [ 0.0005087100000000, -0.0002258100000000, 0.0003479500000000 ] - [ 0.0002311800000000, 0.0004516400000000, 0.0003475000000000 ] - [ 0.0001242400000000, -0.0006359300000000, 0.0019878100000000 ] - [ 0.0001425500000000, 0.0003203000000000, 0.0019717300000000 ] - [ 0.0000976200000000, 0.0003235300000000, 0.0020001800000000 ] - [ 0.0019472500000000, -0.0007467700000000, -0.0044372200000000 ] - [ 0.0019842900000000, 0.0003730500000000, -0.0044635500000000 ] - [ 0.0019046900000000, 0.0003749400000000, -0.0044110400000000 ] - [ 0.0010417400000000, -0.0003809200000000, -0.0015603400000000 ] - [ 0.0017801100000000, -0.0003816400000000, -0.0016612700000000 ] - [ 0.0014096500000000, 0.0008373400000000, -0.0016078500000000 ] - [ -0.0010906600000000, -0.0003244900000000, 0.0000184500000000 ] - [ 0.0010461100000000, -0.0003266300000000, 0.0001626000000000 ] - [ -0.0000246400000000, 0.0006531500000000, 0.0000896300000000 ] - [ -0.0003430300000000, -0.0004424300000000, -0.0025296900000000 ] - [ 0.0021381900000000, -0.0004441100000000, -0.0023829400000000 ] - [ 0.0008951400000000, 0.0008784900000000, -0.0024573300000000 ] - [ 0.0008032000000000, -0.0007052000000000, 0.0007624000000000 ] - [ -0.0001617000000000, 0.0003249900000000, 0.0002722800000000 ] - [ 0.0017071300000000, 0.0003333600000000, 0.0012148200000000 ]- atom: 73 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0012828400000000, 0.0000000000000000, -0.0029230400000000 ] - [ 0.0000726200000000, 0.0003067000000000, -0.0006808700000000 ] - [ 0.0000726200000000, -0.0003067000000000, -0.0006808700000000 ] - [ 0.0023149100000000, 0.0014128300000000, 0.0006826500000000 ] - [ 0.0023149100000000, -0.0014128300000000, 0.0006826500000000 ] - [ 0.0008913000000000, 0.0000000000000000, 0.0006277000000000 ] - [ -0.0011101500000000, -0.0004025700000000, -0.0000466200000000 ] - [ -0.0011101500000000, 0.0004025700000000, -0.0000466200000000 ] - [ -0.0006653500000000, 0.0000000000000000, 0.0000455200000000 ] - [ -0.0001971700000000, 0.0000000000000000, 0.0012198200000000 ] - [ 0.0006888500000000, -0.0000926000000000, 0.0008835700000000 ] - [ 0.0006888500000000, 0.0000926000000000, 0.0008835700000000 ] - [ -0.0033823400000000, 0.0049792100000000, -0.0043415800000000 ] - [ -0.0033823400000000, -0.0049792100000000, -0.0043415800000000 ] - [ -0.0010895300000000, 0.0000000000000000, -0.0014183800000000 ] - [ -0.0040843100000000, -0.0022956200000000, 0.0185677300000000 ] - [ -0.0040843100000000, 0.0022956200000000, 0.0185677300000000 ] - [ 0.0001263700000000, 0.0000000000000000, -0.0003841600000000 ] - [ -0.0049657800000000, -0.0030351500000000, -0.0184128000000000 ] - [ -0.0049657800000000, 0.0030351500000000, -0.0184128000000000 ] - [ -0.0042923600000000, 0.0000000000000000, -0.0149164300000000 ] - [ 0.0094893300000000, 0.0000000000000000, 0.0014020100000000 ] - [ -0.0001209000000000, -0.0049374500000000, 0.0010201800000000 ] - [ -0.0001209000000000, 0.0049374500000000, 0.0010201800000000 ] - [ -0.0109687600000000, 0.0000000000000000, 0.0062874100000000 ] - [ -0.0002317100000000, 0.0022399300000000, 0.0025449000000000 ] - [ -0.0002317100000000, -0.0022399300000000, 0.0025449000000000 ] - [ -0.0052312700000000, 0.0000000000000000, -0.0042496100000000 ] - [ -0.0075429800000000, -0.0000003600000000, 0.0062816400000000 ] - [ -0.0075429800000000, 0.0000003600000000, 0.0062816400000000 ] - [ -0.0003667000000000, 0.0000000000000000, -0.0014152300000000 ] - [ -0.0006423700000000, -0.0000635600000000, -0.0012778000000000 ] - [ -0.0006423700000000, 0.0000635600000000, -0.0012778000000000 ] - [ -0.0003041500000000, 0.0000000000000000, -0.0006567900000000 ] - [ -0.0004953200000000, -0.0000379800000000, -0.0009256500000000 ] - [ -0.0004953200000000, 0.0000379800000000, -0.0009256500000000 ] - [ -0.0047436700000000, 0.0000000000000000, -0.0141778000000000 ] - [ -0.0047693900000000, -0.0000196300000000, -0.0141378600000000 ] - [ -0.0047693900000000, 0.0000196300000000, -0.0141378600000000 ] - [ -0.0008695000000000, 0.0000441400000000, -0.0005100000000000 ] - [ -0.0008695000000000, -0.0000441400000000, -0.0005100000000000 ] - [ -0.0008754500000000, 0.0000000000000000, -0.0005818000000000 ] - [ 0.0011446100000000, -0.0000038100000000, 0.0016674200000000 ] - [ 0.0011446100000000, 0.0000038100000000, 0.0016674200000000 ] - [ 0.0010141300000000, 0.0000000000000000, 0.0016190600000000 ] - [ -0.0080015700000000, 0.0000688600000000, 0.0074420700000000 ] - [ -0.0080015700000000, -0.0000688600000000, 0.0074420700000000 ] - [ -0.0074387500000000, 0.0000000000000000, 0.0078952800000000 ] - [ -0.0052023800000000, 0.0000000000000000, 0.0237643000000000 ] - [ -0.0069536300000000, -0.0008682500000000, 0.0127102900000000 ] - [ -0.0069536300000000, 0.0008682500000000, 0.0127102900000000 ] - [ 0.0159041100000000, -0.0003130100000000, 0.0012004600000000 ] - [ 0.0159041100000000, 0.0003130100000000, 0.0012004600000000 ] - [ 0.0153050800000000, 0.0000000000000000, -0.0001310900000000 ] - [ -0.0073606900000000, -0.0000245900000000, 0.0121850300000000 ] - [ -0.0073606900000000, 0.0000245900000000, 0.0121850300000000 ] - [ -0.0074275300000000, 0.0000000000000000, 0.0121066500000000 ] - [ 0.0151669200000000, 0.0000000000000000, -0.0007478500000000 ] - [ 0.0151294700000000, 0.0001122300000000, -0.0008124500000000 ] - [ 0.0151294700000000, -0.0001122300000000, -0.0008124500000000 ] - [ 0.0010441800000000, -0.0032229400000000, -0.0021557600000000 ] - [ 0.0010441800000000, 0.0032229400000000, -0.0021557600000000 ] - [ -0.0001087600000000, 0.0000000000000000, -0.0003787100000000 ] - [ -0.0016178500000000, 0.0073680700000000, 0.0034852000000000 ] - [ -0.0016178500000000, -0.0073680700000000, 0.0034852000000000 ] - [ 0.0001782500000000, 0.0000000000000000, 0.0005145900000000 ] - [ -0.0023989100000000, -0.0005229900000000, 0.0034336700000000 ] - [ -0.0023989100000000, 0.0005229900000000, 0.0034336700000000 ] - [ -0.0012808700000000, 0.0000000000000000, 0.0011785600000000 ] - [ 0.0051875300000000, 0.0000000000000000, 0.0113305600000000 ] - [ 0.0007183900000000, 0.0014664800000000, -0.0003481000000000 ] - [ 0.0007183900000000, -0.0014664800000000, -0.0003481000000000 ] - [ 0.0192522600000000, 0.0000000000000000, -0.0883386600000000 ] - [ 0.0015693900000000, -0.0025448200000000, -0.0008391200000000 ] - [ 0.0015693900000000, 0.0025448200000000, -0.0008391200000000 ] - [ -0.0019211200000000, -0.0143956700000000, 0.0074518500000000 ] - [ -0.0019211200000000, 0.0143956700000000, 0.0074518500000000 ] - [ 0.0006755900000000, 0.0000000000000000, 0.0015629200000000 ] - [ 0.0066114500000000, 0.0087552000000000, -0.0024314300000000 ] - [ 0.0066114500000000, -0.0087552000000000, -0.0024314300000000 ] - [ 0.0018501600000000, 0.0000000000000000, -0.0043771500000000 ] - [ -0.0172137400000000, 0.0000000000000000, 0.0174961900000000 ] - [ 0.0005064700000000, 0.0006333500000000, -0.0006454400000000 ] - [ 0.0005064700000000, -0.0006333500000000, -0.0006454400000000 ] - [ -0.0103437300000000, 0.0000000000000000, -0.0080978700000000 ] - [ -0.0000331800000000, 0.0002430000000000, -0.0016051500000000 ] - [ -0.0000331800000000, -0.0002430000000000, -0.0016051500000000 ] - [ 0.0063329900000000, 0.0000000000000000, 0.0063876300000000 ] - [ 0.0013043400000000, -0.0002071800000000, -0.0019554100000000 ] - [ 0.0013043400000000, 0.0002071800000000, -0.0019554100000000 ] - [ 0.0022428200000000, -0.0003557100000000, 0.0014442000000000 ] - [ 0.0022428200000000, 0.0003557100000000, 0.0014442000000000 ] - [ 0.0009900700000000, 0.0000000000000000, 0.0009794400000000 ] - [ -0.0005603000000000, 0.0000000000000000, 0.0003934300000000 ] - [ -0.0001732600000000, 0.0002194900000000, 0.0003689300000000 ] - [ -0.0001732600000000, -0.0002194900000000, 0.0003689300000000 ] - [ 0.0005202100000000, 0.0000000000000000, 0.0001814300000000 ] - [ 0.0004253900000000, -0.0000324100000000, 0.0002971000000000 ] - [ 0.0004253900000000, 0.0000324100000000, 0.0002971000000000 ] - [ -0.0008251800000000, 0.0000000000000000, 0.0005181900000000 ] - [ -0.0007264900000000, -0.0000372900000000, 0.0004681000000000 ] - [ -0.0007264900000000, 0.0000372900000000, 0.0004681000000000 ] - [ 0.0003274800000000, -0.0000315400000000, -0.0004333800000000 ] - [ 0.0003274800000000, 0.0000315400000000, -0.0004333800000000 ] - [ 0.0004006600000000, 0.0000000000000000, -0.0004633500000000 ] - [ 0.0001669100000000, -0.0000414700000000, 0.0003112600000000 ] - [ 0.0001669100000000, 0.0000414700000000, 0.0003112600000000 ] - [ 0.0001868100000000, 0.0000000000000000, 0.0003217100000000 ] - [ 0.0000896500000000, 0.0000000000000000, 0.0020389800000000 ] - [ 0.0001364200000000, 0.0000177800000000, 0.0020115400000000 ] - [ 0.0001364200000000, -0.0000177800000000, 0.0020115400000000 ] - [ 0.0018594300000000, 0.0000000000000000, -0.0044529100000000 ] - [ 0.0018932900000000, 0.0000029700000000, -0.0044473000000000 ] - [ 0.0018932900000000, -0.0000029700000000, -0.0044473000000000 ] - [ 0.0015367100000000, -0.0000322600000000, -0.0016378100000000 ] - [ 0.0015367100000000, 0.0000322600000000, -0.0016378100000000 ] - [ 0.0014594700000000, 0.0000000000000000, -0.0016050700000000 ] - [ -0.0000887800000000, -0.0000221500000000, -0.0000389000000000 ] - [ -0.0000887800000000, 0.0000221500000000, -0.0000389000000000 ] - [ -0.0000429200000000, 0.0000000000000000, 0.0000326500000000 ] - [ 0.0004871100000000, 0.0000385400000000, -0.0023359900000000 ] - [ 0.0004871100000000, -0.0000385400000000, -0.0023359900000000 ] - [ 0.0006715400000000, 0.0000000000000000, -0.0024805000000000 ] - [ 0.0007508000000000, 0.0000000000000000, 0.0027179000000000 ] - [ 0.0010139100000000, 0.0000191400000000, 0.0011488600000000 ] - [ 0.0010139100000000, -0.0000191400000000, 0.0011488600000000 ]- atom: 73 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0020738900000000, 0.0000000000000000, 0.0030745600000000 ] - [ -0.0008532100000000, -0.0003039500000000, 0.0008487500000000 ] - [ -0.0008532100000000, 0.0003039500000000, 0.0008487500000000 ] - [ -0.0008630700000000, -0.0013914500000000, 0.0006187900000000 ] - [ -0.0008630700000000, 0.0013914500000000, 0.0006187900000000 ] - [ 0.0005419600000000, 0.0000000000000000, 0.0006658400000000 ] - [ 0.0003295100000000, 0.0004064800000000, 0.0002215000000000 ] - [ 0.0003295100000000, -0.0004064800000000, 0.0002215000000000 ] - [ -0.0001182700000000, 0.0000000000000000, 0.0001296300000000 ] - [ 0.0016560700000000, 0.0000000000000000, 0.0000996600000000 ] - [ 0.0007567000000000, 0.0001009400000000, 0.0004163100000000 ] - [ 0.0007567000000000, -0.0001009400000000, 0.0004163100000000 ] - [ 0.0021300400000000, -0.0049213600000000, 0.0023874200000000 ] - [ 0.0021300400000000, 0.0049213600000000, 0.0023874200000000 ] - [ -0.0001247700000000, 0.0000000000000000, -0.0005678400000000 ] - [ 0.0028606000000000, 0.0022322500000000, -0.0209211400000000 ] - [ 0.0028606000000000, -0.0022322500000000, -0.0209211400000000 ] - [ -0.0012740100000000, 0.0000000000000000, -0.0020195100000000 ] - [ -0.0043060300000000, 0.0030626400000000, -0.0099073000000000 ] - [ -0.0043060300000000, -0.0030626400000000, -0.0099073000000000 ] - [ -0.0049729200000000, 0.0000000000000000, -0.0133565100000000 ] - [ -0.0120377800000000, 0.0000000000000000, -0.0013922500000000 ] - [ -0.0015808800000000, 0.0048982100000000, -0.0021748000000000 ] - [ -0.0015808800000000, -0.0048982100000000, -0.0021748000000000 ] - [ 0.0122766000000000, 0.0000000000000000, -0.0033035200000000 ] - [ 0.0019350900000000, -0.0022266700000000, 0.0005266300000000 ] - [ 0.0019350900000000, 0.0022266700000000, 0.0005266300000000 ] - [ -0.0095718500000000, 0.0000000000000000, 0.0202309900000000 ] - [ -0.0073040800000000, -0.0000189700000000, 0.0097995700000000 ] - [ -0.0073040800000000, 0.0000189700000000, 0.0097995700000000 ] - [ -0.0008074800000000, 0.0000000000000000, -0.0005727700000000 ] - [ -0.0005541800000000, 0.0000606400000000, -0.0007198300000000 ] - [ -0.0005541800000000, -0.0000606400000000, -0.0007198300000000 ] - [ -0.0008442200000000, 0.0000000000000000, -0.0017275200000000 ] - [ -0.0006600100000000, 0.0000375500000000, -0.0014663000000000 ] - [ -0.0006600100000000, -0.0000375500000000, -0.0014663000000000 ] - [ -0.0044961300000000, 0.0000000000000000, -0.0140844800000000 ] - [ -0.0044704200000000, 0.0000195100000000, -0.0141160600000000 ] - [ -0.0044704200000000, -0.0000195100000000, -0.0141160600000000 ] - [ -0.0008006000000000, -0.0000428400000000, -0.0006725900000000 ] - [ -0.0008006000000000, 0.0000428400000000, -0.0006725900000000 ] - [ -0.0007975300000000, 0.0000000000000000, -0.0006038600000000 ] - [ 0.0005918100000000, 0.0000024700000000, 0.0014229800000000 ] - [ 0.0005918100000000, -0.0000024700000000, 0.0014229800000000 ] - [ 0.0007199100000000, 0.0000000000000000, 0.0014726800000000 ] - [ -0.0068554900000000, -0.0000679000000000, 0.0086404200000000 ] - [ -0.0068554900000000, 0.0000679000000000, 0.0086404200000000 ] - [ -0.0074081400000000, 0.0000000000000000, 0.0081929900000000 ] - [ -0.0097135200000000, 0.0000000000000000, 0.0001716000000000 ] - [ -0.0079632100000000, 0.0008739600000000, 0.0114019500000000 ] - [ -0.0079632100000000, -0.0008739600000000, 0.0114019500000000 ] - [ 0.0141877100000000, 0.0002803200000000, -0.0029906600000000 ] - [ 0.0141877100000000, -0.0002803200000000, -0.0029906600000000 ] - [ 0.0147826800000000, 0.0000000000000000, -0.0016775800000000 ] - [ -0.0075603300000000, 0.0000281000000000, 0.0119148400000000 ] - [ -0.0075603300000000, -0.0000281000000000, 0.0119148400000000 ] - [ -0.0074967000000000, 0.0000000000000000, 0.0119885300000000 ] - [ 0.0149226200000000, 0.0000000000000000, -0.0010621900000000 ] - [ 0.0149536200000000, -0.0001035900000000, -0.0010011200000000 ] - [ 0.0149536200000000, 0.0001035900000000, -0.0010011200000000 ] - [ -0.0007345600000000, 0.0032643700000000, 0.0029905700000000 ] - [ -0.0007345600000000, -0.0032643700000000, 0.0029905700000000 ] - [ 0.0004422000000000, 0.0000000000000000, 0.0012878400000000 ] - [ 0.0021632200000000, -0.0074429000000000, -0.0025345600000000 ] - [ 0.0021632200000000, 0.0074429000000000, -0.0025345600000000 ] - [ 0.0003348800000000, 0.0000000000000000, 0.0004280700000000 ] - [ 0.0007337500000000, 0.0005125500000000, -0.0026267600000000 ] - [ 0.0007337500000000, -0.0005125500000000, -0.0026267600000000 ] - [ -0.0003786600000000, 0.0000000000000000, -0.0003885800000000 ] - [ -0.0042657600000000, 0.0000000000000000, -0.0121181700000000 ] - [ 0.0000825900000000, -0.0014570600000000, -0.0007103000000000 ] - [ 0.0000825900000000, 0.0014570600000000, -0.0007103000000000 ] - [ -0.0172695400000000, 0.0000000000000000, 0.0875322300000000 ] - [ -0.0010664700000000, 0.0024501900000000, 0.0015155000000000 ] - [ -0.0010664700000000, -0.0024501900000000, 0.0015155000000000 ] - [ 0.0021397700000000, 0.0142029600000000, -0.0034542500000000 ] - [ 0.0021397700000000, -0.0142029600000000, -0.0034542500000000 ] - [ -0.0004317900000000, 0.0000000000000000, 0.0023978800000000 ] - [ -0.0027129400000000, -0.0087512500000000, -0.0063834400000000 ] - [ -0.0027129400000000, 0.0087512500000000, -0.0063834400000000 ] - [ 0.0020401600000000, 0.0000000000000000, -0.0044861700000000 ] - [ 0.0196966900000000, 0.0000000000000000, -0.0203705400000000 ] - [ 0.0023042200000000, -0.0006270300000000, -0.0025754100000000 ] - [ 0.0023042200000000, 0.0006270300000000, -0.0025754100000000 ] - [ 0.0102498500000000, 0.0000000000000000, 0.0081584200000000 ] - [ -0.0000213800000000, -0.0002393100000000, 0.0017749900000000 ] - [ -0.0000213800000000, 0.0002393100000000, 0.0017749900000000 ] - [ -0.0045374100000000, 0.0000000000000000, -0.0113155400000000 ] - [ 0.0004778700000000, 0.0002083900000000, -0.0029504400000000 ] - [ 0.0004778700000000, -0.0002083900000000, -0.0029504400000000 ] - [ -0.0006922500000000, 0.0003509400000000, 0.0000368700000000 ] - [ -0.0006922500000000, -0.0003509400000000, 0.0000368700000000 ] - [ 0.0005524600000000, 0.0000000000000000, 0.0005066100000000 ] - [ 0.0008865100000000, 0.0000000000000000, 0.0005213200000000 ] - [ 0.0005034900000000, -0.0002160000000000, 0.0005501300000000 ] - [ 0.0005034900000000, 0.0002160000000000, 0.0005501300000000 ] - [ -0.0000085200000000, 0.0000000000000000, 0.0007421400000000 ] - [ 0.0000888200000000, 0.0000331900000000, 0.0006277100000000 ] - [ 0.0000888200000000, -0.0000331900000000, 0.0006277100000000 ] - [ -0.0008566000000000, 0.0000000000000000, 0.0002903600000000 ] - [ -0.0009438200000000, 0.0000379700000000, 0.0003287900000000 ] - [ -0.0009438200000000, -0.0000379700000000, 0.0003287900000000 ] - [ 0.0004579500000000, 0.0000272900000000, -0.0006216700000000 ] - [ 0.0004579500000000, -0.0000272900000000, -0.0006216700000000 ] - [ 0.0003872400000000, 0.0000000000000000, -0.0005906300000000 ] - [ 0.0002835800000000, 0.0000402800000000, 0.0003833200000000 ] - [ 0.0002835800000000, -0.0000402800000000, 0.0003833200000000 ] - [ 0.0002650600000000, 0.0000000000000000, 0.0003730000000000 ] - [ 0.0001344800000000, 0.0000000000000000, 0.0019295000000000 ] - [ 0.0000914500000000, -0.0000173700000000, 0.0019585600000000 ] - [ 0.0000914500000000, 0.0000173700000000, 0.0019585600000000 ] - [ 0.0020199500000000, 0.0000000000000000, -0.0044239500000000 ] - [ 0.0019867500000000, -0.0000033300000000, -0.0044282300000000 ] - [ 0.0019867500000000, 0.0000033300000000, -0.0044282300000000 ] - [ 0.0012664000000000, 0.0000328900000000, -0.0015832800000000 ] - [ 0.0012664000000000, -0.0000328900000000, -0.0015832800000000 ] - [ 0.0013395000000000, 0.0000000000000000, -0.0016103600000000 ] - [ 0.0000176500000000, 0.0000227400000000, 0.0002183800000000 ] - [ 0.0000176500000000, -0.0000227400000000, 0.0002183800000000 ] - [ -0.0000239000000000, 0.0000000000000000, 0.0001477800000000 ] - [ 0.0012836400000000, -0.0000389100000000, -0.0025788200000000 ] - [ 0.0012836400000000, 0.0000389100000000, -0.0025788200000000 ] - [ 0.0011019200000000, 0.0000000000000000, -0.0024391400000000 ] - [ 0.0007497700000000, 0.0000000000000000, -0.0012416200000000 ] - [ 0.0005211300000000, -0.0000160600000000, 0.0003385200000000 ] - [ 0.0005211300000000, 0.0000160600000000, 0.0003385200000000 ]- atom: 76 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0002560100000000, -0.0020248500000000, -0.0003747600000000 ] - [ 0.0001525200000000, 0.0000000000000000, 0.0000222000000000 ] - [ -0.0002560100000000, 0.0020248500000000, -0.0003747600000000 ] - [ -0.0087556500000000, 0.0000000000000000, 0.0015119700000000 ] - [ -0.0008660200000000, 0.0014037800000000, 0.0007948400000000 ] - [ -0.0008660200000000, -0.0014037800000000, 0.0007948400000000 ] - [ -0.0014240800000000, 0.0000000000000000, -0.0001446400000000 ] - [ -0.0012165700000000, 0.0001435900000000, -0.0000508800000000 ] - [ -0.0012165700000000, -0.0001435900000000, -0.0000508800000000 ] - [ -0.0011511300000000, -0.0024479200000000, 0.0005340100000000 ] - [ 0.0007917000000000, 0.0000000000000000, 0.0007736000000000 ] - [ -0.0011511300000000, 0.0024479200000000, 0.0005340100000000 ] - [ 0.0054663100000000, 0.0000000000000000, -0.0039675700000000 ] - [ 0.0023679600000000, -0.0047799800000000, -0.0001258400000000 ] - [ 0.0023679600000000, 0.0047799800000000, -0.0001258400000000 ] - [ 0.0157290800000000, 0.0000000000000000, 0.0141021300000000 ] - [ 0.0012454800000000, -0.0020830300000000, -0.0014147600000000 ] - [ 0.0012454800000000, 0.0020830300000000, -0.0014147600000000 ] - [ 0.0041564700000000, 0.0000000000000000, -0.0140519000000000 ] - [ -0.0021668400000000, -0.0001303600000000, -0.0143515600000000 ] - [ -0.0021668400000000, 0.0001303600000000, -0.0143515600000000 ] - [ 0.0192977200000000, 0.0058176900000000, -0.0012318400000000 ] - [ -0.0000463600000000, 0.0000000000000000, 0.0000974700000000 ] - [ 0.0192977200000000, -0.0058176900000000, -0.0012318400000000 ] - [ 0.0058183200000000, 0.0003399500000000, -0.0037897100000000 ] - [ 0.0013891000000000, 0.0000000000000000, 0.0010647600000000 ] - [ 0.0058183200000000, -0.0003399500000000, -0.0037897100000000 ] - [ -0.0090770200000000, -0.0001141000000000, 0.0118657300000000 ] - [ -0.0078776500000000, 0.0000000000000000, 0.0083288200000000 ] - [ -0.0090770200000000, 0.0001141000000000, 0.0118657300000000 ] - [ -0.0029409100000000, 0.0001649000000000, -0.0008348400000000 ] - [ -0.0020352700000000, 0.0000000000000000, -0.0009846100000000 ] - [ -0.0029409100000000, -0.0001649000000000, -0.0008348400000000 ] - [ -0.0020994000000000, -0.0001255100000000, -0.0023239900000000 ] - [ -0.0014852500000000, 0.0000000000000000, -0.0018239000000000 ] - [ -0.0020994000000000, 0.0001255100000000, -0.0023239900000000 ] - [ -0.0063017300000000, -0.0006430800000000, -0.0141814800000000 ] - [ -0.0057644400000000, 0.0000000000000000, -0.0141530500000000 ] - [ -0.0063017300000000, 0.0006430800000000, -0.0141814800000000 ] - [ -0.0036868100000000, 0.0000000000000000, -0.0005897000000000 ] - [ -0.0021254500000000, -0.0001649100000000, -0.0006029100000000 ] - [ -0.0021254500000000, 0.0001649100000000, -0.0006029100000000 ] - [ -0.0005309600000000, 0.0000000000000000, 0.0009504600000000 ] - [ 0.0004247800000000, -0.0002424800000000, 0.0011579500000000 ] - [ 0.0004247800000000, 0.0002424800000000, 0.0011579500000000 ] - [ -0.0129557900000000, 0.0000000000000000, 0.0044790300000000 ] - [ -0.0076622800000000, -0.0008688600000000, 0.0079898000000000 ] - [ -0.0076622800000000, 0.0008688600000000, 0.0079898000000000 ] - [ -0.0093632300000000, 0.0004946600000000, 0.0123118000000000 ] - [ -0.0081467700000000, 0.0000000000000000, 0.0121667800000000 ] - [ -0.0093632300000000, -0.0004946600000000, 0.0123118000000000 ] - [ 0.0129276100000000, 0.0000000000000000, -0.0031412200000000 ] - [ 0.0146525000000000, -0.0008053500000000, -0.0020399300000000 ] - [ 0.0146525000000000, 0.0008053500000000, -0.0020399300000000 ] - [ -0.0059273700000000, 0.0000000000000000, 0.0129005200000000 ] - [ -0.0070713400000000, 0.0002904100000000, 0.0122494400000000 ] - [ -0.0070713400000000, -0.0002904100000000, 0.0122494400000000 ] - [ 0.0161062100000000, 0.0011770700000000, -0.0003057900000000 ] - [ 0.0153843200000000, 0.0000000000000000, -0.0007663900000000 ] - [ 0.0161062100000000, -0.0011770700000000, -0.0003057900000000 ] - [ 0.0233079600000000, 0.0000000000000000, -0.0071037700000000 ] - [ -0.0008133800000000, 0.0006942700000000, -0.0001508300000000 ] - [ -0.0008133800000000, -0.0006942700000000, -0.0001508300000000 ] - [ 0.0019139900000000, 0.0000000000000000, -0.0098378200000000 ] - [ -0.0005277000000000, 0.0003991600000000, 0.0004872200000000 ] - [ -0.0005277000000000, -0.0003991600000000, 0.0004872200000000 ] - [ -0.0068999300000000, 0.0000000000000000, 0.0074255700000000 ] - [ -0.0026971300000000, 0.0005027000000000, 0.0017884200000000 ] - [ -0.0026971300000000, -0.0005027000000000, 0.0017884200000000 ] - [ 0.0008096600000000, 0.0150230600000000, 0.0034432900000000 ] - [ -0.0013168200000000, 0.0000000000000000, -0.0016307600000000 ] - [ 0.0008096600000000, -0.0150230600000000, 0.0034432900000000 ] - [ -0.0029577400000000, 0.0068607900000000, -0.0021490100000000 ] - [ -0.0008844700000000, 0.0000000000000000, 0.0007425100000000 ] - [ -0.0029577400000000, -0.0068607900000000, -0.0021490100000000 ] - [ -0.0948175900000000, 0.0000000000000000, -0.0073521100000000 ] - [ -0.0027449400000000, -0.0065459800000000, 0.0018386800000000 ] - [ -0.0027449400000000, 0.0065459800000000, 0.0018386800000000 ] - [ -0.0017162600000000, 0.0000000000000000, -0.0029840400000000 ] - [ 0.0006269900000000, -0.0005080400000000, -0.0040983300000000 ] - [ 0.0006269900000000, 0.0005080400000000, -0.0040983300000000 ] - [ 0.0059674300000000, -0.0082091500000000, -0.0072585500000000 ] - [ 0.0014767100000000, 0.0000000000000000, -0.0019617700000000 ] - [ 0.0059674300000000, 0.0082091500000000, -0.0072585500000000 ] - [ 0.0018763300000000, -0.0079481400000000, 0.0078718700000000 ] - [ -0.0002547000000000, 0.0000000000000000, 0.0005077200000000 ] - [ 0.0018763300000000, 0.0079481400000000, 0.0078718700000000 ] - [ 0.0011464900000000, 0.0000491700000000, -0.0021091100000000 ] - [ 0.0010882600000000, 0.0000000000000000, -0.0025120700000000 ] - [ 0.0011464900000000, -0.0000491700000000, -0.0021091100000000 ] - [ 0.0175053700000000, 0.0000000000000000, 0.0068908100000000 ] - [ 0.0003569000000000, 0.0007433900000000, 0.0007052700000000 ] - [ 0.0003569000000000, -0.0007433900000000, 0.0007052700000000 ] - [ 0.0020545200000000, -0.0005896900000000, 0.0012381600000000 ] - [ 0.0012142000000000, 0.0000000000000000, 0.0009382900000000 ] - [ 0.0020545200000000, 0.0005896900000000, 0.0012381600000000 ] - [ 0.0008936300000000, 0.0000719600000000, 0.0008594400000000 ] - [ 0.0006971800000000, 0.0000000000000000, 0.0006349800000000 ] - [ 0.0008936300000000, -0.0000719600000000, 0.0008594400000000 ] - [ 0.0004201400000000, 0.0000296700000000, -0.0005116600000000 ] - [ 0.0000089100000000, 0.0000000000000000, -0.0001664000000000 ] - [ 0.0004201400000000, -0.0000296700000000, -0.0005116600000000 ] - [ 0.0018192700000000, 0.0000000000000000, -0.0002886300000000 ] - [ 0.0010888900000000, -0.0000877900000000, -0.0003411700000000 ] - [ 0.0010888900000000, 0.0000877900000000, -0.0003411700000000 ] - [ 0.0011776900000000, 0.0000000000000000, 0.0004662600000000 ] - [ 0.0007271300000000, -0.0000209400000000, 0.0004449600000000 ] - [ 0.0007271300000000, 0.0000209400000000, 0.0004449600000000 ] - [ 0.0009245800000000, 0.0002625200000000, 0.0021457900000000 ] - [ 0.0006129400000000, 0.0000000000000000, 0.0020996500000000 ] - [ 0.0009245800000000, -0.0002625200000000, 0.0021457900000000 ] - [ 0.0024353100000000, 0.0003461600000000, -0.0042039200000000 ] - [ 0.0022663600000000, 0.0000000000000000, -0.0042588700000000 ] - [ 0.0024353100000000, -0.0003461600000000, -0.0042039200000000 ] - [ 0.0034467300000000, 0.0000000000000000, -0.0022078500000000 ] - [ 0.0020612700000000, 0.0002924100000000, -0.0018206600000000 ] - [ 0.0020612700000000, -0.0002924100000000, -0.0018206600000000 ] - [ 0.0014541700000000, 0.0000000000000000, 0.0001548800000000 ] - [ 0.0004528000000000, 0.0002617100000000, 0.0001653900000000 ] - [ 0.0004528000000000, -0.0002617100000000, 0.0001653900000000 ] - [ 0.0019512300000000, 0.0000000000000000, -0.0015176300000000 ] - [ 0.0011872300000000, 0.0002963300000000, -0.0022174900000000 ] - [ 0.0011872300000000, -0.0002963300000000, -0.0022174900000000 ] - [ 0.0024738200000000, -0.0002240700000000, 0.0007249100000000 ] - [ 0.0018335400000000, 0.0000000000000000, 0.0009304300000000 ] - [ 0.0024738200000000, 0.0002240700000000, 0.0007249100000000 ]- atom: 76 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0005180000000000, 0.0020105900000000, 0.0005490600000000 ] - [ -0.0009279300000000, 0.0000000000000000, 0.0001569600000000 ] - [ -0.0005180000000000, -0.0020105900000000, 0.0005490600000000 ] - [ 0.0101348300000000, 0.0000000000000000, -0.0002188900000000 ] - [ 0.0022880500000000, -0.0014087200000000, 0.0004946000000000 ] - [ 0.0022880500000000, 0.0014087200000000, 0.0004946000000000 ] - [ 0.0006320900000000, 0.0000000000000000, 0.0003220900000000 ] - [ 0.0004260200000000, -0.0001453900000000, 0.0002284200000000 ] - [ 0.0004260200000000, 0.0001453900000000, 0.0002284200000000 ] - [ 0.0025787700000000, 0.0024203900000000, 0.0007550000000000 ] - [ 0.0006501400000000, 0.0000000000000000, 0.0005179400000000 ] - [ 0.0025787700000000, -0.0024203900000000, 0.0007550000000000 ] - [ -0.0057440400000000, 0.0000000000000000, 0.0029499300000000 ] - [ -0.0035490100000000, 0.0047760900000000, -0.0018571300000000 ] - [ -0.0035490100000000, -0.0047760900000000, -0.0018571300000000 ] - [ -0.0164614900000000, 0.0000000000000000, -0.0169575100000000 ] - [ -0.0023995300000000, 0.0020981200000000, -0.0009869800000000 ] - [ -0.0023995300000000, -0.0020981200000000, -0.0009869800000000 ] - [ -0.0133527400000000, 0.0000000000000000, -0.0142439000000000 ] - [ -0.0070807000000000, 0.0001286500000000, -0.0139172400000000 ] - [ -0.0070807000000000, -0.0001286500000000, -0.0139172400000000 ] - [ -0.0209069700000000, -0.0058229400000000, 0.0000553800000000 ] - [ -0.0016474300000000, 0.0000000000000000, -0.0012754200000000 ] - [ -0.0209069700000000, 0.0058229400000000, 0.0000553800000000 ] - [ -0.0041071200000000, -0.0003215000000000, 0.0068614100000000 ] - [ 0.0003397700000000, 0.0000000000000000, 0.0020122900000000 ] - [ -0.0041071200000000, 0.0003215000000000, 0.0068614100000000 ] - [ -0.0057879400000000, 0.0001210900000000, 0.0042110700000000 ] - [ -0.0069804200000000, 0.0000000000000000, 0.0077624000000000 ] - [ -0.0057879400000000, -0.0001210900000000, 0.0042110700000000 ] - [ 0.0017298700000000, -0.0001727900000000, -0.0011718200000000 ] - [ 0.0008196300000000, 0.0000000000000000, -0.0010210900000000 ] - [ 0.0017298700000000, 0.0001727900000000, -0.0011718200000000 ] - [ 0.0009312400000000, 0.0001213600000000, -0.0000659600000000 ] - [ 0.0003133900000000, 0.0000000000000000, -0.0005700800000000 ] - [ 0.0009312400000000, -0.0001213600000000, -0.0000659600000000 ] - [ -0.0029434200000000, 0.0006373200000000, -0.0140693600000000 ] - [ -0.0034789700000000, 0.0000000000000000, -0.0140969400000000 ] - [ -0.0029434200000000, -0.0006373200000000, -0.0140693600000000 ] - [ 0.0019901300000000, 0.0000000000000000, -0.0005921800000000 ] - [ 0.0004426600000000, 0.0001611700000000, -0.0005818100000000 ] - [ 0.0004426600000000, -0.0001611700000000, -0.0005818100000000 ] - [ 0.0022571300000000, 0.0000000000000000, 0.0021473400000000 ] - [ 0.0013104400000000, 0.0002391500000000, 0.0019345500000000 ] - [ 0.0013104400000000, -0.0002391500000000, 0.0019345500000000 ] - [ -0.0019503800000000, 0.0000000000000000, 0.0115684600000000 ] - [ -0.0071836100000000, 0.0008596500000000, 0.0080970700000000 ] - [ -0.0071836100000000, -0.0008596500000000, 0.0080970700000000 ] - [ -0.0055595000000000, -0.0004932000000000, 0.0117910600000000 ] - [ -0.0067756100000000, 0.0000000000000000, 0.0119309800000000 ] - [ -0.0055595000000000, 0.0004932000000000, 0.0117910600000000 ] - [ 0.0171648600000000, 0.0000000000000000, 0.0013267100000000 ] - [ 0.0154348200000000, 0.0008153100000000, 0.0002277700000000 ] - [ 0.0154348200000000, -0.0008153100000000, 0.0002277700000000 ] - [ -0.0089823400000000, 0.0000000000000000, 0.0112016300000000 ] - [ -0.0078487800000000, -0.0002880200000000, 0.0118486300000000 ] - [ -0.0078487800000000, 0.0002880200000000, 0.0118486300000000 ] - [ 0.0139855900000000, -0.0011641700000000, -0.0015005100000000 ] - [ 0.0146993500000000, 0.0000000000000000, -0.0010457600000000 ] - [ 0.0139855900000000, 0.0011641700000000, -0.0015005100000000 ] - [ -0.0224200500000000, 0.0000000000000000, 0.0078642000000000 ] - [ 0.0011339400000000, -0.0006919200000000, 0.0010658100000000 ] - [ 0.0011339400000000, 0.0006919200000000, 0.0010658100000000 ] - [ -0.0013695800000000, 0.0000000000000000, 0.0107229000000000 ] - [ 0.0010352800000000, -0.0003991300000000, 0.0004495400000000 ] - [ 0.0010352800000000, 0.0003991300000000, 0.0004495400000000 ] - [ 0.0051514700000000, 0.0000000000000000, -0.0065505000000000 ] - [ 0.0010261200000000, -0.0005007600000000, -0.0009954400000000 ] - [ 0.0010261200000000, 0.0005007600000000, -0.0009954400000000 ] - [ -0.0000763200000000, -0.0149328000000000, -0.0044844300000000 ] - [ 0.0020956400000000, 0.0000000000000000, 0.0005686100000000 ] - [ -0.0000763200000000, 0.0149328000000000, -0.0044844300000000 ] - [ 0.0033708400000000, -0.0068987900000000, 0.0028744700000000 ] - [ 0.0013385500000000, 0.0000000000000000, -0.0000417500000000 ] - [ 0.0033708400000000, 0.0068987900000000, 0.0028744700000000 ] - [ 0.0931985400000000, 0.0000000000000000, 0.0108118500000000 ] - [ 0.0029430100000000, 0.0064773600000000, 0.0021311100000000 ] - [ 0.0029430100000000, -0.0064773600000000, 0.0021311100000000 ] - [ 0.0055904500000000, 0.0000000000000000, -0.0058583700000000 ] - [ 0.0032574800000000, 0.0005083700000000, -0.0047728900000000 ] - [ 0.0032574800000000, -0.0005083700000000, -0.0047728900000000 ] - [ -0.0031616800000000, 0.0082781200000000, 0.0040896500000000 ] - [ 0.0013388100000000, 0.0000000000000000, -0.0012621300000000 ] - [ -0.0031616800000000, -0.0082781200000000, 0.0040896500000000 ] - [ -0.0019458200000000, 0.0080169600000000, -0.0077438700000000 ] - [ 0.0001982800000000, 0.0000000000000000, -0.0003203500000000 ] - [ -0.0019458200000000, -0.0080169600000000, -0.0077438700000000 ] - [ 0.0006369600000000, -0.0000494700000000, -0.0028046100000000 ] - [ 0.0006944800000000, 0.0000000000000000, -0.0024033100000000 ] - [ 0.0006369600000000, 0.0000494700000000, -0.0028046100000000 ] - [ -0.0157680400000000, 0.0000000000000000, -0.0053669300000000 ] - [ 0.0011639000000000, -0.0007418100000000, 0.0007735800000000 ] - [ 0.0011639000000000, 0.0007418100000000, 0.0007735800000000 ] - [ -0.0017185400000000, 0.0005969500000000, -0.0003168000000000 ] - [ -0.0008719900000000, 0.0000000000000000, -0.0000138000000000 ] - [ -0.0017185400000000, -0.0005969500000000, -0.0003168000000000 ] - [ -0.0003752500000000, -0.0000703900000000, 0.0000649300000000 ] - [ -0.0001799200000000, 0.0000000000000000, 0.0002906000000000 ] - [ -0.0003752500000000, 0.0000703900000000, 0.0000649300000000 ] - [ -0.0020838900000000, -0.0000281100000000, 0.0013062900000000 ] - [ -0.0016713000000000, 0.0000000000000000, 0.0009584200000000 ] - [ -0.0020838900000000, 0.0000281100000000, 0.0013062900000000 ] - [ -0.0010301200000000, 0.0000000000000000, -0.0007606300000000 ] - [ -0.0002953500000000, 0.0000909400000000, -0.0007110400000000 ] - [ -0.0002953500000000, -0.0000909400000000, -0.0007110400000000 ] - [ -0.0007189800000000, 0.0000000000000000, 0.0002270900000000 ] - [ -0.0002723600000000, 0.0000240300000000, 0.0002495100000000 ] - [ -0.0002723600000000, -0.0000240300000000, 0.0002495100000000 ] - [ -0.0006902400000000, -0.0002572400000000, 0.0018256200000000 ] - [ -0.0003788800000000, 0.0000000000000000, 0.0018717200000000 ] - [ -0.0006902400000000, 0.0002572400000000, 0.0018256200000000 ] - [ 0.0014488900000000, -0.0003418700000000, -0.0046724900000000 ] - [ 0.0016173800000000, 0.0000000000000000, -0.0046167800000000 ] - [ 0.0014488900000000, 0.0003418700000000, -0.0046724900000000 ] - [ -0.0006239800000000, 0.0000000000000000, -0.0010137400000000 ] - [ 0.0007461600000000, -0.0002889100000000, -0.0013983200000000 ] - [ 0.0007461600000000, 0.0002889100000000, -0.0013983200000000 ] - [ -0.0015052400000000, 0.0000000000000000, 0.0000208900000000 ] - [ -0.0005139000000000, -0.0002587600000000, 0.0000134700000000 ] - [ -0.0005139000000000, 0.0002587600000000, 0.0000134700000000 ] - [ -0.0001722700000000, 0.0000000000000000, -0.0033922800000000 ] - [ 0.0005861900000000, -0.0002939400000000, -0.0027005800000000 ] - [ 0.0005861900000000, 0.0002939400000000, -0.0027005800000000 ] - [ -0.0009247000000000, 0.0002277700000000, 0.0007672400000000 ] - [ -0.0002805500000000, 0.0000000000000000, 0.0005614000000000 ] - [ -0.0009247000000000, -0.0002277700000000, 0.0007672400000000 ]- atom: 76 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013862400000000, 0.0011307700000000, -0.0008641900000000 ] - [ -0.0004002200000000, -0.0020585100000000, 0.0000858800000000 ] - [ 0.0006055700000000, 0.0010613000000000, 0.0010366700000000 ] - [ 0.0006804400000000, 0.0079894500000000, 0.0006536200000000 ] - [ 0.0040420800000000, -0.0034635900000000, 0.0004793200000000 ] - [ -0.0025605300000000, -0.0034472000000000, 0.0008150400000000 ] - [ -0.0003850800000000, 0.0015666800000000, 0.0000891400000000 ] - [ 0.0002993500000000, -0.0007850800000000, 0.0003582800000000 ] - [ -0.0010662400000000, -0.0007876600000000, -0.0001797100000000 ] - [ -0.0011048600000000, 0.0008650300000000, 0.0007637000000000 ] - [ 0.0007099500000000, -0.0016428300000000, 0.0006453000000000 ] - [ 0.0025631300000000, 0.0008064300000000, 0.0005314100000000 ] - [ -0.0002834000000000, 0.0285773500000000, -0.0007617600000000 ] - [ -0.0053833700000000, -0.0105508400000000, -0.0049899800000000 ] - [ 0.0041082200000000, -0.0105933700000000, 0.0029629000000000 ] - [ -0.0005031400000000, 0.0190365400000000, -0.0015585000000000 ] - [ -0.0029140900000000, -0.0073373100000000, 0.0022668300000000 ] - [ 0.0017136300000000, -0.0073772400000000, -0.0046382000000000 ] - [ -0.0047280800000000, 0.0050827000000000, -0.0141371300000000 ] - [ -0.0035326300000000, -0.0023649900000000, -0.0141997900000000 ] - [ -0.0057442700000000, -0.0023866900000000, -0.0140655200000000 ] - [ -0.0048457100000000, 0.0254821300000000, 0.0006866500000000 ] - [ -0.0008347900000000, -0.0195806800000000, -0.0005983400000000 ] - [ 0.0023936000000000, 0.0212482900000000, -0.0018047600000000 ] - [ -0.0027254600000000, 0.0024029200000000, 0.0155274500000000 ] - [ 0.0008560100000000, -0.0051785900000000, 0.0015616100000000 ] - [ 0.0043577500000000, 0.0023030500000000, -0.0123562000000000 ] - [ -0.0025522400000000, 0.0030182800000000, -0.0014800300000000 ] - [ -0.0074154300000000, -0.0061032900000000, 0.0080320300000000 ] - [ -0.0122424400000000, 0.0029844000000000, 0.0174105700000000 ] - [ 0.0012485800000000, 0.0005075900000000, -0.0006308400000000 ] - [ -0.0005842200000000, -0.0010118500000000, -0.0009956200000000 ] - [ -0.0024126500000000, 0.0004967500000000, -0.0013546200000000 ] - [ 0.0002065500000000, 0.0003194500000000, -0.0008891700000000 ] - [ -0.0005693300000000, -0.0006320800000000, -0.0011926700000000 ] - [ -0.0013454700000000, 0.0003110700000000, -0.0014982600000000 ] - [ -0.0042180900000000, 0.0002970600000000, -0.0142484300000000 ] - [ -0.0046128200000000, -0.0006810600000000, -0.0141283100000000 ] - [ -0.0050033300000000, 0.0002772800000000, -0.0140084900000000 ] - [ -0.0008195900000000, 0.0007094300000000, -0.0005946900000000 ] - [ -0.0009924600000000, -0.0003556900000000, -0.0005159100000000 ] - [ -0.0006725600000000, -0.0003638500000000, -0.0006684600000000 ] - [ 0.0008763400000000, 0.0005255400000000, 0.0015539400000000 ] - [ 0.0004980200000000, -0.0002577500000000, 0.0015200800000000 ] - [ 0.0012295000000000, -0.0002654500000000, 0.0015765200000000 ] - [ -0.0073644100000000, 0.0011182100000000, 0.0080811400000000 ] - [ -0.0093090600000000, -0.0005961800000000, 0.0070010900000000 ] - [ -0.0055629500000000, -0.0006208200000000, 0.0090716400000000 ] - [ -0.0062864600000000, -0.0016004600000000, 0.0104876600000000 ] - [ -0.0074527700000000, 0.0034888600000000, 0.0120471400000000 ] - [ -0.0085920400000000, -0.0015527300000000, 0.0136174900000000 ] - [ 0.0150691400000000, -0.0076070900000000, -0.0008703400000000 ] - [ 0.0143941200000000, 0.0038482600000000, 0.0008632400000000 ] - [ 0.0156942800000000, 0.0038295400000000, -0.0026416900000000 ] - [ -0.0074762500000000, -0.0004968600000000, 0.0120386700000000 ] - [ -0.0072315200000000, 0.0002896400000000, 0.0121736300000000 ] - [ -0.0076908800000000, 0.0002969400000000, 0.0119218300000000 ] - [ 0.0152908800000000, -0.0004366300000000, -0.0007502900000000 ] - [ 0.0150448100000000, 0.0011722000000000, -0.0009040800000000 ] - [ 0.0147773500000000, -0.0004021700000000, -0.0010706700000000 ] - [ 0.0000196300000000, -0.0055557200000000, 0.0005004000000000 ] - [ 0.0020699100000000, 0.0012437500000000, 0.0004714400000000 ] - [ -0.0017047100000000, 0.0012600400000000, 0.0004554200000000 ] - [ 0.0002341600000000, -0.0006841300000000, 0.0006049100000000 ] - [ 0.0012009800000000, 0.0011124900000000, -0.0016233600000000 ] - [ -0.0006663600000000, 0.0011220900000000, 0.0025336000000000 ] - [ -0.0008049200000000, -0.0034213100000000, 0.0003007100000000 ] - [ -0.0013621300000000, 0.0014059400000000, 0.0023243800000000 ] - [ -0.0002865500000000, 0.0014162300000000, -0.0015282300000000 ] - [ 0.0181564600000000, 0.0145668200000000, 0.0124671200000000 ] - [ 0.0004123900000000, 0.0095234000000000, -0.0005157500000000 ] - [ -0.0170986100000000, 0.0145423600000000, -0.0133288000000000 ] - [ 0.0079270500000000, 0.0110885400000000, -0.0130518800000000 ] - [ 0.0002387600000000, 0.0070378200000000, 0.0003381400000000 ] - [ -0.0073502000000000, 0.0110921800000000, 0.0135768100000000 ] - [ 0.0008356300000000, -0.1897556200000000, 0.0018430000000000 ] - [ 0.0066881500000000, 0.0270219100000000, 0.0013958700000000 ] - [ -0.0063398600000000, 0.0267313600000000, 0.0025672600000000 ] - [ 0.0019807100000000, -0.0060771300000000, -0.0043705100000000 ] - [ 0.0020299700000000, 0.0034889400000000, -0.0061048000000000 ] - [ 0.0018653900000000, 0.0034962100000000, -0.0027791000000000 ] - [ -0.0171404700000000, 0.0056643000000000, 0.0145980000000000 ] - [ 0.0013873800000000, 0.0023615500000000, -0.0015925500000000 ] - [ 0.0196210100000000, 0.0056756100000000, -0.0174836400000000 ] - [ -0.0091672300000000, 0.0053468900000000, -0.0156951800000000 ] - [ -0.0000362500000000, 0.0024997400000000, 0.0000740700000000 ] - [ 0.0089570200000000, 0.0053617300000000, 0.0156378900000000 ] - [ -0.0008453600000000, -0.0005910200000000, -0.0046179700000000 ] - [ 0.0008828300000000, 0.0011013300000000, -0.0024603600000000 ] - [ 0.0026155200000000, -0.0005818700000000, -0.0002992800000000 ] - [ 0.0005825400000000, -0.0007326400000000, 0.0006655500000000 ] - [ 0.0042278100000000, 0.0013430200000000, 0.0023907300000000 ] - [ -0.0026467900000000, 0.0013502000000000, -0.0008866500000000 ] - [ -0.0006766000000000, -0.0005956700000000, 0.0002933800000000 ] - [ 0.0001561800000000, 0.0012289500000000, 0.0004556600000000 ] - [ 0.0009938200000000, -0.0005873900000000, 0.0006202600000000 ] - [ -0.0000735000000000, -0.0001768200000000, 0.0003964600000000 ] - [ 0.0002532500000000, 0.0003719800000000, 0.0004608600000000 ] - [ 0.0005776600000000, -0.0001729700000000, 0.0005248900000000 ] - [ -0.0013697400000000, -0.0001574400000000, 0.0008132500000000 ] - [ -0.0008425900000000, 0.0003106800000000, 0.0004037000000000 ] - [ -0.0003183700000000, -0.0001545900000000, -0.0000048200000000 ] - [ 0.0003896700000000, -0.0010297400000000, -0.0005300800000000 ] - [ 0.0001377900000000, 0.0005069500000000, -0.0005284700000000 ] - [ 0.0006416700000000, 0.0005123800000000, -0.0005283000000000 ] - [ 0.0002196700000000, -0.0006363600000000, 0.0003462500000000 ] - [ 0.0002618100000000, 0.0003193200000000, 0.0003344500000000 ] - [ 0.0001860200000000, 0.0003244800000000, 0.0003584100000000 ] - [ -0.0001500600000000, -0.0002464700000000, 0.0018897300000000 ] - [ 0.0001113000000000, 0.0004882500000000, 0.0019839100000000 ] - [ 0.0003695600000000, -0.0002378400000000, 0.0020776900000000 ] - [ 0.0017930500000000, -0.0002309200000000, -0.0044720400000000 ] - [ 0.0019385600000000, 0.0004585800000000, -0.0044398900000000 ] - [ 0.0020826200000000, -0.0002201800000000, -0.0044074400000000 ] - [ 0.0013848400000000, -0.0003698200000000, -0.0016024600000000 ] - [ 0.0016574700000000, 0.0001620800000000, -0.0016643800000000 ] - [ 0.0011429100000000, 0.0001695800000000, -0.0015522900000000 ] - [ -0.0000433700000000, -0.0003751700000000, 0.0000889200000000 ] - [ 0.0002002700000000, 0.0001909200000000, 0.0000379700000000 ] - [ -0.0002673400000000, 0.0001975700000000, 0.0001397800000000 ] - [ 0.0008759700000000, -0.0004978200000000, -0.0024694900000000 ] - [ 0.0012449200000000, 0.0002371300000000, -0.0022336400000000 ] - [ 0.0005276800000000, 0.0002468800000000, -0.0026850400000000 ] - [ -0.0015942100000000, -0.0004914000000000, 0.0004951400000000 ] - [ 0.0007563300000000, 0.0009793100000000, 0.0007410400000000 ] - [ 0.0030946600000000, -0.0004840200000000, 0.0009855600000000 ]- atom: 76 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0004568200000000, 0.0000300300000000, -0.0020088000000000 ] - [ -0.0000103600000000, 0.0000000000000000, -0.0003719300000000 ] - [ 0.0004568200000000, -0.0000300300000000, -0.0020088000000000 ] - [ 0.0019953300000000, 0.0000000000000000, 0.0026455800000000 ] - [ 0.0008160100000000, -0.0002365400000000, 0.0010305600000000 ] - [ 0.0008160100000000, 0.0002365400000000, 0.0010305600000000 ] - [ -0.0009529500000000, 0.0000000000000000, -0.0001864100000000 ] - [ -0.0007955600000000, 0.0000773700000000, -0.0000368000000000 ] - [ -0.0007955600000000, -0.0000773700000000, -0.0000368000000000 ] - [ 0.0010559100000000, 0.0002431600000000, 0.0019547200000000 ] - [ 0.0009331900000000, 0.0000000000000000, 0.0009591900000000 ] - [ 0.0010559100000000, -0.0002431600000000, 0.0019547200000000 ] - [ -0.0109463900000000, 0.0000000000000000, 0.0120246800000000 ] - [ -0.0007667900000000, -0.0033336000000000, -0.0006522200000000 ] - [ -0.0007667900000000, 0.0033336000000000, -0.0006522200000000 ] - [ 0.0053518100000000, 0.0000000000000000, -0.0136878000000000 ] - [ 0.0005221400000000, 0.0042806800000000, 0.0002423000000000 ] - [ 0.0005221400000000, -0.0042806800000000, 0.0002423000000000 ] - [ -0.0025894200000000, 0.0000000000000000, -0.0231598900000000 ] - [ -0.0042821300000000, 0.0003218800000000, -0.0155050100000000 ] - [ -0.0042821300000000, -0.0003218800000000, -0.0155050100000000 ] - [ -0.0037694600000000, 0.0012605400000000, 0.0180133500000000 ] - [ -0.0004476200000000, 0.0000000000000000, 0.0004532800000000 ] - [ -0.0037694600000000, -0.0012605400000000, 0.0180133500000000 ] - [ -0.0014966800000000, 0.0032739100000000, -0.0023825200000000 ] - [ 0.0000353300000000, 0.0000000000000000, 0.0013719300000000 ] - [ -0.0014966800000000, -0.0032739100000000, -0.0023825200000000 ] - [ -0.0065860000000000, -0.0003321500000000, 0.0047878900000000 ] - [ -0.0076606100000000, 0.0000000000000000, 0.0075522500000000 ] - [ -0.0065860000000000, 0.0003321500000000, 0.0047878900000000 ] - [ -0.0007826600000000, -0.0000728000000000, -0.0009964700000000 ] - [ -0.0008844500000000, 0.0000000000000000, -0.0011362600000000 ] - [ -0.0007826600000000, 0.0000728000000000, -0.0009964700000000 ] - [ -0.0007086500000000, -0.0000466100000000, -0.0012144300000000 ] - [ -0.0006645300000000, 0.0000000000000000, -0.0011838900000000 ] - [ -0.0007086500000000, 0.0000466100000000, -0.0012144300000000 ] - [ -0.0050463700000000, -0.0003388600000000, -0.0142207400000000 ] - [ -0.0049519500000000, 0.0000000000000000, -0.0141611500000000 ] - [ -0.0050463700000000, 0.0003388600000000, -0.0142207400000000 ] - [ -0.0010187500000000, 0.0000000000000000, -0.0001579100000000 ] - [ -0.0008820600000000, -0.0000418200000000, -0.0005686400000000 ] - [ -0.0008820600000000, 0.0000418200000000, -0.0005686400000000 ] - [ 0.0013001300000000, 0.0000000000000000, 0.0008878200000000 ] - [ 0.0010570300000000, -0.0000363300000000, 0.0013405700000000 ] - [ 0.0010570300000000, 0.0000363300000000, 0.0013405700000000 ] - [ -0.0107423300000000, 0.0000000000000000, 0.0055602000000000 ] - [ -0.0075429000000000, -0.0004260700000000, 0.0079711900000000 ] - [ -0.0075429000000000, 0.0004260700000000, 0.0079711900000000 ] - [ -0.0076075800000000, -0.0003347600000000, 0.0140193200000000 ] - [ -0.0073951600000000, 0.0000000000000000, 0.0125167800000000 ] - [ -0.0076075800000000, 0.0003347600000000, 0.0140193200000000 ] - [ 0.0151583300000000, 0.0000000000000000, 0.0003957800000000 ] - [ 0.0152371800000000, 0.0002789600000000, -0.0002452500000000 ] - [ 0.0152371800000000, -0.0002789600000000, -0.0002452500000000 ] - [ -0.0068189600000000, 0.0000000000000000, 0.0129072700000000 ] - [ -0.0073975500000000, 0.0001578600000000, 0.0122094200000000 ] - [ -0.0073975500000000, -0.0001578600000000, 0.0122094200000000 ] - [ 0.0154580500000000, 0.0006761700000000, -0.0007273700000000 ] - [ 0.0151487200000000, 0.0000000000000000, -0.0008874300000000 ] - [ 0.0154580500000000, -0.0006761700000000, -0.0007273700000000 ] - [ -0.0095901100000000, 0.0000000000000000, -0.0059398000000000 ] - [ -0.0004735000000000, -0.0000084400000000, -0.0013988600000000 ] - [ -0.0004735000000000, 0.0000084400000000, -0.0013988600000000 ] - [ -0.0041895500000000, 0.0000000000000000, 0.0175603400000000 ] - [ -0.0002428300000000, -0.0004470100000000, 0.0014553200000000 ] - [ -0.0002428300000000, 0.0004470100000000, 0.0014553200000000 ] - [ -0.0002846800000000, 0.0000000000000000, 0.0136558700000000 ] - [ -0.0014986400000000, 0.0002630500000000, 0.0014638100000000 ] - [ -0.0014986400000000, -0.0002630500000000, 0.0014638100000000 ] - [ 0.0060918800000000, 0.0105183200000000, -0.0004951700000000 ] - [ 0.0003462100000000, 0.0000000000000000, -0.0009413000000000 ] - [ 0.0060918800000000, -0.0105183200000000, -0.0004951700000000 ] - [ -0.0024350600000000, -0.0146939500000000, 0.0056909900000000 ] - [ 0.0009605800000000, 0.0000000000000000, -0.0000365500000000 ] - [ -0.0024350600000000, 0.0146939500000000, 0.0056909900000000 ] - [ 0.0045715700000000, 0.0000000000000000, -0.0742446900000000 ] - [ 0.0003742100000000, 0.0014907600000000, 0.0013946700000000 ] - [ 0.0003742100000000, -0.0014907600000000, 0.0013946700000000 ] - [ 0.0038930600000000, 0.0000000000000000, 0.0043341600000000 ] - [ 0.0019566100000000, -0.0011967300000000, -0.0038079500000000 ] - [ 0.0019566100000000, 0.0011967300000000, -0.0038079500000000 ] - [ -0.0028798200000000, 0.0077533600000000, -0.0005024300000000 ] - [ 0.0014850200000000, 0.0000000000000000, -0.0016000900000000 ] - [ -0.0028798200000000, -0.0077533600000000, -0.0005024300000000 ] - [ 0.0020087900000000, -0.0039908900000000, -0.0002545700000000 ] - [ 0.0000569700000000, 0.0000000000000000, -0.0005631700000000 ] - [ 0.0020087900000000, 0.0039908900000000, -0.0002545700000000 ] - [ 0.0018220100000000, -0.0000868800000000, -0.0009134300000000 ] - [ 0.0011932400000000, 0.0000000000000000, -0.0020634200000000 ] - [ 0.0018220100000000, 0.0000868800000000, -0.0009134300000000 ] - [ 0.0136755500000000, 0.0000000000000000, 0.0065079200000000 ] - [ 0.0011236400000000, 0.0003660500000000, 0.0009111700000000 ] - [ 0.0011236400000000, -0.0003660500000000, 0.0009111700000000 ] - [ 0.0002248100000000, 0.0000960500000000, 0.0004409000000000 ] - [ 0.0001156900000000, 0.0000000000000000, 0.0004876100000000 ] - [ 0.0002248100000000, -0.0000960500000000, 0.0004409000000000 ] - [ 0.0005277900000000, 0.0000420300000000, 0.0005127100000000 ] - [ 0.0004317100000000, 0.0000000000000000, 0.0004486100000000 ] - [ 0.0005277900000000, -0.0000420300000000, 0.0005127100000000 ] - [ -0.0005756300000000, 0.0000214000000000, 0.0002723300000000 ] - [ -0.0006048500000000, 0.0000000000000000, 0.0002990200000000 ] - [ -0.0005756300000000, -0.0000214000000000, 0.0002723300000000 ] - [ 0.0004434000000000, 0.0000000000000000, -0.0004869300000000 ] - [ 0.0004454300000000, 0.0000504100000000, -0.0004883500000000 ] - [ 0.0004454300000000, -0.0000504100000000, -0.0004883500000000 ] - [ 0.0002811200000000, 0.0000000000000000, 0.0004137000000000 ] - [ 0.0002418800000000, 0.0000175400000000, 0.0003727000000000 ] - [ 0.0002418800000000, -0.0000175400000000, 0.0003727000000000 ] - [ 0.0001561600000000, 0.0000554000000000, 0.0019945300000000 ] - [ 0.0001561300000000, 0.0000000000000000, 0.0020230600000000 ] - [ 0.0001561600000000, -0.0000554000000000, 0.0019945300000000 ] - [ 0.0019179900000000, 0.0000798500000000, -0.0043256400000000 ] - [ 0.0019396500000000, 0.0000000000000000, -0.0043701900000000 ] - [ 0.0019179900000000, -0.0000798500000000, -0.0043256400000000 ] - [ 0.0020180600000000, 0.0000000000000000, -0.0021118200000000 ] - [ 0.0014198400000000, -0.0000104500000000, -0.0017933600000000 ] - [ 0.0014198400000000, 0.0000104500000000, -0.0017933600000000 ] - [ -0.0005209200000000, 0.0000000000000000, 0.0001344300000000 ] - [ -0.0001377600000000, 0.0000149600000000, 0.0001443900000000 ] - [ -0.0001377600000000, -0.0000149600000000, 0.0001443900000000 ] - [ 0.0004136600000000, 0.0000000000000000, -0.0016836900000000 ] - [ 0.0007123200000000, 0.0000442400000000, -0.0023720700000000 ] - [ 0.0007123200000000, -0.0000442400000000, -0.0023720700000000 ] - [ 0.0009051200000000, 0.0000048200000000, 0.0011340600000000 ] - [ 0.0011210900000000, 0.0000000000000000, 0.0009412100000000 ] - [ 0.0009051200000000, -0.0000048200000000, 0.0011340600000000 ]- atom: 76 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0012508500000000, -0.0000592200000000, 0.0021967500000000 ] - [ -0.0007700500000000, 0.0000000000000000, 0.0005542700000000 ] - [ -0.0012508500000000, 0.0000592200000000, 0.0021967500000000 ] - [ -0.0006246000000000, 0.0000000000000000, -0.0013500300000000 ] - [ 0.0006039300000000, 0.0002435200000000, 0.0002607300000000 ] - [ 0.0006039300000000, -0.0002435200000000, 0.0002607300000000 ] - [ 0.0001683200000000, 0.0000000000000000, 0.0003648900000000 ] - [ 0.0000087400000000, -0.0000780900000000, 0.0002148100000000 ] - [ 0.0000087400000000, 0.0000780900000000, 0.0002148100000000 ] - [ 0.0003699000000000, -0.0002542700000000, -0.0006677900000000 ] - [ 0.0005023900000000, 0.0000000000000000, 0.0003296600000000 ] - [ 0.0003699000000000, 0.0002542700000000, -0.0006677900000000 ] - [ 0.0102721700000000, 0.0000000000000000, -0.0138266000000000 ] - [ -0.0004065500000000, 0.0033236400000000, -0.0013356300000000 ] - [ -0.0004065500000000, -0.0033236400000000, -0.0013356300000000 ] - [ -0.0058974300000000, 0.0000000000000000, 0.0107287100000000 ] - [ -0.0016777600000000, -0.0043100100000000, -0.0026569500000000 ] - [ -0.0016777600000000, 0.0043100100000000, -0.0026569500000000 ] - [ -0.0065358900000000, 0.0000000000000000, -0.0051034000000000 ] - [ -0.0049578300000000, -0.0003320300000000, -0.0127561300000000 ] - [ -0.0049578300000000, 0.0003320300000000, -0.0127561300000000 ] - [ 0.0021633900000000, -0.0013364500000000, -0.0192714500000000 ] - [ -0.0012441700000000, 0.0000000000000000, -0.0016373300000000 ] - [ 0.0021633900000000, 0.0013364500000000, -0.0192714500000000 ] - [ 0.0032698500000000, -0.0033023700000000, 0.0054267700000000 ] - [ 0.0017069500000000, 0.0000000000000000, 0.0017053100000000 ] - [ 0.0032698500000000, 0.0033023700000000, 0.0054267700000000 ] - [ -0.0082747300000000, 0.0003257200000000, 0.0113233200000000 ] - [ -0.0071928200000000, 0.0000000000000000, 0.0085464400000000 ] - [ -0.0082747300000000, -0.0003257200000000, 0.0113233200000000 ] - [ -0.0004324400000000, 0.0000733600000000, -0.0010037700000000 ] - [ -0.0003294700000000, 0.0000000000000000, -0.0008682500000000 ] - [ -0.0004324400000000, -0.0000733600000000, -0.0010037700000000 ] - [ -0.0004649200000000, 0.0000462800000000, -0.0011840000000000 ] - [ -0.0005112400000000, 0.0000000000000000, -0.0012117800000000 ] - [ -0.0004649200000000, -0.0000462800000000, -0.0011840000000000 ] - [ -0.0042002900000000, 0.0003358900000000, -0.0140306000000000 ] - [ -0.0042903700000000, 0.0000000000000000, -0.0140915500000000 ] - [ -0.0042002900000000, -0.0003358900000000, -0.0140306000000000 ] - [ -0.0006731600000000, 0.0000000000000000, -0.0010294900000000 ] - [ -0.0008027200000000, 0.0000412200000000, -0.0006168700000000 ] - [ -0.0008027200000000, -0.0000412200000000, -0.0006168700000000 ] - [ 0.0004226100000000, 0.0000000000000000, 0.0021980900000000 ] - [ 0.0006740700000000, 0.0000341400000000, 0.0017480200000000 ] - [ 0.0006740700000000, -0.0000341400000000, 0.0017480200000000 ] - [ -0.0041396700000000, 0.0000000000000000, 0.0105132300000000 ] - [ -0.0073092700000000, 0.0004209800000000, 0.0081157600000000 ] - [ -0.0073092700000000, -0.0004209800000000, 0.0081157600000000 ] - [ -0.0073275800000000, 0.0003489300000000, 0.0100748200000000 ] - [ -0.0075319500000000, 0.0000000000000000, 0.0115787100000000 ] - [ -0.0073275800000000, -0.0003489300000000, 0.0100748200000000 ] - [ 0.0149022100000000, 0.0000000000000000, -0.0022474800000000 ] - [ 0.0148462300000000, -0.0002701900000000, -0.0015781300000000 ] - [ 0.0148462300000000, 0.0002701900000000, -0.0015781300000000 ] - [ -0.0080943100000000, 0.0000000000000000, 0.0111945200000000 ] - [ -0.0075212700000000, -0.0001569800000000, 0.0118883500000000 ] - [ -0.0075212700000000, 0.0001569800000000, 0.0118883500000000 ] - [ 0.0146345300000000, -0.0006695600000000, -0.0010816500000000 ] - [ 0.0149374900000000, 0.0000000000000000, -0.0009241500000000 ] - [ 0.0146345300000000, 0.0006695600000000, -0.0010816500000000 ] - [ 0.0099693200000000, 0.0000000000000000, 0.0069628700000000 ] - [ 0.0008031700000000, 0.0000137300000000, 0.0023255000000000 ] - [ 0.0008031700000000, -0.0000137300000000, 0.0023255000000000 ] - [ 0.0047682200000000, 0.0000000000000000, -0.0169171100000000 ] - [ 0.0007526100000000, 0.0004522600000000, -0.0005276700000000 ] - [ 0.0007526100000000, -0.0004522600000000, -0.0005276700000000 ] - [ -0.0013864700000000, 0.0000000000000000, -0.0126727400000000 ] - [ -0.0001718200000000, -0.0002595900000000, -0.0006749400000000 ] - [ -0.0001718200000000, 0.0002595900000000, -0.0006749400000000 ] - [ -0.0053074900000000, -0.0104830500000000, -0.0006221300000000 ] - [ 0.0004313300000000, 0.0000000000000000, -0.0001229200000000 ] - [ -0.0053074900000000, 0.0104830500000000, -0.0006221300000000 ] - [ 0.0029056200000000, 0.0148639400000000, -0.0050233000000000 ] - [ -0.0005200800000000, 0.0000000000000000, 0.0007424700000000 ] - [ 0.0029056200000000, -0.0148639400000000, -0.0050233000000000 ] - [ -0.0057523300000000, 0.0000000000000000, 0.0789834600000000 ] - [ -0.0001825900000000, -0.0015980700000000, 0.0025864800000000 ] - [ -0.0001825900000000, 0.0015980700000000, 0.0025864800000000 ] - [ -0.0000773000000000, 0.0000000000000000, -0.0133624700000000 ] - [ 0.0019201000000000, 0.0012028900000000, -0.0050648600000000 ] - [ 0.0019201000000000, -0.0012028900000000, -0.0050648600000000 ] - [ 0.0056769300000000, -0.0077203000000000, -0.0027428800000000 ] - [ 0.0013301400000000, 0.0000000000000000, -0.0016268300000000 ] - [ 0.0056769300000000, 0.0077203000000000, -0.0027428800000000 ] - [ -0.0020675300000000, 0.0039848100000000, 0.0004985200000000 ] - [ -0.0001168600000000, 0.0000000000000000, 0.0007563900000000 ] - [ -0.0020675300000000, -0.0039848100000000, 0.0004985200000000 ] - [ -0.0000495000000000, 0.0000894700000000, -0.0040057700000000 ] - [ 0.0005849600000000, 0.0000000000000000, -0.0028558900000000 ] - [ -0.0000495000000000, -0.0000894700000000, -0.0040057700000000 ] - [ -0.0120466200000000, 0.0000000000000000, -0.0049348700000000 ] - [ 0.0004020800000000, -0.0003642500000000, 0.0005690600000000 ] - [ 0.0004020800000000, 0.0003642500000000, 0.0005690600000000 ] - [ 0.0001213300000000, -0.0000986200000000, 0.0004840800000000 ] - [ 0.0002258600000000, 0.0000000000000000, 0.0004360400000000 ] - [ 0.0001213300000000, 0.0000986200000000, 0.0004840800000000 ] - [ -0.0000107400000000, -0.0000413600000000, 0.0004152000000000 ] - [ 0.0000846700000000, 0.0000000000000000, 0.0004781000000000 ] - [ -0.0000107400000000, 0.0000413600000000, 0.0004152000000000 ] - [ -0.0010869600000000, -0.0000206700000000, 0.0005191100000000 ] - [ -0.0010580500000000, 0.0000000000000000, 0.0004923900000000 ] - [ -0.0010869600000000, 0.0000206700000000, 0.0005191100000000 ] - [ 0.0003536800000000, 0.0000000000000000, -0.0005657300000000 ] - [ 0.0003485800000000, -0.0000505900000000, -0.0005646200000000 ] - [ 0.0003485800000000, 0.0000505900000000, -0.0005646200000000 ] - [ 0.0001782200000000, 0.0000000000000000, 0.0002820600000000 ] - [ 0.0002147600000000, -0.0000172900000000, 0.0003222600000000 ] - [ 0.0002147600000000, 0.0000172900000000, 0.0003222600000000 ] - [ 0.0000790000000000, -0.0000535500000000, 0.0019766100000000 ] - [ 0.0000779600000000, 0.0000000000000000, 0.0019477900000000 ] - [ 0.0000790000000000, 0.0000535500000000, 0.0019766100000000 ] - [ 0.0019683500000000, -0.0000771100000000, -0.0045498400000000 ] - [ 0.0019451800000000, 0.0000000000000000, -0.0045053100000000 ] - [ 0.0019683500000000, 0.0000771100000000, -0.0045498400000000 ] - [ 0.0007936900000000, 0.0000000000000000, -0.0011094600000000 ] - [ 0.0013889600000000, 0.0000119200000000, -0.0014274200000000 ] - [ 0.0013889600000000, -0.0000119200000000, -0.0014274200000000 ] - [ 0.0004653700000000, 0.0000000000000000, 0.0000481600000000 ] - [ 0.0000786700000000, -0.0000135900000000, 0.0000360700000000 ] - [ 0.0000786700000000, 0.0000135900000000, 0.0000360700000000 ] - [ 0.0013755200000000, 0.0000000000000000, -0.0032274600000000 ] - [ 0.0010690400000000, -0.0000403200000000, -0.0025438400000000 ] - [ 0.0010690400000000, 0.0000403200000000, -0.0025438400000000 ] - [ 0.0006379900000000, -0.0000044600000000, 0.0003481300000000 ] - [ 0.0004265800000000, 0.0000000000000000, 0.0005471100000000 ] - [ 0.0006379900000000, 0.0000044600000000, 0.0003481300000000 ]- atom: 79 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0012562200000000, -0.0021770900000000, 0.0011490200000000 ] - [ -0.0002477000000000, 0.0000000000000000, 0.0001710700000000 ] - [ -0.0012562200000000, 0.0021770900000000, 0.0011490200000000 ] - [ -0.0004036900000000, 0.0000000000000000, 0.0031174600000000 ] - [ 0.0001891200000000, 0.0005135000000000, 0.0012068400000000 ] - [ 0.0001891200000000, -0.0005135000000000, 0.0012068400000000 ] - [ -0.0038737200000000, 0.0000000000000000, -0.0023354900000000 ] - [ -0.0014892600000000, 0.0007127200000000, -0.0003761100000000 ] - [ -0.0014892600000000, -0.0007127200000000, -0.0003761100000000 ] - [ -0.0008375900000000, -0.0016816900000000, -0.0000393100000000 ] - [ 0.0005565100000000, 0.0000000000000000, 0.0005750100000000 ] - [ -0.0008375900000000, 0.0016816900000000, -0.0000393100000000 ] - [ 0.0026088800000000, 0.0000000000000000, -0.0042443700000000 ] - [ 0.0004031000000000, -0.0011354200000000, -0.0013521400000000 ] - [ 0.0004031000000000, 0.0011354200000000, -0.0013521400000000 ] - [ 0.0182998100000000, 0.0000000000000000, -0.0164485300000000 ] - [ 0.0010455900000000, -0.0040444600000000, 0.0004687800000000 ] - [ 0.0010455900000000, 0.0040444600000000, 0.0004687800000000 ] - [ 0.0120935300000000, 0.0000000000000000, -0.0088914500000000 ] - [ -0.0026541400000000, -0.0016326900000000, -0.0152579800000000 ] - [ -0.0026541400000000, 0.0016326900000000, -0.0152579800000000 ] - [ 0.0072289200000000, -0.0011072200000000, 0.0018092900000000 ] - [ 0.0005989100000000, 0.0000000000000000, -0.0001748000000000 ] - [ 0.0072289200000000, 0.0011072200000000, 0.0018092900000000 ] - [ 0.0195987300000000, 0.0072712300000000, 0.0036140400000000 ] - [ 0.0006866900000000, 0.0000000000000000, 0.0011586400000000 ] - [ 0.0195987300000000, -0.0072712300000000, 0.0036140400000000 ] - [ -0.0035866800000000, -0.0004685600000000, 0.0055719200000000 ] - [ -0.0072632000000000, 0.0000000000000000, 0.0076518900000000 ] - [ -0.0035866800000000, 0.0004685600000000, 0.0055719200000000 ] - [ -0.0015442300000000, -0.0000210200000000, -0.0011270000000000 ] - [ -0.0012486400000000, 0.0000000000000000, -0.0011789100000000 ] - [ -0.0015442300000000, 0.0000210200000000, -0.0011270000000000 ] - [ -0.0016201000000000, -0.0000246100000000, -0.0011626400000000 ] - [ -0.0011742900000000, 0.0000000000000000, -0.0012741700000000 ] - [ -0.0016201000000000, 0.0000246100000000, -0.0011626400000000 ] - [ -0.0058250500000000, -0.0002189100000000, -0.0142205100000000 ] - [ -0.0054407500000000, 0.0000000000000000, -0.0141260400000000 ] - [ -0.0058250500000000, 0.0002189100000000, -0.0142205100000000 ] - [ -0.0024335900000000, 0.0000000000000000, -0.0007585000000000 ] - [ -0.0017269000000000, -0.0000937000000000, -0.0006073500000000 ] - [ -0.0017269000000000, 0.0000937000000000, -0.0006073500000000 ] - [ -0.0007165300000000, 0.0000000000000000, 0.0011905800000000 ] - [ 0.0003135500000000, -0.0001564900000000, 0.0013960500000000 ] - [ 0.0003135500000000, 0.0001564900000000, 0.0013960500000000 ] - [ -0.0095355500000000, 0.0000000000000000, 0.0074082600000000 ] - [ -0.0077288800000000, -0.0003370500000000, 0.0079607600000000 ] - [ -0.0077288800000000, 0.0003370500000000, 0.0079607600000000 ] - [ -0.0113498400000000, 0.0070212900000000, 0.0087143500000000 ] - [ -0.0083538500000000, 0.0000000000000000, 0.0130782000000000 ] - [ -0.0113498400000000, -0.0070212900000000, 0.0087143500000000 ] - [ 0.0093020600000000, 0.0000000000000000, -0.0008869200000000 ] - [ 0.0136513500000000, -0.0000592700000000, -0.0009162800000000 ] - [ 0.0136513500000000, 0.0000592700000000, -0.0009162800000000 ] - [ -0.0065572400000000, 0.0000000000000000, 0.0121403100000000 ] - [ -0.0070724100000000, 0.0000923600000000, 0.0121017600000000 ] - [ -0.0070724100000000, -0.0000923600000000, 0.0121017600000000 ] - [ 0.0156723600000000, 0.0003885300000000, -0.0005683500000000 ] - [ 0.0153187400000000, 0.0000000000000000, -0.0007659200000000 ] - [ 0.0156723600000000, -0.0003885300000000, -0.0005683500000000 ] - [ 0.0082936200000000, 0.0000000000000000, 0.0175861800000000 ] - [ -0.0000801500000000, 0.0006666100000000, 0.0004728900000000 ] - [ -0.0000801500000000, -0.0006666100000000, 0.0004728900000000 ] - [ 0.0203267800000000, 0.0000000000000000, -0.0049856400000000 ] - [ -0.0003421900000000, 0.0005210500000000, -0.0000391800000000 ] - [ -0.0003421900000000, -0.0005210500000000, -0.0000391800000000 ] - [ 0.0021493500000000, 0.0000000000000000, -0.0013858000000000 ] - [ -0.0018536500000000, 0.0003267900000000, 0.0009871800000000 ] - [ -0.0018536500000000, -0.0003267900000000, 0.0009871800000000 ] - [ -0.0012089500000000, 0.0017372600000000, -0.0006578500000000 ] - [ -0.0002424700000000, 0.0000000000000000, -0.0007729000000000 ] - [ -0.0012089500000000, -0.0017372600000000, -0.0006578500000000 ] - [ -0.0002252300000000, 0.0132451600000000, 0.0050202400000000 ] - [ -0.0012133600000000, 0.0000000000000000, 0.0000333400000000 ] - [ -0.0002252300000000, -0.0132451600000000, 0.0050202400000000 ] - [ -0.0035550400000000, 0.0000000000000000, 0.0034608200000000 ] - [ -0.0011999400000000, -0.0000738800000000, 0.0018082500000000 ] - [ -0.0011999400000000, 0.0000738800000000, 0.0018082500000000 ] - [ -0.0917266700000000, 0.0000000000000000, -0.0065666000000000 ] - [ -0.0008284100000000, -0.0072203700000000, -0.0051626500000000 ] - [ -0.0008284100000000, 0.0072203700000000, -0.0051626500000000 ] - [ 0.0005920300000000, 0.0001505000000000, -0.0017024700000000 ] - [ 0.0009878500000000, 0.0000000000000000, -0.0013834800000000 ] - [ 0.0005920300000000, -0.0001505000000000, -0.0017024700000000 ] - [ -0.0017526400000000, -0.0064096500000000, -0.0088715700000000 ] - [ -0.0004042800000000, 0.0000000000000000, -0.0006541500000000 ] - [ -0.0017526400000000, 0.0064096500000000, -0.0088715700000000 ] - [ 0.0024505000000000, -0.0072209900000000, 0.0042249100000000 ] - [ 0.0010159800000000, 0.0000000000000000, -0.0019076200000000 ] - [ 0.0024505000000000, 0.0072209900000000, 0.0042249100000000 ] - [ 0.0025228800000000, 0.0000000000000000, 0.0026526000000000 ] - [ 0.0005998900000000, 0.0002591900000000, 0.0007138600000000 ] - [ 0.0005998900000000, -0.0002591900000000, 0.0007138600000000 ] - [ 0.0008647300000000, -0.0000781500000000, 0.0005473900000000 ] - [ 0.0005959200000000, 0.0000000000000000, 0.0006417400000000 ] - [ 0.0008647300000000, 0.0000781500000000, 0.0005473900000000 ] - [ 0.0012137800000000, -0.0001250700000000, 0.0002979100000000 ] - [ 0.0007297800000000, 0.0000000000000000, 0.0003289400000000 ] - [ 0.0012137800000000, 0.0001250700000000, 0.0002979100000000 ] - [ -0.0000732000000000, -0.0000793100000000, 0.0002223800000000 ] - [ -0.0002483300000000, 0.0000000000000000, 0.0003246500000000 ] - [ -0.0000732000000000, 0.0000793100000000, 0.0002223800000000 ] - [ 0.0009675000000000, 0.0000000000000000, -0.0002640000000000 ] - [ 0.0007858400000000, -0.0000171800000000, -0.0003572600000000 ] - [ 0.0007858400000000, 0.0000171800000000, -0.0003572600000000 ] - [ 0.0008809600000000, 0.0000000000000000, 0.0003642900000000 ] - [ 0.0005970800000000, -0.0000387200000000, 0.0003556600000000 ] - [ 0.0005970800000000, 0.0000387200000000, 0.0003556600000000 ] - [ 0.0006109500000000, 0.0001465700000000, 0.0020350100000000 ] - [ 0.0004420400000000, 0.0000000000000000, 0.0020320900000000 ] - [ 0.0006109500000000, -0.0001465700000000, 0.0020350100000000 ] - [ 0.0023669300000000, 0.0002201100000000, -0.0043547300000000 ] - [ 0.0022044000000000, 0.0000000000000000, -0.0043688900000000 ] - [ 0.0023669300000000, -0.0002201100000000, -0.0043547300000000 ] - [ 0.0022713000000000, 0.0000000000000000, -0.0017774800000000 ] - [ 0.0018798900000000, 0.0002006100000000, -0.0016531300000000 ] - [ 0.0018798900000000, -0.0002006100000000, -0.0016531300000000 ] - [ 0.0010949600000000, 0.0000000000000000, 0.0002147900000000 ] - [ 0.0003973200000000, 0.0001728900000000, 0.0000976400000000 ] - [ 0.0003973200000000, -0.0001728900000000, 0.0000976400000000 ] - [ 0.0025080500000000, 0.0000000000000000, -0.0021768000000000 ] - [ 0.0013631000000000, 0.0002503800000000, -0.0023000100000000 ] - [ 0.0013631000000000, -0.0002503800000000, -0.0023000100000000 ] - [ 0.0009784000000000, 0.0001333700000000, 0.0011095500000000 ] - [ 0.0010873300000000, 0.0000000000000000, 0.0008792200000000 ] - [ 0.0009784000000000, -0.0001333700000000, 0.0011095500000000 ]- atom: 79 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0004722800000000, 0.0021497500000000, -0.0009530600000000 ] - [ -0.0005277200000000, 0.0000000000000000, 0.0000077900000000 ] - [ 0.0004722800000000, -0.0021497500000000, -0.0009530600000000 ] - [ 0.0018349100000000, 0.0000000000000000, -0.0018343800000000 ] - [ 0.0012388600000000, -0.0005148100000000, 0.0000825000000000 ] - [ 0.0012388600000000, 0.0005148100000000, 0.0000825000000000 ] - [ 0.0031079100000000, 0.0000000000000000, 0.0025298700000000 ] - [ 0.0006987600000000, -0.0007181700000000, 0.0005545300000000 ] - [ 0.0006987600000000, 0.0007181700000000, 0.0005545300000000 ] - [ 0.0022602400000000, 0.0016625500000000, 0.0013230200000000 ] - [ 0.0008803700000000, 0.0000000000000000, 0.0007160700000000 ] - [ 0.0022602400000000, -0.0016625500000000, 0.0013230200000000 ] - [ -0.0037559600000000, 0.0000000000000000, 0.0021700800000000 ] - [ -0.0015965400000000, 0.0011262800000000, -0.0006581900000000 ] - [ -0.0015965400000000, -0.0011262800000000, -0.0006581900000000 ] - [ -0.0180633500000000, 0.0000000000000000, 0.0147702100000000 ] - [ -0.0022005800000000, 0.0040289100000000, -0.0028450000000000 ] - [ -0.0022005800000000, -0.0040289100000000, -0.0028450000000000 ] - [ -0.0209742200000000, 0.0000000000000000, -0.0198501300000000 ] - [ -0.0065754100000000, 0.0016604100000000, -0.0130110600000000 ] - [ -0.0065754100000000, -0.0016604100000000, -0.0130110600000000 ] - [ -0.0088902000000000, 0.0011129400000000, -0.0029906300000000 ] - [ -0.0022665300000000, 0.0000000000000000, -0.0010059600000000 ] - [ -0.0088902000000000, -0.0011129400000000, -0.0029906300000000 ] - [ -0.0177974800000000, -0.0072400200000000, -0.0004878700000000 ] - [ 0.0010303400000000, 0.0000000000000000, 0.0019378800000000 ] - [ -0.0177974800000000, 0.0072400200000000, -0.0004878700000000 ] - [ -0.0113135100000000, 0.0004605400000000, 0.0104884300000000 ] - [ -0.0076000200000000, 0.0000000000000000, 0.0084205100000000 ] - [ -0.0113135100000000, -0.0004605400000000, 0.0104884300000000 ] - [ 0.0003285900000000, 0.0000185500000000, -0.0008783000000000 ] - [ 0.0000296200000000, 0.0000000000000000, -0.0008287400000000 ] - [ 0.0003285900000000, -0.0000185500000000, -0.0008783000000000 ] - [ 0.0004511700000000, 0.0000221500000000, -0.0012321400000000 ] - [ 0.0000031800000000, 0.0000000000000000, -0.0011186400000000 ] - [ 0.0004511700000000, -0.0000221500000000, -0.0012321400000000 ] - [ -0.0034196200000000, 0.0002156900000000, -0.0140296900000000 ] - [ -0.0038017100000000, 0.0000000000000000, -0.0141258400000000 ] - [ -0.0034196200000000, -0.0002156900000000, -0.0140296900000000 ] - [ 0.0007414800000000, 0.0000000000000000, -0.0004300600000000 ] - [ 0.0000424900000000, 0.0000916400000000, -0.0005782800000000 ] - [ 0.0000424900000000, -0.0000916400000000, -0.0005782800000000 ] - [ 0.0024369600000000, 0.0000000000000000, 0.0019018600000000 ] - [ 0.0014193300000000, 0.0001533400000000, 0.0016960400000000 ] - [ 0.0014193300000000, -0.0001533400000000, 0.0016960400000000 ] - [ -0.0053331900000000, 0.0000000000000000, 0.0086734800000000 ] - [ -0.0071235000000000, 0.0003325800000000, 0.0081245600000000 ] - [ -0.0071235000000000, -0.0003325800000000, 0.0081245600000000 ] - [ -0.0036179200000000, -0.0071137900000000, 0.0154666800000000 ] - [ -0.0065674500000000, 0.0000000000000000, 0.0110202400000000 ] - [ -0.0036179200000000, 0.0071137900000000, 0.0154666800000000 ] - [ 0.0207796700000000, 0.0000000000000000, -0.0009298400000000 ] - [ 0.0164438800000000, 0.0000675900000000, -0.0008908000000000 ] - [ 0.0164438800000000, -0.0000675900000000, -0.0008908000000000 ] - [ -0.0083578000000000, 0.0000000000000000, 0.0119567000000000 ] - [ -0.0078470500000000, -0.0000906900000000, 0.0119963900000000 ] - [ -0.0078470500000000, 0.0000906900000000, 0.0119963900000000 ] - [ 0.0144169900000000, -0.0003850700000000, -0.0012405600000000 ] - [ 0.0147673500000000, 0.0000000000000000, -0.0010448400000000 ] - [ 0.0144169900000000, 0.0003850700000000, -0.0012405600000000 ] - [ -0.0077808700000000, 0.0000000000000000, -0.0163957900000000 ] - [ 0.0004073800000000, -0.0006637300000000, 0.0004430500000000 ] - [ 0.0004073800000000, 0.0006637300000000, 0.0004430500000000 ] - [ -0.0192932800000000, 0.0000000000000000, 0.0057562400000000 ] - [ 0.0008485900000000, -0.0005177600000000, 0.0009606100000000 ] - [ 0.0008485900000000, 0.0005177600000000, 0.0009606100000000 ] - [ -0.0038742000000000, 0.0000000000000000, 0.0022282400000000 ] - [ 0.0001665900000000, -0.0003272200000000, -0.0001780900000000 ] - [ 0.0001665900000000, 0.0003272200000000, -0.0001780900000000 ] - [ 0.0019893100000000, -0.0017222900000000, -0.0003938900000000 ] - [ 0.0010292100000000, 0.0000000000000000, -0.0002806400000000 ] - [ 0.0019893100000000, 0.0017222900000000, -0.0003938900000000 ] - [ 0.0006376800000000, -0.0131495900000000, -0.0042904700000000 ] - [ 0.0016581200000000, 0.0000000000000000, 0.0006550800000000 ] - [ 0.0006376800000000, 0.0131495900000000, -0.0042904700000000 ] - [ 0.0037521800000000, 0.0000000000000000, 0.0004913800000000 ] - [ 0.0014279100000000, 0.0000810400000000, 0.0021614300000000 ] - [ 0.0014279100000000, -0.0000810400000000, 0.0021614300000000 ] - [ 0.0933928900000000, 0.0000000000000000, -0.0028973100000000 ] - [ 0.0046717700000000, 0.0071746500000000, -0.0037306000000000 ] - [ 0.0046717700000000, -0.0071746500000000, -0.0037306000000000 ] - [ 0.0022080700000000, -0.0001476400000000, -0.0015042800000000 ] - [ 0.0018118700000000, 0.0000000000000000, -0.0018249300000000 ] - [ 0.0022080700000000, 0.0001476400000000, -0.0015042800000000 ] - [ 0.0017088800000000, 0.0064301200000000, 0.0090797400000000 ] - [ 0.0003428100000000, 0.0000000000000000, 0.0008229500000000 ] - [ 0.0017088800000000, -0.0064301200000000, 0.0090797400000000 ] - [ -0.0007047600000000, 0.0073316100000000, -0.0092034500000000 ] - [ 0.0007717200000000, 0.0000000000000000, -0.0030052200000000 ] - [ -0.0007047600000000, -0.0073316100000000, -0.0092034500000000 ] - [ -0.0009807600000000, 0.0000000000000000, -0.0011466200000000 ] - [ 0.0009292000000000, -0.0002558800000000, 0.0007686600000000 ] - [ 0.0009292000000000, 0.0002558800000000, 0.0007686600000000 ] - [ -0.0005254200000000, 0.0000797300000000, 0.0003779300000000 ] - [ -0.0002559000000000, 0.0000000000000000, 0.0002826200000000 ] - [ -0.0005254200000000, -0.0000797300000000, 0.0003779300000000 ] - [ -0.0006985200000000, 0.0001270900000000, 0.0006284100000000 ] - [ -0.0002128000000000, 0.0000000000000000, 0.0005973200000000 ] - [ -0.0006985200000000, -0.0001270900000000, 0.0006284100000000 ] - [ -0.0015901600000000, 0.0000808200000000, 0.0005697600000000 ] - [ -0.0014142100000000, 0.0000000000000000, 0.0004661900000000 ] - [ -0.0015901600000000, -0.0000808200000000, 0.0005697600000000 ] - [ -0.0001731300000000, 0.0000000000000000, -0.0007871000000000 ] - [ 0.0000079500000000, 0.0000186100000000, -0.0006944600000000 ] - [ 0.0000079500000000, -0.0000186100000000, -0.0006944600000000 ] - [ -0.0004231900000000, 0.0000000000000000, 0.0003310300000000 ] - [ -0.0001417200000000, 0.0000405100000000, 0.0003393400000000 ] - [ -0.0001417200000000, -0.0000405100000000, 0.0003393400000000 ] - [ -0.0003761500000000, -0.0001435400000000, 0.0019373600000000 ] - [ -0.0002076900000000, 0.0000000000000000, 0.0019397700000000 ] - [ -0.0003761500000000, 0.0001435400000000, 0.0019373600000000 ] - [ 0.0015182700000000, -0.0002166300000000, -0.0045213200000000 ] - [ 0.0016797500000000, 0.0000000000000000, -0.0045067700000000 ] - [ 0.0015182700000000, 0.0002166300000000, -0.0045213200000000 ] - [ 0.0005401200000000, 0.0000000000000000, -0.0014413100000000 ] - [ 0.0009291400000000, -0.0001979600000000, -0.0015662800000000 ] - [ 0.0009291400000000, 0.0001979600000000, -0.0015662800000000 ] - [ -0.0011471100000000, 0.0000000000000000, -0.0000334300000000 ] - [ -0.0004567200000000, -0.0001706700000000, 0.0000821200000000 ] - [ -0.0004567200000000, 0.0001706700000000, 0.0000821200000000 ] - [ -0.0007157400000000, 0.0000000000000000, -0.0027415100000000 ] - [ 0.0004141700000000, -0.0002474200000000, -0.0026164600000000 ] - [ 0.0004141700000000, 0.0002474200000000, -0.0026164600000000 ] - [ 0.0005718300000000, -0.0001301400000000, 0.0003832300000000 ] - [ 0.0004683000000000, 0.0000000000000000, 0.0006157200000000 ] - [ 0.0005718300000000, 0.0001301400000000, 0.0003832300000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019059900000000, 0.0007945200000000, 0.0002608600000000 ] - [ -0.0003957100000000, -0.0016327300000000, 0.0000883500000000 ] - [ 0.0011375900000000, 0.0007414600000000, -0.0000969700000000 ] - [ 0.0007074900000000, 0.0039771400000000, 0.0006459700000000 ] - [ 0.0021441000000000, -0.0020400000000000, 0.0000077800000000 ] - [ -0.0007001400000000, -0.0020371100000000, 0.0012735500000000 ] - [ -0.0003881700000000, 0.0045553700000000, 0.0000866300000000 ] - [ 0.0018351300000000, -0.0021687900000000, 0.0008110700000000 ] - [ -0.0025870900000000, -0.0021537200000000, -0.0006244800000000 ] - [ -0.0000377400000000, 0.0006134000000000, 0.0004046200000000 ] - [ 0.0007160200000000, -0.0011352700000000, 0.0006452600000000 ] - [ 0.0015014000000000, 0.0005733000000000, 0.0008971200000000 ] - [ -0.0005987400000000, 0.0040646500000000, -0.0009812700000000 ] - [ -0.0019214600000000, -0.0019749800000000, -0.0015614600000000 ] - [ 0.0007033400000000, -0.0020134100000000, -0.0004277800000000 ] - [ -0.0004083100000000, 0.0178974500000000, -0.0008987700000000 ] - [ -0.0044467100000000, -0.0074563400000000, -0.0036309500000000 ] - [ 0.0032344300000000, -0.0075042600000000, 0.0012020800000000 ] - [ -0.0045031400000000, 0.0310667400000000, -0.0144458600000000 ] - [ -0.0056151200000000, -0.0086454700000000, -0.0105953300000000 ] - [ -0.0036656100000000, -0.0086466200000000, -0.0176094700000000 ] - [ -0.0064150500000000, 0.0025543600000000, -0.0097854500000000 ] - [ -0.0008556400000000, -0.0049232900000000, -0.0006038900000000 ] - [ 0.0046155100000000, 0.0024511000000000, 0.0085550300000000 ] - [ -0.0077060900000000, 0.0210564100000000, 0.0050246100000000 ] - [ 0.0008643500000000, -0.0167966800000000, 0.0015584400000000 ] - [ 0.0085191700000000, 0.0171781800000000, -0.0019431700000000 ] - [ -0.0056387300000000, 0.0042750800000000, 0.0168132100000000 ] - [ -0.0074268400000000, -0.0074353400000000, 0.0080536900000000 ] - [ -0.0092531200000000, 0.0041605300000000, -0.0006338800000000 ] - [ 0.0015176200000000, 0.0005280500000000, -0.0003712100000000 ] - [ -0.0005923800000000, -0.0010807300000000, -0.0009931200000000 ] - [ -0.0027012300000000, 0.0005230300000000, -0.0016127900000000 ] - [ 0.0003448900000000, 0.0003298400000000, -0.0012695700000000 ] - [ -0.0005789800000000, -0.0006543100000000, -0.0011966600000000 ] - [ -0.0014959900000000, 0.0003251000000000, -0.0011282600000000 ] - [ -0.0038662000000000, 0.0003061700000000, -0.0141258600000000 ] - [ -0.0046123100000000, -0.0006093600000000, -0.0141282200000000 ] - [ -0.0053572300000000, 0.0002980100000000, -0.0141295400000000 ] - [ -0.0008264700000000, 0.0007130400000000, -0.0005911800000000 ] - [ -0.0007915100000000, -0.0003542000000000, -0.0005672500000000 ] - [ -0.0008730900000000, -0.0003588800000000, -0.0006183100000000 ] - [ 0.0008791500000000, 0.0005187800000000, 0.0015498900000000 ] - [ 0.0006295900000000, -0.0002613100000000, 0.0015489100000000 ] - [ 0.0011058200000000, -0.0002651000000000, 0.0015434600000000 ] - [ -0.0073997300000000, 0.0007157900000000, 0.0080514400000000 ] - [ -0.0081318100000000, -0.0003531900000000, 0.0077209700000000 ] - [ -0.0067198800000000, -0.0003631000000000, 0.0083634200000000 ] - [ 0.0013764400000000, 0.0123008500000000, -0.0115339200000000 ] - [ -0.0074511300000000, 0.0085746000000000, 0.0120284800000000 ] - [ -0.0161289400000000, 0.0122684100000000, 0.0353326200000000 ] - [ 0.0151065900000000, -0.0082075100000000, -0.0008304400000000 ] - [ 0.0138713200000000, 0.0048558700000000, -0.0021349900000000 ] - [ 0.0162126400000000, 0.0048644900000000, 0.0003190200000000 ] - [ -0.0074690800000000, -0.0004868400000000, 0.0120466500000000 ] - [ -0.0075114600000000, 0.0002473000000000, 0.0120393100000000 ] - [ -0.0074144700000000, 0.0002487000000000, 0.0120563400000000 ] - [ 0.0150149200000000, -0.0003114700000000, -0.0009130200000000 ] - [ 0.0150424600000000, 0.0006124800000000, -0.0009058100000000 ] - [ 0.0150586400000000, -0.0002975500000000, -0.0009053800000000 ] - [ 0.0000956800000000, -0.0000513000000000, 0.0003051600000000 ] - [ 0.0018368000000000, 0.0011791100000000, 0.0026200400000000 ] - [ -0.0014850400000000, 0.0011883900000000, -0.0016793100000000 ] - [ 0.0001306600000000, -0.0039966000000000, 0.0005003200000000 ] - [ 0.0017700000000000, 0.0010136700000000, -0.0006489700000000 ] - [ -0.0012318500000000, 0.0010259000000000, 0.0015702300000000 ] - [ -0.0009207800000000, -0.0015305100000000, 0.0004533100000000 ] - [ 0.0009645100000000, 0.0010937700000000, -0.0008768000000000 ] - [ -0.0026026500000000, 0.0010994300000000, 0.0016530600000000 ] - [ 0.0021390800000000, -0.0012860100000000, 0.0009540400000000 ] - [ 0.0004021400000000, 0.0028713500000000, -0.0005236000000000 ] - [ -0.0013227700000000, -0.0012243400000000, -0.0019993100000000 ] - [ 0.0122547100000000, 0.0135901600000000, 0.0110616000000000 ] - [ 0.0002397200000000, 0.0070659900000000, 0.0003521500000000 ] - [ -0.0116207600000000, 0.0135734300000000, -0.0102172100000000 ] - [ 0.0001295900000000, -0.0060772400000000, 0.0019234800000000 ] - [ 0.0006276600000000, 0.0034869700000000, 0.0032785500000000 ] - [ -0.0003816000000000, 0.0034984900000000, 0.0007008300000000 ] - [ 0.0027024300000000, -0.1787683100000000, -0.0042758100000000 ] - [ 0.0091962400000000, 0.0235897400000000, -0.0044295700000000 ] - [ -0.0052004700000000, 0.0233291500000000, -0.0044561400000000 ] - [ 0.0003704600000000, -0.0008349200000000, -0.0004914300000000 ] - [ 0.0014046400000000, 0.0014058100000000, -0.0016089900000000 ] - [ 0.0024485600000000, -0.0008096800000000, -0.0027213000000000 ] - [ -0.0029834300000000, 0.0058938900000000, 0.0152817500000000 ] - [ -0.0000286800000000, 0.0020301200000000, 0.0001049400000000 ] - [ 0.0028710700000000, 0.0058815100000000, -0.0148429100000000 ] - [ -0.0100536300000000, 0.0027319200000000, -0.0168348700000000 ] - [ 0.0008836500000000, 0.0020115400000000, -0.0024720500000000 ] - [ 0.0116042700000000, 0.0027477500000000, 0.0116525400000000 ] - [ 0.0007364100000000, -0.0006362300000000, 0.0007208200000000 ] - [ 0.0020235400000000, 0.0002905200000000, 0.0013631400000000 ] - [ -0.0004792600000000, 0.0002982300000000, 0.0001249900000000 ] - [ -0.0005425400000000, -0.0003549900000000, 0.0002846800000000 ] - [ 0.0001638500000000, 0.0007155300000000, 0.0004586400000000 ] - [ 0.0008712500000000, -0.0003511500000000, 0.0006329300000000 ] - [ -0.0006371200000000, -0.0003485900000000, 0.0006131500000000 ] - [ 0.0002510500000000, 0.0006875600000000, 0.0004648400000000 ] - [ 0.0011357600000000, -0.0003463900000000, 0.0003180800000000 ] - [ -0.0014767400000000, -0.0003308100000000, 0.0008764800000000 ] - [ -0.0008420900000000, 0.0007278200000000, 0.0003986000000000 ] - [ -0.0002058300000000, -0.0003302300000000, -0.0000787100000000 ] - [ 0.0003915300000000, -0.0012044200000000, -0.0005293800000000 ] - [ 0.0001344500000000, 0.0006074300000000, -0.0006110700000000 ] - [ 0.0006495700000000, 0.0006110600000000, -0.0004467800000000 ] - [ 0.0002218300000000, -0.0007467300000000, 0.0003468800000000 ] - [ 0.0001929100000000, 0.0003727300000000, 0.0003392200000000 ] - [ 0.0002552300000000, 0.0003749200000000, 0.0003548100000000 ] - [ -0.0002324700000000, -0.0002275200000000, 0.0018533300000000 ] - [ 0.0001124000000000, 0.0004585800000000, 0.0019842900000000 ] - [ 0.0004553200000000, -0.0002234000000000, 0.0021150600000000 ] - [ 0.0017198600000000, -0.0001959000000000, -0.0044843200000000 ] - [ 0.0019390100000000, 0.0003920400000000, -0.0044392000000000 ] - [ 0.0021559600000000, -0.0001896800000000, -0.0043932700000000 ] - [ 0.0013940600000000, -0.0002723700000000, -0.0016066700000000 ] - [ 0.0014610300000000, 0.0001433600000000, -0.0015954300000000 ] - [ 0.0013377600000000, 0.0001484600000000, -0.0016230400000000 ] - [ -0.0000417800000000, -0.0002638800000000, 0.0000883500000000 ] - [ 0.0001094600000000, 0.0001330600000000, 0.0000659500000000 ] - [ -0.0001778400000000, 0.0001374900000000, 0.0001131600000000 ] - [ 0.0008723900000000, -0.0003975400000000, -0.0024633400000000 ] - [ 0.0011550900000000, 0.0001972600000000, -0.0024044800000000 ] - [ 0.0006130000000000, 0.0002040600000000, -0.0025157600000000 ] - [ -0.0016867500000000, -0.0005208000000000, -0.0013597800000000 ] - [ 0.0007651800000000, 0.0012024100000000, 0.0007399700000000 ] - [ 0.0032169800000000, -0.0005137200000000, 0.0028256700000000 ]- atom: 79 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0002006200000000, 0.0002831000000000, 0.0005973700000000 ] - [ -0.0001610500000000, 0.0000000000000000, 0.0002292800000000 ] - [ 0.0002006200000000, -0.0002831000000000, 0.0005973700000000 ] - [ 0.0024800900000000, 0.0000000000000000, -0.0020578900000000 ] - [ 0.0012233500000000, -0.0005197400000000, -0.0001800200000000 ] - [ 0.0012233500000000, 0.0005197400000000, -0.0001800200000000 ] - [ -0.0010087500000000, 0.0000000000000000, 0.0006807900000000 ] - [ -0.0007208400000000, -0.0000397800000000, 0.0003051400000000 ] - [ -0.0007208400000000, 0.0000397800000000, 0.0003051400000000 ] - [ -0.0001200800000000, -0.0005161900000000, 0.0002219400000000 ] - [ 0.0004803900000000, 0.0000000000000000, 0.0005434000000000 ] - [ -0.0001200800000000, 0.0005161900000000, 0.0002219400000000 ] - [ 0.0019432100000000, 0.0000000000000000, -0.0112035000000000 ] - [ -0.0002799800000000, -0.0005157800000000, -0.0029852700000000 ] - [ -0.0002799800000000, 0.0005157800000000, -0.0029852700000000 ] - [ -0.0095103300000000, 0.0000000000000000, 0.0025845000000000 ] - [ -0.0010531300000000, -0.0031637200000000, 0.0004165200000000 ] - [ -0.0010531300000000, 0.0031637200000000, 0.0004165200000000 ] - [ 0.0050678500000000, 0.0000000000000000, -0.0087058100000000 ] - [ -0.0029993700000000, 0.0033200200000000, -0.0127285200000000 ] - [ -0.0029993700000000, -0.0033200200000000, -0.0127285200000000 ] - [ -0.0014364500000000, -0.0033283800000000, -0.0073494500000000 ] - [ 0.0004051700000000, 0.0000000000000000, -0.0014480300000000 ] - [ -0.0014364500000000, 0.0033283800000000, -0.0073494500000000 ] - [ 0.0002810700000000, -0.0049019300000000, 0.0198797400000000 ] - [ 0.0005627400000000, 0.0000000000000000, 0.0040714000000000 ] - [ 0.0002810700000000, 0.0049019300000000, 0.0198797400000000 ] - [ -0.0097067000000000, 0.0034617200000000, 0.0047176900000000 ] - [ -0.0082867300000000, 0.0000000000000000, 0.0066766700000000 ] - [ -0.0097067000000000, -0.0034617200000000, 0.0047176900000000 ] - [ -0.0013432500000000, 0.0000275800000000, -0.0016069300000000 ] - [ -0.0010282300000000, 0.0000000000000000, -0.0013318400000000 ] - [ -0.0013432500000000, -0.0000275800000000, -0.0016069300000000 ] - [ -0.0004812600000000, -0.0000405400000000, -0.0010854300000000 ] - [ -0.0006158200000000, 0.0000000000000000, -0.0011188400000000 ] - [ -0.0004812600000000, 0.0000405400000000, -0.0010854300000000 ] - [ -0.0048420700000000, 0.0000099000000000, -0.0139966100000000 ] - [ -0.0048372400000000, 0.0000000000000000, -0.0140632900000000 ] - [ -0.0048420700000000, -0.0000099000000000, -0.0139966100000000 ] - [ -0.0012194400000000, 0.0000000000000000, -0.0007941700000000 ] - [ -0.0011504100000000, -0.0000168700000000, -0.0006744000000000 ] - [ -0.0011504100000000, 0.0000168700000000, -0.0006744000000000 ] - [ 0.0007890400000000, 0.0000000000000000, 0.0018215200000000 ] - [ 0.0008263400000000, -0.0000183300000000, 0.0016638700000000 ] - [ 0.0008263400000000, 0.0000183300000000, 0.0016638700000000 ] - [ -0.0073145200000000, 0.0000000000000000, 0.0079181900000000 ] - [ -0.0075302200000000, -0.0000020900000000, 0.0078874600000000 ] - [ -0.0075302200000000, 0.0000020900000000, 0.0078874600000000 ] - [ -0.0097444800000000, -0.0157364700000000, 0.0192662100000000 ] - [ -0.0069180900000000, 0.0000000000000000, 0.0109172800000000 ] - [ -0.0097444800000000, 0.0157364700000000, 0.0192662100000000 ] - [ 0.0201003000000000, 0.0000000000000000, 0.0076457100000000 ] - [ 0.0154524700000000, -0.0015821900000000, 0.0000329600000000 ] - [ 0.0154524700000000, 0.0015821900000000, 0.0000329600000000 ] - [ -0.0073499200000000, 0.0000000000000000, 0.0120355900000000 ] - [ -0.0073673700000000, 0.0000059900000000, 0.0120535300000000 ] - [ -0.0073673700000000, -0.0000059900000000, 0.0120535300000000 ] - [ 0.0151089700000000, -0.0000080800000000, -0.0008022500000000 ] - [ 0.0151215300000000, 0.0000000000000000, -0.0008332400000000 ] - [ 0.0151089700000000, 0.0000080800000000, -0.0008022500000000 ] - [ 0.0037960900000000, 0.0000000000000000, 0.0099136200000000 ] - [ 0.0004549200000000, 0.0004356900000000, 0.0010297500000000 ] - [ 0.0004549200000000, -0.0004356900000000, 0.0010297500000000 ] - [ -0.0042687000000000, 0.0000000000000000, -0.0070074300000000 ] - [ 0.0003723600000000, 0.0000201200000000, -0.0011722900000000 ] - [ 0.0003723600000000, -0.0000201200000000, -0.0011722900000000 ] - [ -0.0152984800000000, 0.0000000000000000, 0.0116829800000000 ] - [ -0.0023346500000000, -0.0002431000000000, 0.0019606100000000 ] - [ -0.0023346500000000, 0.0002431000000000, 0.0019606100000000 ] - [ 0.0010920000000000, 0.0002879100000000, 0.0009525600000000 ] - [ 0.0003917200000000, 0.0000000000000000, -0.0000845300000000 ] - [ 0.0010920000000000, -0.0002879100000000, 0.0009525600000000 ] - [ 0.0044981900000000, 0.0106739500000000, 0.0022383700000000 ] - [ -0.0004282500000000, 0.0000000000000000, 0.0003138200000000 ] - [ 0.0044981900000000, -0.0106739500000000, 0.0022383700000000 ] - [ 0.0020641700000000, 0.0000000000000000, 0.0108988000000000 ] - [ 0.0006426700000000, 0.0016592900000000, 0.0026862400000000 ] - [ 0.0006426700000000, -0.0016592900000000, 0.0026862400000000 ] - [ 0.0134884800000000, 0.0000000000000000, -0.0912062700000000 ] - [ 0.0016271800000000, 0.0009981100000000, -0.0056673400000000 ] - [ 0.0016271800000000, -0.0009981100000000, -0.0056673400000000 ] - [ -0.0013352700000000, -0.0003430600000000, 0.0022778300000000 ] - [ 0.0005202700000000, 0.0000000000000000, -0.0003219800000000 ] - [ -0.0013352700000000, 0.0003430600000000, 0.0022778300000000 ] - [ -0.0016201300000000, 0.0079602500000000, 0.0056648300000000 ] - [ -0.0001094000000000, 0.0000000000000000, -0.0005316200000000 ] - [ -0.0016201300000000, -0.0079602500000000, 0.0056648300000000 ] - [ 0.0008084300000000, -0.0016511400000000, -0.0042037000000000 ] - [ 0.0010451500000000, 0.0000000000000000, -0.0031199700000000 ] - [ 0.0008084300000000, 0.0016511400000000, -0.0042037000000000 ] - [ 0.0001655900000000, 0.0000000000000000, 0.0021084700000000 ] - [ 0.0008677300000000, 0.0000844800000000, 0.0010030500000000 ] - [ 0.0008677300000000, -0.0000844800000000, 0.0010030500000000 ] - [ -0.0001606100000000, 0.0000641000000000, 0.0006583200000000 ] - [ 0.0000225700000000, 0.0000000000000000, 0.0005209100000000 ] - [ -0.0001606100000000, -0.0000641000000000, 0.0006583200000000 ] - [ 0.0002939900000000, 0.0000001500000000, 0.0003017500000000 ] - [ 0.0003713100000000, 0.0000000000000000, 0.0003592800000000 ] - [ 0.0002939900000000, -0.0000001500000000, 0.0003017500000000 ] - [ -0.0005773300000000, -0.0000042900000000, 0.0002282600000000 ] - [ -0.0006276600000000, 0.0000000000000000, 0.0002863200000000 ] - [ -0.0005773300000000, 0.0000042900000000, 0.0002282600000000 ] - [ 0.0005499600000000, 0.0000000000000000, -0.0003314200000000 ] - [ 0.0005237000000000, -0.0000592200000000, -0.0003741900000000 ] - [ 0.0005237000000000, 0.0000592200000000, -0.0003741900000000 ] - [ 0.0002441400000000, 0.0000000000000000, 0.0003468900000000 ] - [ 0.0002417200000000, 0.0000316000000000, 0.0003465300000000 ] - [ 0.0002417200000000, -0.0000316000000000, 0.0003465300000000 ] - [ 0.0002744300000000, 0.0000107800000000, 0.0021244200000000 ] - [ 0.0002447900000000, 0.0000000000000000, 0.0020722300000000 ] - [ 0.0002744300000000, -0.0000107800000000, 0.0021244200000000 ] - [ 0.0019620500000000, 0.0000128800000000, -0.0044742400000000 ] - [ 0.0019711400000000, 0.0000000000000000, -0.0044568500000000 ] - [ 0.0019620500000000, -0.0000128800000000, -0.0044742400000000 ] - [ 0.0014894400000000, 0.0000000000000000, -0.0015127700000000 ] - [ 0.0015808000000000, 0.0000591800000000, -0.0015701600000000 ] - [ 0.0015808000000000, -0.0000591800000000, -0.0015701600000000 ] - [ 0.0003525400000000, 0.0000000000000000, 0.0000358000000000 ] - [ 0.0001505400000000, 0.0000429200000000, 0.0000568000000000 ] - [ 0.0001505400000000, -0.0000429200000000, 0.0000568000000000 ] - [ 0.0007856200000000, 0.0000000000000000, -0.0025555500000000 ] - [ 0.0008337600000000, -0.0000460500000000, -0.0024814300000000 ] - [ 0.0008337600000000, 0.0000460500000000, -0.0024814300000000 ] - [ 0.0020204600000000, -0.0001855800000000, 0.0016325200000000 ] - [ 0.0014610300000000, 0.0000000000000000, 0.0013174700000000 ] - [ 0.0020204600000000, 0.0001855800000000, 0.0016325200000000 ]- atom: 79 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0009894200000000, -0.0002941600000000, -0.0004279300000000 ] - [ -0.0006213600000000, 0.0000000000000000, -0.0000532300000000 ] - [ -0.0009894200000000, 0.0002941600000000, -0.0004279300000000 ] - [ -0.0010387500000000, 0.0000000000000000, 0.0033687600000000 ] - [ 0.0002085300000000, 0.0005203800000000, 0.0014768200000000 ] - [ 0.0002085300000000, -0.0005203800000000, 0.0014768200000000 ] - [ 0.0002024300000000, 0.0000000000000000, -0.0005245500000000 ] - [ -0.0000719200000000, 0.0000455800000000, -0.0001335700000000 ] - [ -0.0000719200000000, -0.0000455800000000, -0.0001335700000000 ] - [ 0.0015528200000000, 0.0005139600000000, 0.0010698200000000 ] - [ 0.0009540000000000, 0.0000000000000000, 0.0007476000000000 ] - [ 0.0015528200000000, -0.0005139600000000, 0.0010698200000000 ] - [ -0.0032229200000000, 0.0000000000000000, 0.0092711100000000 ] - [ -0.0009305400000000, 0.0005042000000000, 0.0009863900000000 ] - [ -0.0009305400000000, -0.0005042000000000, 0.0009863900000000 ] - [ 0.0085937000000000, 0.0000000000000000, -0.0048170400000000 ] - [ -0.0000921200000000, 0.0031705700000000, -0.0027973900000000 ] - [ -0.0000921200000000, -0.0031705700000000, -0.0027973900000000 ] - [ -0.0134919500000000, 0.0000000000000000, -0.0211224300000000 ] - [ -0.0062397900000000, -0.0033354000000000, -0.0155702300000000 ] - [ -0.0062397900000000, 0.0033354000000000, -0.0155702300000000 ] - [ -0.0002288700000000, 0.0033105100000000, 0.0062234800000000 ] - [ -0.0020806500000000, 0.0000000000000000, 0.0002767800000000 ] - [ -0.0002288700000000, -0.0033105100000000, 0.0062234800000000 ] - [ 0.0014816800000000, 0.0049279800000000, -0.0167393500000000 ] - [ 0.0011635600000000, 0.0000000000000000, -0.0009975800000000 ] - [ 0.0014816800000000, -0.0049279800000000, -0.0167393500000000 ] - [ -0.0051245500000000, -0.0035218700000000, 0.0113169700000000 ] - [ -0.0065586500000000, 0.0000000000000000, 0.0094065800000000 ] - [ -0.0051245500000000, 0.0035218700000000, 0.0113169700000000 ] - [ 0.0001421400000000, -0.0000288200000000, -0.0003955000000000 ] - [ -0.0001782900000000, 0.0000000000000000, -0.0006751200000000 ] - [ 0.0001421400000000, 0.0000288200000000, -0.0003955000000000 ] - [ -0.0006902000000000, 0.0000402300000000, -0.0013022800000000 ] - [ -0.0005519100000000, 0.0000000000000000, -0.0012691100000000 ] - [ -0.0006902000000000, -0.0000402300000000, -0.0013022800000000 ] - [ -0.0044024800000000, -0.0000107800000000, -0.0142562400000000 ] - [ -0.0044055000000000, 0.0000000000000000, -0.0141875700000000 ] - [ -0.0044024800000000, 0.0000107800000000, -0.0142562400000000 ] - [ -0.0004644400000000, 0.0000000000000000, -0.0003889900000000 ] - [ -0.0005300700000000, 0.0000164200000000, -0.0005093900000000 ] - [ -0.0005300700000000, -0.0000164200000000, -0.0005093900000000 ] - [ 0.0009416900000000, 0.0000000000000000, 0.0012697400000000 ] - [ 0.0009063100000000, 0.0000178000000000, 0.0014265500000000 ] - [ 0.0009063100000000, -0.0000178000000000, 0.0014265500000000 ] - [ -0.0075561000000000, 0.0000000000000000, 0.0081548300000000 ] - [ -0.0073255300000000, 0.0000001200000000, 0.0081951500000000 ] - [ -0.0073255300000000, -0.0000001200000000, 0.0081951500000000 ] - [ -0.0051540400000000, 0.0159293300000000, 0.0048251500000000 ] - [ -0.0080171700000000, 0.0000000000000000, 0.0132055200000000 ] - [ -0.0051540400000000, -0.0159293300000000, 0.0048251500000000 ] - [ 0.0098418200000000, 0.0000000000000000, -0.0096466300000000 ] - [ 0.0146299700000000, 0.0016092900000000, -0.0018468200000000 ] - [ 0.0146299700000000, -0.0016092900000000, -0.0018468200000000 ] - [ -0.0075669000000000, 0.0000000000000000, 0.0120638600000000 ] - [ -0.0075512700000000, -0.0000062300000000, 0.0120446200000000 ] - [ -0.0075512700000000, 0.0000062300000000, 0.0120446200000000 ] - [ 0.0149819000000000, 0.0000106600000000, -0.0010068200000000 ] - [ 0.0149655800000000, 0.0000000000000000, -0.0009777100000000 ] - [ 0.0149819000000000, -0.0000106600000000, -0.0010068200000000 ] - [ -0.0034824600000000, 0.0000000000000000, -0.0090312400000000 ] - [ -0.0001246000000000, -0.0004360400000000, -0.0001191200000000 ] - [ -0.0001246000000000, 0.0004360400000000, -0.0001191200000000 ] - [ 0.0047774700000000, 0.0000000000000000, 0.0079352400000000 ] - [ 0.0001358800000000, -0.0000183600000000, 0.0021065500000000 ] - [ 0.0001358800000000, 0.0000183600000000, 0.0021065500000000 ] - [ 0.0138867000000000, 0.0000000000000000, -0.0110713800000000 ] - [ 0.0006661500000000, 0.0002443400000000, -0.0011660900000000 ] - [ 0.0006661500000000, -0.0002443400000000, -0.0011660900000000 ] - [ -0.0003022800000000, -0.0002653900000000, -0.0020158500000000 ] - [ 0.0003983300000000, 0.0000000000000000, -0.0009723800000000 ] - [ -0.0003022800000000, 0.0002653900000000, -0.0020158500000000 ] - [ -0.0040465700000000, -0.0106742200000000, -0.0015969000000000 ] - [ 0.0008753600000000, 0.0000000000000000, 0.0003714600000000 ] - [ -0.0040465700000000, 0.0106742200000000, -0.0015969000000000 ] - [ -0.0018119700000000, 0.0000000000000000, -0.0067839000000000 ] - [ -0.0004103800000000, -0.0016535100000000, 0.0012769300000000 ] - [ -0.0004103800000000, 0.0016535100000000, 0.0012769300000000 ] - [ -0.0108306800000000, 0.0000000000000000, 0.0839648900000000 ] - [ 0.0022215100000000, -0.0011083500000000, -0.0032102300000000 ] - [ 0.0022215100000000, 0.0011083500000000, -0.0032102300000000 ] - [ 0.0041492400000000, 0.0003536800000000, -0.0055103700000000 ] - [ 0.0022855700000000, 0.0000000000000000, -0.0028968300000000 ] - [ 0.0041492400000000, -0.0003536800000000, -0.0055103700000000 ] - [ 0.0015226900000000, -0.0078923600000000, -0.0054966400000000 ] - [ 0.0000473200000000, 0.0000000000000000, 0.0006985800000000 ] - [ 0.0015226900000000, 0.0078923600000000, -0.0054966400000000 ] - [ 0.0010053000000000, 0.0016096000000000, -0.0006521400000000 ] - [ 0.0007349500000000, 0.0000000000000000, -0.0017868900000000 ] - [ 0.0010053000000000, -0.0016096000000000, -0.0006521400000000 ] - [ 0.0014110900000000, 0.0000000000000000, -0.0006188700000000 ] - [ 0.0006713400000000, -0.0000826700000000, 0.0004817000000000 ] - [ 0.0006713400000000, 0.0000826700000000, 0.0004817000000000 ] - [ 0.0004964500000000, -0.0000634200000000, 0.0002607300000000 ] - [ 0.0003130400000000, 0.0000000000000000, 0.0003994900000000 ] - [ 0.0004964500000000, 0.0000634200000000, 0.0002607300000000 ] - [ 0.0002270300000000, -0.0000002700000000, 0.0006215400000000 ] - [ 0.0001464700000000, 0.0000000000000000, 0.0005642200000000 ] - [ 0.0002270300000000, 0.0000002700000000, 0.0006215400000000 ] - [ -0.0010887500000000, 0.0000041100000000, 0.0005695800000000 ] - [ -0.0010366700000000, 0.0000000000000000, 0.0005098400000000 ] - [ -0.0010887500000000, -0.0000041100000000, 0.0005695800000000 ] - [ 0.0002404200000000, 0.0000000000000000, -0.0007218700000000 ] - [ 0.0002667900000000, 0.0000604200000000, -0.0006793600000000 ] - [ 0.0002667900000000, -0.0000604200000000, -0.0006793600000000 ] - [ 0.0002120700000000, 0.0000000000000000, 0.0003469600000000 ] - [ 0.0002132200000000, -0.0000315700000000, 0.0003473200000000 ] - [ 0.0002132200000000, 0.0000315700000000, 0.0003473200000000 ] - [ -0.0000424300000000, -0.0000094700000000, 0.0018450800000000 ] - [ -0.0000125700000000, 0.0000000000000000, 0.0018977700000000 ] - [ -0.0000424300000000, 0.0000094700000000, 0.0018450800000000 ] - [ 0.0019225500000000, -0.0000118400000000, -0.0044022600000000 ] - [ 0.0019124700000000, 0.0000000000000000, -0.0044194200000000 ] - [ 0.0019225500000000, 0.0000118400000000, -0.0044022600000000 ] - [ 0.0013206000000000, 0.0000000000000000, -0.0017078100000000 ] - [ 0.0012259800000000, -0.0000588400000000, -0.0016500800000000 ] - [ 0.0012259800000000, 0.0000588400000000, -0.0016500800000000 ] - [ -0.0004130200000000, 0.0000000000000000, 0.0001432300000000 ] - [ -0.0002116100000000, -0.0000425100000000, 0.0001222300000000 ] - [ -0.0002116100000000, 0.0000425100000000, 0.0001222300000000 ] - [ 0.0009941000000000, 0.0000000000000000, -0.0023591100000000 ] - [ 0.0009450400000000, 0.0000476500000000, -0.0024352200000000 ] - [ 0.0009450400000000, -0.0000476500000000, -0.0024352200000000 ] - [ -0.0004927900000000, 0.0001899600000000, -0.0001457800000000 ] - [ 0.0000785000000000, 0.0000000000000000, 0.0001711200000000 ] - [ -0.0004927900000000, -0.0001899600000000, -0.0001457800000000 ]- atom: 82 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0016239300000000, 0.0000000000000000, -0.0009533800000000 ] - [ -0.0009637900000000, -0.0006998700000000, -0.0001578600000000 ] - [ -0.0009637900000000, 0.0006998700000000, -0.0001578600000000 ] - [ 0.0050163200000000, -0.0006550000000000, -0.0008877800000000 ] - [ 0.0050163200000000, 0.0006550000000000, -0.0008877800000000 ] - [ 0.0020422300000000, 0.0000000000000000, 0.0005723600000000 ] - [ -0.0006586700000000, -0.0012639000000000, 0.0011899100000000 ] - [ -0.0006586700000000, 0.0012639000000000, 0.0011899100000000 ] - [ -0.0002405900000000, 0.0000000000000000, 0.0002828900000000 ] - [ -0.0027974500000000, 0.0000000000000000, 0.0005359500000000 ] - [ -0.0008419200000000, -0.0005443500000000, 0.0005475100000000 ] - [ -0.0008419200000000, 0.0005443500000000, 0.0005475100000000 ] - [ -0.0059785900000000, 0.0089944800000000, -0.0070643300000000 ] - [ -0.0059785900000000, -0.0089944800000000, -0.0070643300000000 ] - [ -0.0012378800000000, 0.0000000000000000, -0.0026463900000000 ] - [ -0.0025901300000000, 0.0069283100000000, 0.0049374800000000 ] - [ -0.0025901300000000, -0.0069283100000000, 0.0049374800000000 ] - [ -0.0008976300000000, 0.0000000000000000, 0.0001318100000000 ] - [ 0.0037830900000000, -0.0004781300000000, -0.0131464100000000 ] - [ 0.0037830900000000, 0.0004781300000000, -0.0131464100000000 ] - [ -0.0022593400000000, 0.0000000000000000, -0.0136188100000000 ] - [ 0.0837040000000000, 0.0000000000000000, -0.0633649100000000 ] - [ 0.0047624700000000, -0.0077224800000000, -0.0016609400000000 ] - [ 0.0047624700000000, 0.0077224800000000, -0.0016609400000000 ] - [ 0.0040903500000000, 0.0000000000000000, 0.0173388200000000 ] - [ 0.0022458200000000, -0.0007612700000000, 0.0045925400000000 ] - [ 0.0022458200000000, 0.0007612700000000, 0.0045925400000000 ] - [ 0.0042874600000000, 0.0000000000000000, 0.0191965700000000 ] - [ -0.0060088400000000, 0.0051649600000000, 0.0076981000000000 ] - [ -0.0060088400000000, -0.0051649600000000, 0.0076981000000000 ] - [ -0.0127609900000000, 0.0000000000000000, -0.0050244900000000 ] - [ -0.0016167300000000, 0.0012759000000000, -0.0001661900000000 ] - [ -0.0016167300000000, -0.0012759000000000, -0.0001661900000000 ] - [ -0.0024984900000000, 0.0000000000000000, -0.0033040500000000 ] - [ -0.0017302400000000, 0.0002910100000000, -0.0026528100000000 ] - [ -0.0017302400000000, -0.0002910100000000, -0.0026528100000000 ] - [ -0.0082021000000000, 0.0000000000000000, -0.0129755100000000 ] - [ -0.0059563400000000, 0.0001254100000000, -0.0142284600000000 ] - [ -0.0059563400000000, -0.0001254100000000, -0.0142284600000000 ] - [ -0.0034871100000000, -0.0006805500000000, -0.0009295000000000 ] - [ -0.0034871100000000, 0.0006805500000000, -0.0009295000000000 ] - [ -0.0024552500000000, 0.0000000000000000, -0.0005019600000000 ] - [ -0.0004293100000000, -0.0001871600000000, 0.0007504500000000 ] - [ -0.0004293100000000, 0.0001871600000000, 0.0007504500000000 ] - [ -0.0000908600000000, 0.0000000000000000, 0.0009471400000000 ] - [ -0.0102733800000000, -0.0001226900000000, 0.0068682800000000 ] - [ -0.0102733800000000, 0.0001226900000000, 0.0068682800000000 ] - [ -0.0087140300000000, 0.0000000000000000, 0.0075559500000000 ] - [ -0.0122742500000000, 0.0000000000000000, 0.0073104900000000 ] - [ -0.0088787500000000, -0.0007089900000000, 0.0106817000000000 ] - [ -0.0088787500000000, 0.0007089900000000, 0.0106817000000000 ] - [ 0.0108713300000000, 0.0114550200000000, -0.0095127300000000 ] - [ 0.0108713300000000, -0.0114550200000000, -0.0095127300000000 ] - [ 0.0138571800000000, 0.0000000000000000, -0.0011087000000000 ] - [ -0.0064963700000000, 0.0002805900000000, 0.0123984700000000 ] - [ -0.0064963700000000, -0.0002805900000000, 0.0123984700000000 ] - [ -0.0069120900000000, 0.0000000000000000, 0.0123010300000000 ] - [ 0.0168079100000000, 0.0000000000000000, -0.0001579000000000 ] - [ 0.0159854000000000, 0.0001424000000000, -0.0004679100000000 ] - [ 0.0159854000000000, -0.0001424000000000, -0.0004679100000000 ] - [ 0.0020005500000000, -0.0014921300000000, -0.0000432300000000 ] - [ 0.0020005500000000, 0.0014921300000000, -0.0000432300000000 ] - [ 0.0005397500000000, 0.0000000000000000, 0.0003834200000000 ] - [ 0.0005274100000000, -0.0008285200000000, -0.0036209700000000 ] - [ 0.0005274100000000, 0.0008285200000000, -0.0036209700000000 ] - [ 0.0000900000000000, 0.0000000000000000, -0.0006652800000000 ] - [ -0.0036606300000000, -0.0013529300000000, 0.0054098700000000 ] - [ -0.0036606300000000, 0.0013529300000000, 0.0054098700000000 ] - [ -0.0021439800000000, 0.0000000000000000, 0.0019032600000000 ] - [ 0.0168045500000000, 0.0000000000000000, 0.0040640800000000 ] - [ 0.0004770700000000, 0.0027535600000000, -0.0001209500000000 ] - [ 0.0004770700000000, -0.0027535600000000, -0.0001209500000000 ] - [ 0.0101653300000000, 0.0000000000000000, -0.0168323400000000 ] - [ -0.0006554300000000, 0.0025770600000000, -0.0006910000000000 ] - [ -0.0006554300000000, -0.0025770600000000, -0.0006910000000000 ] - [ 0.0046420600000000, -0.0183508200000000, -0.0016436000000000 ] - [ 0.0046420600000000, 0.0183508200000000, -0.0016436000000000 ] - [ 0.0001830200000000, 0.0000000000000000, 0.0020739500000000 ] - [ 0.0011398200000000, -0.0010294700000000, -0.0073186500000000 ] - [ 0.0011398200000000, 0.0010294700000000, -0.0073186500000000 ] - [ 0.0015319900000000, 0.0000000000000000, -0.0053874200000000 ] - [ -0.1332544900000000, 0.0000000000000000, 0.1076408100000000 ] - [ -0.0026169700000000, -0.0004986000000000, 0.0011399300000000 ] - [ -0.0026169700000000, 0.0004986000000000, 0.0011399300000000 ] - [ -0.0151339800000000, 0.0000000000000000, -0.0105562400000000 ] - [ -0.0022706700000000, -0.0000158300000000, -0.0010468500000000 ] - [ -0.0022706700000000, 0.0000158300000000, -0.0010468500000000 ] - [ 0.0013306200000000, 0.0000000000000000, -0.0134819700000000 ] - [ -0.0000681400000000, -0.0004845300000000, -0.0039512800000000 ] - [ -0.0000681400000000, 0.0004845300000000, -0.0039512800000000 ] - [ 0.0047416000000000, -0.0007410600000000, 0.0027891100000000 ] - [ 0.0047416000000000, 0.0007410600000000, 0.0027891100000000 ] - [ 0.0021633100000000, 0.0000000000000000, 0.0014537100000000 ] - [ 0.0021367000000000, 0.0000000000000000, 0.0034670300000000 ] - [ 0.0024973400000000, -0.0019541700000000, 0.0014513300000000 ] - [ 0.0024973400000000, 0.0019541700000000, 0.0014513300000000 ] - [ 0.0006233800000000, 0.0000000000000000, 0.0008647200000000 ] - [ 0.0004583100000000, -0.0002047000000000, 0.0009858100000000 ] - [ 0.0004583100000000, 0.0002047000000000, 0.0009858100000000 ] - [ 0.0036697600000000, 0.0000000000000000, -0.0030530300000000 ] - [ 0.0000178200000000, -0.0002063100000000, -0.0004139100000000 ] - [ 0.0000178200000000, 0.0002063100000000, -0.0004139100000000 ] - [ 0.0018824400000000, 0.0018037100000000, 0.0000184600000000 ] - [ 0.0018824400000000, -0.0018037100000000, 0.0000184600000000 ] - [ 0.0009104000000000, 0.0000000000000000, -0.0004153900000000 ] - [ 0.0010123900000000, 0.0003671200000000, 0.0006010400000000 ] - [ 0.0010123900000000, -0.0003671200000000, 0.0006010400000000 ] - [ 0.0008892500000000, 0.0000000000000000, 0.0005070500000000 ] - [ 0.0021380100000000, 0.0000000000000000, 0.0029036500000000 ] - [ 0.0007722700000000, -0.0002547900000000, 0.0020990200000000 ] - [ 0.0007722700000000, 0.0002547900000000, 0.0020990200000000 ] - [ 0.0028040000000000, 0.0000000000000000, -0.0042223200000000 ] - [ 0.0024155300000000, -0.0000602300000000, -0.0041871900000000 ] - [ 0.0024155300000000, 0.0000602300000000, -0.0041871900000000 ] - [ 0.0028718500000000, 0.0000011200000000, -0.0020900600000000 ] - [ 0.0028718500000000, -0.0000011200000000, -0.0020900600000000 ] - [ 0.0023296100000000, 0.0000000000000000, -0.0018992600000000 ] - [ 0.0011600600000000, -0.0000137200000000, 0.0003971000000000 ] - [ 0.0011600600000000, 0.0000137200000000, 0.0003971000000000 ] - [ 0.0007124500000000, 0.0000000000000000, 0.0001980300000000 ] - [ 0.0021585000000000, -0.0000656800000000, -0.0017868500000000 ] - [ 0.0021585000000000, 0.0000656800000000, -0.0017868500000000 ] - [ 0.0017874300000000, 0.0000000000000000, -0.0020036100000000 ] - [ 0.0239104600000000, 0.0000000000000000, -0.0038160900000000 ] - [ 0.0007366400000000, -0.0007720400000000, 0.0004115000000000 ] - [ 0.0007366400000000, 0.0007720400000000, 0.0004115000000000 ]- atom: 82 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0008548300000000, 0.0000000000000000, 0.0011312100000000 ] - [ 0.0001854300000000, 0.0007023000000000, 0.0003348300000000 ] - [ 0.0001854300000000, -0.0007023000000000, 0.0003348300000000 ] - [ -0.0037392300000000, 0.0004584200000000, 0.0020854300000000 ] - [ -0.0037392300000000, -0.0004584200000000, 0.0020854300000000 ] - [ -0.0006144300000000, 0.0000000000000000, 0.0007188700000000 ] - [ -0.0001323400000000, 0.0012717200000000, -0.0010244400000000 ] - [ -0.0001323400000000, -0.0012717200000000, -0.0010244400000000 ] - [ -0.0005476100000000, 0.0000000000000000, -0.0001082800000000 ] - [ 0.0042335800000000, 0.0000000000000000, 0.0007579600000000 ] - [ 0.0022803500000000, 0.0005437000000000, 0.0007448400000000 ] - [ 0.0022803500000000, -0.0005437000000000, 0.0007448400000000 ] - [ 0.0048252400000000, -0.0089692700000000, 0.0050557200000000 ] - [ 0.0048252400000000, 0.0089692700000000, 0.0050557200000000 ] - [ 0.0000407000000000, 0.0000000000000000, 0.0006514400000000 ] - [ 0.0014371200000000, -0.0069224200000000, -0.0073402300000000 ] - [ 0.0014371200000000, 0.0069224200000000, -0.0073402300000000 ] - [ -0.0002677500000000, 0.0000000000000000, -0.0025257500000000 ] - [ -0.0130368600000000, 0.0004342000000000, -0.0151111000000000 ] - [ -0.0130368600000000, -0.0004342000000000, -0.0151111000000000 ] - [ -0.0069875600000000, 0.0000000000000000, -0.0146479200000000 ] - [ -0.0822282600000000, 0.0000000000000000, 0.0578386300000000 ] - [ -0.0064374400000000, 0.0077423300000000, 0.0004711900000000 ] - [ -0.0064374400000000, -0.0077423300000000, 0.0004711900000000 ] - [ -0.0023268700000000, 0.0000000000000000, -0.0142609400000000 ] - [ -0.0005211600000000, 0.0007708100000000, -0.0015018400000000 ] - [ -0.0005211600000000, -0.0007708100000000, -0.0015018400000000 ] - [ -0.0193864200000000, 0.0000000000000000, -0.0024834900000000 ] - [ -0.0088526800000000, -0.0051642600000000, 0.0083882400000000 ] - [ -0.0088526800000000, 0.0051642600000000, 0.0083882400000000 ] - [ 0.0116617300000000, 0.0000000000000000, 0.0030625000000000 ] - [ 0.0004100400000000, -0.0012849800000000, -0.0018334800000000 ] - [ 0.0004100400000000, 0.0012849800000000, -0.0018334800000000 ] - [ 0.0013434900000000, 0.0000000000000000, 0.0009178800000000 ] - [ 0.0005650800000000, -0.0002934400000000, 0.0002562400000000 ] - [ 0.0005650800000000, 0.0002934400000000, 0.0002562400000000 ] - [ -0.0010222600000000, 0.0000000000000000, -0.0152998900000000 ] - [ -0.0032848000000000, -0.0001268600000000, -0.0140286700000000 ] - [ -0.0032848000000000, 0.0001268600000000, -0.0140286700000000 ] - [ 0.0018130400000000, 0.0006887200000000, -0.0002522600000000 ] - [ 0.0018130400000000, -0.0006887200000000, -0.0002522600000000 ] - [ 0.0007768500000000, 0.0000000000000000, -0.0006828100000000 ] - [ 0.0021604900000000, 0.0001875800000000, 0.0023472200000000 ] - [ 0.0021604900000000, -0.0001875800000000, 0.0023472200000000 ] - [ 0.0018217100000000, 0.0000000000000000, 0.0021482600000000 ] - [ -0.0045750800000000, 0.0001259400000000, 0.0092148800000000 ] - [ -0.0045750800000000, -0.0001259400000000, 0.0092148800000000 ] - [ -0.0061299000000000, 0.0000000000000000, 0.0085308000000000 ] - [ -0.0026293300000000, 0.0000000000000000, 0.0167419300000000 ] - [ -0.0060370300000000, 0.0007019500000000, 0.0134182500000000 ] - [ -0.0060370300000000, -0.0007019500000000, 0.0134182500000000 ] - [ 0.0192804000000000, -0.0114917800000000, 0.0076867100000000 ] - [ 0.0192804000000000, 0.0114917800000000, 0.0076867100000000 ] - [ 0.0162300100000000, 0.0000000000000000, -0.0007066100000000 ] - [ -0.0084248300000000, -0.0002799700000000, 0.0117001000000000 ] - [ -0.0084248300000000, 0.0002799700000000, 0.0117001000000000 ] - [ -0.0080113400000000, 0.0000000000000000, 0.0117935200000000 ] - [ 0.0132768300000000, 0.0000000000000000, -0.0016521000000000 ] - [ 0.0140972000000000, -0.0001330500000000, -0.0013448900000000 ] - [ 0.0140972000000000, 0.0001330500000000, -0.0013448900000000 ] - [ -0.0016760000000000, 0.0014892600000000, 0.0009622000000000 ] - [ -0.0016760000000000, -0.0014892600000000, 0.0009622000000000 ] - [ -0.0002064300000000, 0.0000000000000000, 0.0005371200000000 ] - [ -0.0000145300000000, 0.0008276500000000, 0.0045483400000000 ] - [ -0.0000145300000000, -0.0008276500000000, 0.0045483400000000 ] - [ 0.0004244200000000, 0.0000000000000000, 0.0015918500000000 ] - [ 0.0019724500000000, 0.0013644900000000, -0.0046067400000000 ] - [ 0.0019724500000000, -0.0013644900000000, -0.0046067400000000 ] - [ 0.0004764500000000, 0.0000000000000000, -0.0011088700000000 ] - [ -0.0158433000000000, 0.0000000000000000, -0.0051024300000000 ] - [ 0.0003121100000000, -0.0027528500000000, -0.0009324500000000 ] - [ 0.0003121100000000, 0.0027528500000000, -0.0009324500000000 ] - [ -0.0096200300000000, 0.0000000000000000, 0.0174163500000000 ] - [ 0.0011095300000000, -0.0025808000000000, 0.0013857100000000 ] - [ 0.0011095300000000, 0.0025808000000000, 0.0013857100000000 ] - [ -0.0044757300000000, 0.0183173300000000, 0.0056355600000000 ] - [ -0.0044757300000000, -0.0183173300000000, 0.0056355600000000 ] - [ 0.0000473000000000, 0.0000000000000000, 0.0018965600000000 ] - [ 0.0027403800000000, 0.0010417900000000, -0.0015555600000000 ] - [ 0.0027403800000000, -0.0010417900000000, -0.0015555600000000 ] - [ 0.0023494300000000, 0.0000000000000000, -0.0034875000000000 ] - [ 0.1335039900000000, 0.0000000000000000, -0.1071351100000000 ] - [ 0.0054267300000000, 0.0004934000000000, -0.0043555500000000 ] - [ 0.0054267300000000, -0.0004934000000000, -0.0043555500000000 ] - [ 0.0149648800000000, 0.0000000000000000, 0.0109426500000000 ] - [ 0.0022128100000000, 0.0000132700000000, 0.0012249600000000 ] - [ 0.0022128100000000, -0.0000132700000000, 0.0012249600000000 ] - [ 0.0004406500000000, 0.0000000000000000, 0.0085655100000000 ] - [ 0.0018495700000000, 0.0004834200000000, -0.0009655100000000 ] - [ 0.0018495700000000, -0.0004834200000000, -0.0009655100000000 ] - [ -0.0032146300000000, 0.0007379200000000, -0.0013045800000000 ] - [ -0.0032146300000000, -0.0007379200000000, -0.0013045800000000 ] - [ -0.0006279600000000, 0.0000000000000000, 0.0000318900000000 ] - [ -0.0017967700000000, 0.0000000000000000, -0.0025619600000000 ] - [ -0.0021635300000000, 0.0019549900000000, -0.0005288300000000 ] - [ -0.0021635300000000, -0.0019549900000000, -0.0005288300000000 ] - [ -0.0001061500000000, 0.0000000000000000, 0.0000597300000000 ] - [ 0.0000579000000000, 0.0002060000000000, -0.0000616500000000 ] - [ 0.0000579000000000, -0.0002060000000000, -0.0000616500000000 ] - [ -0.0053824400000000, 0.0000000000000000, 0.0038848300000000 ] - [ -0.0016845000000000, 0.0002076400000000, 0.0012095400000000 ] - [ -0.0016845000000000, -0.0002076400000000, 0.0012095400000000 ] - [ -0.0010946800000000, -0.0018197200000000, -0.0010747800000000 ] - [ -0.0010946800000000, 0.0018197200000000, -0.0010747800000000 ] - [ -0.0001189700000000, 0.0000000000000000, -0.0006378400000000 ] - [ -0.0005589900000000, -0.0003699700000000, 0.0000922600000000 ] - [ -0.0005589900000000, 0.0003699700000000, 0.0000922600000000 ] - [ -0.0004349400000000, 0.0000000000000000, 0.0001872600000000 ] - [ -0.0019236700000000, 0.0000000000000000, 0.0010597200000000 ] - [ -0.0005412700000000, 0.0002576900000000, 0.0018712300000000 ] - [ -0.0005412700000000, -0.0002576900000000, 0.0018712300000000 ] - [ 0.0010759900000000, 0.0000000000000000, -0.0046538500000000 ] - [ 0.0014661700000000, 0.0000612000000000, -0.0046887700000000 ] - [ 0.0014661700000000, -0.0000612000000000, -0.0046887700000000 ] - [ -0.0000688300000000, -0.0000026500000000, -0.0011281000000000 ] - [ -0.0000688300000000, 0.0000026500000000, -0.0011281000000000 ] - [ 0.0004721600000000, 0.0000000000000000, -0.0013148200000000 ] - [ -0.0012252900000000, 0.0000121000000000, -0.0002205800000000 ] - [ -0.0012252900000000, -0.0000121000000000, -0.0002205800000000 ] - [ -0.0007763600000000, 0.0000000000000000, -0.0000193100000000 ] - [ -0.0003886600000000, 0.0000653300000000, -0.0031309200000000 ] - [ -0.0003886600000000, -0.0000653300000000, -0.0031309200000000 ] - [ -0.0000154600000000, 0.0000000000000000, -0.0029170700000000 ] - [ -0.0227177000000000, 0.0000000000000000, 0.0053964400000000 ] - [ 0.0008095000000000, 0.0007747800000000, 0.0010792800000000 ] - [ 0.0008095000000000, -0.0007747800000000, 0.0010792800000000 ]- atom: 82 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003870800000000, 0.0009803000000000, 0.0000886500000000 ] - [ -0.0007421500000000, -0.0004699700000000, -0.0000091700000000 ] - [ -0.0000428800000000, -0.0004743000000000, 0.0001841300000000 ] - [ 0.0014568200000000, 0.0032746300000000, 0.0027383700000000 ] - [ -0.0002166600000000, 0.0034501100000000, -0.0015860300000000 ] - [ 0.0007150600000000, -0.0017496500000000, 0.0006458400000000 ] - [ -0.0009254200000000, 0.0004188400000000, 0.0000760400000000 ] - [ 0.0001335200000000, 0.0004380000000000, 0.0000979700000000 ] - [ -0.0003903100000000, -0.0007699600000000, 0.0000878100000000 ] - [ 0.0007230400000000, 0.0005332100000000, 0.0006464500000000 ] - [ 0.0004980800000000, -0.0002764100000000, 0.0006271600000000 ] - [ 0.0009386500000000, -0.0002798600000000, 0.0006647000000000 ] - [ 0.0032296000000000, 0.0006851100000000, -0.0002358600000000 ] - [ -0.0044278700000000, 0.0007286400000000, -0.0017412400000000 ] - [ -0.0006041000000000, -0.0017754600000000, -0.0009935000000000 ] - [ 0.0003383000000000, 0.0008854600000000, -0.0033862000000000 ] - [ -0.0014821400000000, 0.0009519100000000, 0.0009873700000000 ] - [ -0.0005804000000000, -0.0016291900000000, -0.0012030400000000 ] - [ -0.0021695500000000, 0.0017903800000000, -0.0126767500000000 ] - [ -0.0071259100000000, 0.0018431400000000, -0.0155940500000000 ] - [ -0.0046340800000000, -0.0021193400000000, -0.0141352600000000 ] - [ -0.0011577300000000, 0.0178482900000000, -0.0002303600000000 ] - [ -0.0016095500000000, -0.0046313300000000, -0.0003754500000000 ] - [ -0.0000837600000000, -0.0046419300000000, -0.0008160200000000 ] - [ 0.0008910000000000, 0.0022080000000000, 0.0015271700000000 ] - [ 0.0000863800000000, -0.0009183800000000, 0.0020426400000000 ] - [ 0.0016321700000000, -0.0009372100000000, 0.0010360100000000 ] - [ -0.0073298800000000, 0.0119259400000000, 0.0078567000000000 ] - [ -0.0071110000000000, -0.0068082100000000, 0.0071549500000000 ] - [ -0.0077397600000000, -0.0067700400000000, 0.0089239000000000 ] - [ -0.0006203900000000, 0.0012538300000000, -0.0010106900000000 ] - [ 0.0007623000000000, -0.0006122200000000, -0.0013958400000000 ] - [ -0.0019510700000000, -0.0006154800000000, -0.0006057100000000 ] - [ -0.0005772400000000, 0.0007002100000000, -0.0011911400000000 ] - [ 0.0005333900000000, -0.0003563700000000, -0.0000829700000000 ] - [ -0.0016793400000000, -0.0003584600000000, -0.0022992500000000 ] - [ -0.0046279200000000, 0.0003510000000000, -0.0141270300000000 ] - [ -0.0042128400000000, -0.0001696500000000, -0.0141084500000000 ] - [ -0.0050259700000000, -0.0001730800000000, -0.0141461600000000 ] - [ -0.0010753600000000, 0.0002624900000000, -0.0006707200000000 ] - [ -0.0005987600000000, 0.0002675000000000, -0.0005172400000000 ] - [ -0.0008367600000000, -0.0005246100000000, -0.0005938600000000 ] - [ 0.0009214200000000, 0.0001770600000000, 0.0014565400000000 ] - [ 0.0008096300000000, 0.0001811300000000, 0.0016361100000000 ] - [ 0.0008647100000000, -0.0003606900000000, 0.0015466500000000 ] - [ -0.0069195100000000, 0.0002045800000000, 0.0083487400000000 ] - [ -0.0079307300000000, 0.0002082500000000, 0.0077371900000000 ] - [ -0.0074240700000000, -0.0004119400000000, 0.0080427400000000 ] - [ -0.0074775600000000, -0.0031749200000000, 0.0120478100000000 ] - [ -0.0067700900000000, 0.0014497300000000, 0.0122132100000000 ] - [ -0.0081322700000000, 0.0014559100000000, 0.0118945500000000 ] - [ 0.0175786600000000, 0.0097726200000000, -0.0133209800000000 ] - [ 0.0124662300000000, 0.0099029300000000, 0.0117243700000000 ] - [ 0.0150444000000000, 0.0034855800000000, -0.0009026500000000 ] - [ -0.0074883700000000, -0.0001426500000000, 0.0120432400000000 ] - [ -0.0074306700000000, -0.0001495100000000, 0.0120533800000000 ] - [ -0.0074615400000000, 0.0002944300000000, 0.0120466100000000 ] - [ 0.0150454400000000, -0.0003913500000000, -0.0009048200000000 ] - [ 0.0150176800000000, 0.0001936900000000, -0.0009115300000000 ] - [ 0.0150648800000000, 0.0001901000000000, -0.0009018900000000 ] - [ -0.0007767800000000, -0.0002536000000000, 0.0005133500000000 ] - [ 0.0011076400000000, -0.0002634000000000, 0.0004028000000000 ] - [ 0.0001688100000000, 0.0003529500000000, 0.0004613600000000 ] - [ -0.0002293300000000, -0.0001202700000000, 0.0010549900000000 ] - [ 0.0007431100000000, -0.0001314400000000, -0.0001189000000000 ] - [ 0.0002590200000000, 0.0004499200000000, 0.0004656300000000 ] - [ -0.0021964800000000, 0.0002116500000000, 0.0006959000000000 ] - [ 0.0005442300000000, 0.0002118200000000, 0.0000847700000000 ] - [ -0.0008280700000000, 0.0004965700000000, 0.0003923700000000 ] - [ 0.0003649400000000, -0.0032286200000000, -0.0005384000000000 ] - [ 0.0010153000000000, 0.0010991700000000, -0.0002146500000000 ] - [ -0.0002198600000000, 0.0011093100000000, -0.0008389200000000 ] - [ 0.0001910000000000, -0.0003891400000000, 0.0003942100000000 ] - [ 0.0007512400000000, 0.0012714700000000, -0.0002134100000000 ] - [ -0.0002892700000000, 0.0012841600000000, 0.0009051600000000 ] - [ -0.0081021100000000, 0.0056765900000000, 0.0085287800000000 ] - [ 0.0084222200000000, 0.0056640800000000, -0.0046422000000000 ] - [ 0.0001147700000000, 0.0023613700000000, 0.0019866000000000 ] - [ 0.0020896300000000, -0.0008061900000000, -0.0047602100000000 ] - [ 0.0017899200000000, -0.0008387500000000, -0.0041006200000000 ] - [ 0.0019423000000000, 0.0014058100000000, -0.0044351600000000 ] - [ 0.0017596100000000, -0.0558140800000000, -0.0017950800000000 ] - [ 0.0019087600000000, 0.0014465100000000, -0.0017308600000000 ] - [ 0.0009169700000000, 0.0014541600000000, -0.0014937800000000 ] - [ -0.0000161200000000, -0.0043437400000000, 0.0001546000000000 ] - [ 0.0004345100000000, 0.0009609900000000, -0.0006625800000000 ] - [ -0.0004857200000000, 0.0009587800000000, 0.0008407300000000 ] - [ 0.0009080200000000, 0.0003435900000000, -0.0025083700000000 ] - [ 0.0006091600000000, 0.0008338300000000, -0.0018581400000000 ] - [ 0.0011654600000000, 0.0008320200000000, -0.0030467900000000 ] - [ -0.0004092800000000, -0.0001516700000000, 0.0003444400000000 ] - [ 0.0019401000000000, -0.0001562400000000, 0.0011361500000000 ] - [ 0.0007704100000000, 0.0002712700000000, 0.0007433600000000 ] - [ 0.0001611200000000, -0.0017598800000000, 0.0004606400000000 ] - [ -0.0021452000000000, 0.0019922800000000, -0.0003430300000000 ] - [ 0.0024553800000000, 0.0019694600000000, 0.0012570300000000 ] - [ 0.0002609400000000, -0.0002732800000000, 0.0004582700000000 ] - [ 0.0002152500000000, 0.0001396700000000, 0.0001168700000000 ] - [ 0.0003008500000000, 0.0001415000000000, 0.0008017400000000 ] - [ -0.0008289500000000, -0.0002018800000000, 0.0003962200000000 ] - [ -0.0011976300000000, 0.0001233200000000, 0.0007345000000000 ] - [ -0.0004738800000000, 0.0001255100000000, 0.0000654700000000 ] - [ 0.0009185400000000, -0.0004402300000000, -0.0006065000000000 ] - [ -0.0001327800000000, -0.0004501800000000, -0.0004433600000000 ] - [ 0.0003935700000000, 0.0009557500000000, -0.0005263000000000 ] - [ 0.0003360800000000, -0.0003793600000000, 0.0003964000000000 ] - [ 0.0001138900000000, -0.0003835700000000, 0.0002973200000000 ] - [ 0.0002250300000000, 0.0008370700000000, 0.0003467100000000 ] - [ 0.0001169000000000, -0.0003694400000000, 0.0019870600000000 ] - [ -0.0001769500000000, 0.0001643100000000, 0.0019529800000000 ] - [ 0.0004042700000000, 0.0001667800000000, 0.0020173300000000 ] - [ 0.0019415100000000, -0.0002724600000000, -0.0044393900000000 ] - [ 0.0017408300000000, 0.0001448000000000, -0.0045287000000000 ] - [ 0.0021386100000000, 0.0001467900000000, -0.0043492000000000 ] - [ 0.0014000000000000, -0.0000625500000000, -0.0016441100000000 ] - [ 0.0014045500000000, -0.0000639100000000, -0.0015748200000000 ] - [ 0.0014007000000000, 0.0001375900000000, -0.0016071300000000 ] - [ -0.0000310500000000, -0.0000683200000000, 0.0001482400000000 ] - [ -0.0000344900000000, -0.0000697500000000, 0.0000309200000000 ] - [ -0.0000323300000000, 0.0001406300000000, 0.0000895300000000 ] - [ 0.0007983600000000, -0.0000972500000000, -0.0024945500000000 ] - [ 0.0009732800000000, -0.0000989700000000, -0.0024238300000000 ] - [ 0.0008868900000000, 0.0002037400000000, -0.0024605200000000 ] - [ 0.0008216600000000, -0.0026639800000000, 0.0007451800000000 ] - [ -0.0001248400000000, 0.0007243500000000, 0.0008181900000000 ] - [ 0.0016550700000000, 0.0007217800000000, 0.0006705300000000 ]- atom: 82 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0010652200000000, 0.0000000000000000, 0.0002915100000000 ] - [ -0.0006563800000000, 0.0003446000000000, 0.0001434800000000 ] - [ -0.0006563800000000, -0.0003446000000000, 0.0001434800000000 ] - [ -0.0007540800000000, 0.0004993200000000, 0.0074061800000000 ] - [ -0.0007540800000000, -0.0004993200000000, 0.0074061800000000 ] - [ 0.0003633000000000, 0.0000000000000000, 0.0012141800000000 ] - [ 0.0012158800000000, 0.0009367800000000, -0.0007229700000000 ] - [ 0.0012158800000000, -0.0009367800000000, -0.0007229700000000 ] - [ 0.0003035500000000, 0.0000000000000000, -0.0000644600000000 ] - [ 0.0029594500000000, 0.0000000000000000, 0.0007722500000000 ] - [ 0.0015358100000000, 0.0004635600000000, 0.0007053400000000 ] - [ 0.0015358100000000, -0.0004635600000000, 0.0007053400000000 ] - [ 0.0021949600000000, -0.0057508100000000, 0.0070714300000000 ] - [ 0.0021949600000000, 0.0057508100000000, 0.0070714300000000 ] - [ -0.0006636700000000, 0.0000000000000000, 0.0008193800000000 ] - [ 0.0020452700000000, -0.0071828900000000, -0.0080515500000000 ] - [ 0.0020452700000000, 0.0071828900000000, -0.0080515500000000 ] - [ -0.0004038500000000, 0.0000000000000000, -0.0030847000000000 ] - [ -0.0144901600000000, 0.0029525700000000, -0.0170572900000000 ] - [ -0.0144901600000000, -0.0029525700000000, -0.0170572900000000 ] - [ -0.0077888400000000, 0.0000000000000000, -0.0148967000000000 ] - [ -0.0791811600000000, 0.0000000000000000, 0.0804025100000000 ] - [ -0.0048855000000000, 0.0081400400000000, 0.0010095300000000 ] - [ -0.0048855000000000, -0.0081400400000000, 0.0010095300000000 ] - [ 0.0024346700000000, 0.0000000000000000, -0.0327147800000000 ] - [ 0.0004637200000000, 0.0007871500000000, -0.0036133300000000 ] - [ 0.0004637200000000, -0.0007871500000000, -0.0036133300000000 ] - [ -0.0176603200000000, 0.0000000000000000, 0.0181343700000000 ] - [ -0.0073150700000000, -0.0091134900000000, 0.0099597800000000 ] - [ -0.0073150700000000, 0.0091134900000000, 0.0099597800000000 ] - [ 0.0059925900000000, 0.0000000000000000, 0.0031311300000000 ] - [ 0.0002829100000000, -0.0004158400000000, -0.0001507600000000 ] - [ 0.0002829100000000, 0.0004158400000000, -0.0001507600000000 ] - [ -0.0005903900000000, 0.0000000000000000, -0.0016462900000000 ] - [ -0.0005803300000000, -0.0000193300000000, -0.0015343600000000 ] - [ -0.0005803300000000, 0.0000193300000000, -0.0015343600000000 ] - [ -0.0026672100000000, 0.0000000000000000, -0.0149196200000000 ] - [ -0.0038225900000000, -0.0000487100000000, -0.0142555500000000 ] - [ -0.0038225900000000, 0.0000487100000000, -0.0142555500000000 ] - [ 0.0003573700000000, 0.0002896600000000, -0.0002389700000000 ] - [ 0.0003573700000000, -0.0002896600000000, -0.0002389700000000 ] - [ -0.0001030000000000, 0.0000000000000000, -0.0004185100000000 ] - [ 0.0013000200000000, 0.0000641600000000, 0.0016135300000000 ] - [ 0.0013000200000000, -0.0000641600000000, 0.0016135300000000 ] - [ 0.0010941800000000, 0.0000000000000000, 0.0016022100000000 ] - [ -0.0059422300000000, 0.0000335800000000, 0.0088312700000000 ] - [ -0.0059422300000000, -0.0000335800000000, 0.0088312700000000 ] - [ -0.0069435100000000, 0.0000000000000000, 0.0083044600000000 ] - [ -0.0025247800000000, 0.0000000000000000, 0.0307216700000000 ] - [ -0.0063426300000000, 0.0016137600000000, 0.0140950400000000 ] - [ -0.0063426300000000, -0.0016137600000000, 0.0140950400000000 ] - [ 0.0147829700000000, -0.0218902000000000, 0.0117754200000000 ] - [ 0.0147829700000000, 0.0218902000000000, 0.0117754200000000 ] - [ 0.0161609500000000, 0.0000000000000000, -0.0008600400000000 ] - [ -0.0080644100000000, -0.0001201100000000, 0.0119119000000000 ] - [ -0.0080644100000000, 0.0001201100000000, 0.0119119000000000 ] - [ -0.0077671800000000, 0.0000000000000000, 0.0119694400000000 ] - [ 0.0141671000000000, 0.0000000000000000, -0.0013771200000000 ] - [ 0.0145809500000000, -0.0001278300000000, -0.0011535600000000 ] - [ 0.0145809500000000, 0.0001278300000000, -0.0011535600000000 ] - [ -0.0014165000000000, 0.0012000200000000, 0.0006449800000000 ] - [ -0.0014165000000000, -0.0012000200000000, 0.0006449800000000 ] - [ 0.0001647700000000, 0.0000000000000000, 0.0007169300000000 ] - [ 0.0002261400000000, 0.0005932400000000, 0.0053188300000000 ] - [ 0.0002261400000000, -0.0005932400000000, 0.0053188300000000 ] - [ 0.0005936800000000, 0.0000000000000000, 0.0018536600000000 ] - [ 0.0038015400000000, 0.0001971400000000, -0.0048278300000000 ] - [ 0.0038015400000000, -0.0001971400000000, -0.0048278300000000 ] - [ 0.0010167500000000, 0.0000000000000000, -0.0015726500000000 ] - [ -0.0093728400000000, 0.0000000000000000, -0.0084038800000000 ] - [ 0.0000930700000000, -0.0020795300000000, -0.0013253600000000 ] - [ 0.0000930700000000, 0.0020795300000000, -0.0013253600000000 ] - [ -0.0094867400000000, 0.0000000000000000, 0.0205514500000000 ] - [ 0.0008810400000000, -0.0023260800000000, 0.0015540600000000 ] - [ 0.0008810400000000, 0.0023260800000000, 0.0015540600000000 ] - [ -0.0062243900000000, 0.0186025100000000, 0.0028588600000000 ] - [ -0.0062243900000000, -0.0186025100000000, 0.0028588600000000 ] - [ -0.0002404800000000, 0.0000000000000000, 0.0019350000000000 ] - [ 0.0019555300000000, 0.0012371800000000, -0.0001124100000000 ] - [ 0.0019555300000000, -0.0012371800000000, -0.0001124100000000 ] - [ 0.0022186600000000, 0.0000000000000000, -0.0029679300000000 ] - [ 0.1259847500000000, 0.0000000000000000, -0.2067377100000000 ] - [ 0.0047364300000000, 0.0001868900000000, -0.0060678200000000 ] - [ 0.0047364300000000, -0.0001868900000000, -0.0060678200000000 ] - [ 0.0067821900000000, 0.0000000000000000, 0.0520526800000000 ] - [ 0.0005372100000000, -0.0008975300000000, 0.0023159300000000 ] - [ 0.0005372100000000, 0.0008975300000000, 0.0023159300000000 ] - [ -0.0021790300000000, 0.0000000000000000, 0.0205800300000000 ] - [ 0.0010520600000000, 0.0010286500000000, -0.0002309600000000 ] - [ 0.0010520600000000, -0.0010286500000000, -0.0002309600000000 ] - [ -0.0015057800000000, 0.0005978900000000, -0.0007429300000000 ] - [ -0.0015057800000000, -0.0005978900000000, -0.0007429300000000 ] - [ 0.0003052800000000, 0.0000000000000000, 0.0003589700000000 ] - [ 0.0015048700000000, 0.0000000000000000, -0.0010453300000000 ] - [ 0.0009293300000000, -0.0005950500000000, 0.0004486600000000 ] - [ 0.0009293300000000, 0.0005950500000000, 0.0004486600000000 ] - [ -0.0003805300000000, 0.0000000000000000, 0.0010910400000000 ] - [ -0.0001793200000000, 0.0001015700000000, 0.0007868100000000 ] - [ -0.0001793200000000, -0.0001015700000000, 0.0007868100000000 ] - [ -0.0033822400000000, 0.0000000000000000, 0.0019977800000000 ] - [ -0.0014586600000000, 0.0001219500000000, 0.0007028300000000 ] - [ -0.0014586600000000, -0.0001219500000000, 0.0007028300000000 ] - [ -0.0001270500000000, -0.0009056900000000, -0.0011845700000000 ] - [ -0.0001270500000000, 0.0009056900000000, -0.0011845700000000 ] - [ 0.0000536600000000, 0.0000000000000000, -0.0008510100000000 ] - [ 0.0000915700000000, -0.0001036000000000, 0.0002792100000000 ] - [ 0.0000915700000000, 0.0001036000000000, 0.0002792100000000 ] - [ 0.0001444100000000, 0.0000000000000000, 0.0003284200000000 ] - [ -0.0007749300000000, 0.0000000000000000, 0.0012556700000000 ] - [ -0.0001890400000000, 0.0000921000000000, 0.0017513500000000 ] - [ -0.0001890400000000, -0.0000921000000000, 0.0017513500000000 ] - [ 0.0016491900000000, 0.0000000000000000, -0.0043969200000000 ] - [ 0.0018293600000000, -0.0000064200000000, -0.0044402500000000 ] - [ 0.0018293600000000, 0.0000064200000000, -0.0044402500000000 ] - [ 0.0007100400000000, 0.0000350200000000, -0.0014781100000000 ] - [ 0.0007100400000000, -0.0000350200000000, -0.0014781100000000 ] - [ 0.0009762800000000, 0.0000000000000000, -0.0015356200000000 ] - [ -0.0006380200000000, 0.0000440600000000, -0.0000100500000000 ] - [ -0.0006380200000000, -0.0000440600000000, -0.0000100500000000 ] - [ -0.0003620100000000, 0.0000000000000000, 0.0000444700000000 ] - [ 0.0004902000000000, 0.0000013500000000, -0.0026708900000000 ] - [ 0.0004902000000000, -0.0000013500000000, -0.0026708900000000 ] - [ 0.0006980600000000, 0.0000000000000000, -0.0025785900000000 ] - [ -0.0138901800000000, 0.0000000000000000, -0.0017013600000000 ] - [ -0.0005713600000000, 0.0003323000000000, -0.0004928500000000 ] - [ -0.0005713600000000, -0.0003323000000000, -0.0004928500000000 ]- atom: 82 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ 0.0002648700000000, 0.0000000000000000, -0.0001012700000000 ] - [ -0.0001381200000000, -0.0003404400000000, 0.0000354600000000 ] - [ -0.0001381200000000, 0.0003404400000000, 0.0000354600000000 ] - [ 0.0020094000000000, -0.0007211500000000, -0.0061435100000000 ] - [ 0.0020094000000000, 0.0007211500000000, -0.0061435100000000 ] - [ 0.0010797500000000, 0.0000000000000000, 0.0000864700000000 ] - [ -0.0019654400000000, -0.0009224000000000, 0.0008972400000000 ] - [ -0.0019654400000000, 0.0009224000000000, 0.0008972400000000 ] - [ -0.0010698800000000, 0.0000000000000000, 0.0002395300000000 ] - [ -0.0015161500000000, 0.0000000000000000, 0.0005156900000000 ] - [ -0.0001036800000000, -0.0004601300000000, 0.0005841300000000 ] - [ -0.0001036800000000, 0.0004601300000000, 0.0005841300000000 ] - [ -0.0033315800000000, 0.0056819100000000, -0.0090357300000000 ] - [ -0.0033315800000000, -0.0056819100000000, -0.0090357300000000 ] - [ -0.0005495400000000, 0.0000000000000000, -0.0028026700000000 ] - [ -0.0032148000000000, 0.0071863900000000, 0.0055627500000000 ] - [ -0.0032148000000000, -0.0071863900000000, 0.0055627500000000 ] - [ -0.0007722800000000, 0.0000000000000000, 0.0006668100000000 ] - [ 0.0051108200000000, -0.0029062600000000, -0.0111529700000000 ] - [ 0.0051108200000000, 0.0029062600000000, -0.0111529700000000 ] - [ -0.0015043500000000, 0.0000000000000000, -0.0133694600000000 ] - [ 0.0840324100000000, 0.0000000000000000, -0.0868642900000000 ] - [ 0.0031905600000000, -0.0080609400000000, -0.0021964200000000 ] - [ 0.0031905600000000, 0.0080609400000000, -0.0021964200000000 ] - [ -0.0007248500000000, 0.0000000000000000, 0.0356277500000000 ] - [ 0.0012804900000000, -0.0008019400000000, 0.0066403000000000 ] - [ 0.0012804900000000, 0.0008019400000000, 0.0066403000000000 ] - [ 0.0010170100000000, 0.0000000000000000, 0.0006482600000000 ] - [ -0.0075215700000000, 0.0090082600000000, 0.0061707100000000 ] - [ -0.0075215700000000, -0.0090082600000000, 0.0061707100000000 ] - [ -0.0071590000000000, 0.0000000000000000, -0.0050767300000000 ] - [ -0.0014825900000000, 0.0004196300000000, -0.0018176300000000 ] - [ -0.0014825900000000, -0.0004196300000000, -0.0018176300000000 ] - [ -0.0005897300000000, 0.0000000000000000, -0.0007785400000000 ] - [ -0.0006026400000000, 0.0000217100000000, -0.0008890600000000 ] - [ -0.0006026400000000, -0.0000217100000000, -0.0008890600000000 ] - [ -0.0065713400000000, 0.0000000000000000, -0.0133484200000000 ] - [ -0.0054198100000000, 0.0000487100000000, -0.0140031000000000 ] - [ -0.0054198100000000, -0.0000487100000000, -0.0140031000000000 ] - [ -0.0020428900000000, -0.0002884100000000, -0.0009422200000000 ] - [ -0.0020428900000000, 0.0002884100000000, -0.0009422200000000 ] - [ -0.0015819300000000, 0.0000000000000000, -0.0007612900000000 ] - [ 0.0004219600000000, -0.0000651500000000, 0.0014712600000000 ] - [ 0.0004219600000000, 0.0000651500000000, 0.0014712600000000 ] - [ 0.0006278100000000, 0.0000000000000000, 0.0014838200000000 ] - [ -0.0089082600000000, -0.0000333900000000, 0.0072568100000000 ] - [ -0.0089082600000000, 0.0000333900000000, 0.0072568100000000 ] - [ -0.0079098300000000, 0.0000000000000000, 0.0077793300000000 ] - [ -0.0122019800000000, 0.0000000000000000, -0.0063843700000000 ] - [ -0.0085623800000000, -0.0015873300000000, 0.0100208300000000 ] - [ -0.0085623800000000, 0.0015873300000000, 0.0100208300000000 ] - [ 0.0153118000000000, 0.0214630000000000, -0.0134966400000000 ] - [ 0.0153118000000000, -0.0214630000000000, -0.0134966400000000 ] - [ 0.0139321000000000, 0.0000000000000000, -0.0009588600000000 ] - [ -0.0068576500000000, 0.0001232500000000, 0.0121867900000000 ] - [ -0.0068576500000000, -0.0001232500000000, 0.0121867900000000 ] - [ -0.0071555800000000, 0.0000000000000000, 0.0121263600000000 ] - [ 0.0159226600000000, 0.0000000000000000, -0.0004344400000000 ] - [ 0.0155040200000000, 0.0001339300000000, -0.0006594500000000 ] - [ 0.0155040200000000, -0.0001339300000000, -0.0006594500000000 ] - [ 0.0017506000000000, -0.0011921700000000, 0.0003031000000000 ] - [ 0.0017506000000000, 0.0011921700000000, 0.0003031000000000 ] - [ 0.0001778300000000, 0.0000000000000000, 0.0002126700000000 ] - [ 0.0003018300000000, -0.0005987000000000, -0.0043575700000000 ] - [ 0.0003018300000000, 0.0005987000000000, -0.0043575700000000 ] - [ -0.0000703000000000, 0.0000000000000000, -0.0009161700000000 ] - [ -0.0054376400000000, -0.0001769200000000, 0.0055448100000000 ] - [ -0.0054376400000000, 0.0001769200000000, 0.0055448100000000 ] - [ -0.0026568300000000, 0.0000000000000000, 0.0023400600000000 ] - [ 0.0100565000000000, 0.0000000000000000, 0.0074386100000000 ] - [ 0.0006979300000000, 0.0020610300000000, 0.0002699400000000 ] - [ 0.0006979300000000, -0.0020610300000000, 0.0002699400000000 ] - [ 0.0099523500000000, 0.0000000000000000, -0.0199293800000000 ] - [ -0.0004252400000000, 0.0023136200000000, -0.0008407900000000 ] - [ -0.0004252400000000, -0.0023136200000000, -0.0008407900000000 ] - [ 0.0063556100000000, -0.0185679800000000, 0.0012216500000000 ] - [ 0.0063556100000000, 0.0185679800000000, 0.0012216500000000 ] - [ 0.0004717500000000, 0.0000000000000000, 0.0020387000000000 ] - [ 0.0019356600000000, -0.0012749500000000, -0.0087252600000000 ] - [ 0.0019356600000000, 0.0012749500000000, -0.0087252600000000 ] - [ 0.0016680300000000, 0.0000000000000000, -0.0058899300000000 ] - [ -0.1271584100000000, 0.0000000000000000, 0.2059098000000000 ] - [ -0.0019148800000000, -0.0001955300000000, 0.0027993200000000 ] - [ -0.0019148800000000, 0.0001955300000000, 0.0027993200000000 ] - [ -0.0070203500000000, 0.0000000000000000, -0.0522470200000000 ] - [ -0.0006180100000000, 0.0008813600000000, -0.0020996500000000 ] - [ -0.0006180100000000, -0.0008813600000000, -0.0020996500000000 ] - [ 0.0038535600000000, 0.0000000000000000, -0.0252497600000000 ] - [ 0.0007145900000000, -0.0010141400000000, -0.0046681200000000 ] - [ 0.0007145900000000, 0.0010141400000000, -0.0046681200000000 ] - [ 0.0030317700000000, -0.0005953700000000, 0.0022198100000000 ] - [ 0.0030317700000000, 0.0005953700000000, 0.0022198100000000 ] - [ 0.0012435600000000, 0.0000000000000000, 0.0011294800000000 ] - [ -0.0011195900000000, 0.0000000000000000, 0.0019672700000000 ] - [ -0.0005442500000000, 0.0005536300000000, 0.0004847800000000 ] - [ -0.0005442500000000, -0.0005536300000000, 0.0004847800000000 ] - [ 0.0008813800000000, 0.0000000000000000, -0.0001486700000000 ] - [ 0.0006858200000000, -0.0001007500000000, 0.0001530700000000 ] - [ 0.0006858200000000, 0.0001007500000000, 0.0001530700000000 ] - [ 0.0016934600000000, 0.0000000000000000, -0.0011957600000000 ] - [ -0.0002115400000000, -0.0001206600000000, 0.0000862500000000 ] - [ -0.0002115400000000, 0.0001206600000000, 0.0000862500000000 ] - [ 0.0009252100000000, 0.0009015700000000, 0.0001218500000000 ] - [ 0.0009252100000000, -0.0009015700000000, 0.0001218500000000 ] - [ 0.0007372800000000, 0.0000000000000000, -0.0002087700000000 ] - [ 0.0003687000000000, 0.0001035900000000, 0.0004162100000000 ] - [ 0.0003687000000000, -0.0001035900000000, 0.0004162100000000 ] - [ 0.0003170200000000, 0.0000000000000000, 0.0003671200000000 ] - [ 0.0010036600000000, 0.0000000000000000, 0.0027080300000000 ] - [ 0.0004224300000000, -0.0000921200000000, 0.0022149000000000 ] - [ 0.0004224300000000, 0.0000921200000000, 0.0022149000000000 ] - [ 0.0022361000000000, 0.0000000000000000, -0.0044769300000000 ] - [ 0.0020562000000000, 0.0000058000000000, -0.0044329300000000 ] - [ 0.0020562000000000, -0.0000058000000000, -0.0044329300000000 ] - [ 0.0020980100000000, -0.0000348000000000, -0.0017440700000000 ] - [ 0.0020980100000000, 0.0000348000000000, -0.0017440700000000 ] - [ 0.0018299300000000, 0.0000000000000000, -0.0016811200000000 ] - [ 0.0005770800000000, -0.0000436600000000, 0.0001894300000000 ] - [ 0.0005770800000000, 0.0000436600000000, 0.0001894300000000 ] - [ 0.0003020600000000, 0.0000000000000000, 0.0001339600000000 ] - [ 0.0012897600000000, -0.0000022000000000, -0.0022443000000000 ] - [ 0.0012897600000000, 0.0000022000000000, -0.0022443000000000 ] - [ 0.0010823100000000, 0.0000000000000000, -0.0023390000000000 ] - [ 0.0153035400000000, 0.0000000000000000, 0.0030404300000000 ] - [ 0.0020852300000000, -0.0003364800000000, 0.0019493400000000 ] - [ 0.0020852300000000, 0.0003364800000000, 0.0019493400000000 ]- atom: 85 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0019829100000000, 0.0000000000000000, -0.0001278400000000 ] - [ -0.0011550100000000, -0.0004987200000000, 0.0000133000000000 ] - [ -0.0011550100000000, 0.0004987200000000, 0.0000133000000000 ] - [ 0.0021600800000000, -0.0048587300000000, 0.0053993400000000 ] - [ 0.0021600800000000, 0.0048587300000000, 0.0053993400000000 ] - [ 0.0018029800000000, 0.0000000000000000, 0.0008121700000000 ] - [ -0.0004623600000000, -0.0011599800000000, -0.0013552800000000 ] - [ -0.0004623600000000, 0.0011599800000000, -0.0013552800000000 ] - [ 0.0000717600000000, 0.0000000000000000, 0.0002289200000000 ] - [ -0.0020509800000000, 0.0000000000000000, 0.0003738300000000 ] - [ -0.0005388700000000, -0.0003886800000000, 0.0005006900000000 ] - [ -0.0005388700000000, 0.0003886800000000, 0.0005006900000000 ] - [ -0.0027742000000000, 0.0048137900000000, -0.0038499700000000 ] - [ -0.0027742000000000, -0.0048137900000000, -0.0038499700000000 ] - [ -0.0011940100000000, 0.0000000000000000, -0.0017120800000000 ] - [ -0.0012388700000000, 0.0076440000000000, 0.0008343800000000 ] - [ -0.0012388700000000, -0.0076440000000000, 0.0008343800000000 ] - [ -0.0008421400000000, 0.0000000000000000, -0.0008579800000000 ] - [ -0.0026089900000000, 0.0011698300000000, -0.0137072700000000 ] - [ -0.0026089900000000, -0.0011698300000000, -0.0137072700000000 ] - [ -0.0039010500000000, 0.0000000000000000, -0.0139800800000000 ] - [ 0.0623673000000000, 0.0000000000000000, 0.0392124500000000 ] - [ 0.0029774800000000, -0.0031971600000000, -0.0008222500000000 ] - [ 0.0029774800000000, 0.0031971600000000, -0.0008222500000000 ] - [ 0.0410102500000000, 0.0000000000000000, -0.0436110400000000 ] - [ 0.0030003800000000, -0.0002150300000000, 0.0016213400000000 ] - [ 0.0030003800000000, 0.0002150300000000, 0.0016213400000000 ] - [ -0.0028527500000000, 0.0000000000000000, 0.0050831300000000 ] - [ -0.0055368300000000, -0.0001304200000000, 0.0090376000000000 ] - [ -0.0055368300000000, 0.0001304200000000, 0.0090376000000000 ] - [ -0.0028666000000000, 0.0000000000000000, 0.0026113300000000 ] - [ -0.0015237900000000, 0.0008150100000000, -0.0002666900000000 ] - [ -0.0015237900000000, -0.0008150100000000, -0.0002666900000000 ] - [ -0.0058113400000000, 0.0000000000000000, -0.0047710800000000 ] - [ -0.0015202100000000, 0.0007812200000000, -0.0021379200000000 ] - [ -0.0015202100000000, -0.0007812200000000, -0.0021379200000000 ] - [ -0.0069778400000000, 0.0000000000000000, -0.0150073500000000 ] - [ -0.0056758400000000, 0.0001470500000000, -0.0143219800000000 ] - [ -0.0056758400000000, -0.0001470500000000, -0.0143219800000000 ] - [ -0.0030449900000000, -0.0005174000000000, -0.0003432200000000 ] - [ -0.0030449900000000, 0.0005174000000000, -0.0003432200000000 ] - [ -0.0020954500000000, 0.0000000000000000, -0.0004566900000000 ] - [ -0.0005893300000000, -0.0003356200000000, 0.0006552200000000 ] - [ -0.0005893300000000, 0.0003356200000000, 0.0006552200000000 ] - [ -0.0000058900000000, 0.0000000000000000, 0.0010546700000000 ] - [ -0.0095961000000000, -0.0000648300000000, 0.0071426400000000 ] - [ -0.0095961000000000, 0.0000648300000000, 0.0071426400000000 ] - [ -0.0085285400000000, 0.0000000000000000, 0.0076296300000000 ] - [ -0.0054527700000000, 0.0000000000000000, 0.0099719300000000 ] - [ -0.0082066700000000, 0.0005052100000000, 0.0118145600000000 ] - [ -0.0082066700000000, -0.0005052100000000, 0.0118145600000000 ] - [ 0.0133247500000000, -0.0005460400000000, -0.0020113100000000 ] - [ 0.0133247500000000, 0.0005460400000000, -0.0020113100000000 ] - [ 0.0143270300000000, 0.0000000000000000, -0.0012709800000000 ] - [ -0.0066897600000000, 0.0002469200000000, 0.0124686200000000 ] - [ -0.0066897600000000, -0.0002469200000000, 0.0124686200000000 ] - [ -0.0070073300000000, 0.0000000000000000, 0.0122663300000000 ] - [ 0.0163739800000000, 0.0000000000000000, -0.0002311700000000 ] - [ 0.0158255500000000, 0.0000759700000000, -0.0005283700000000 ] - [ 0.0158255500000000, -0.0000759700000000, -0.0005283700000000 ] - [ 0.0015118300000000, -0.0013133200000000, 0.0011146600000000 ] - [ 0.0015118300000000, 0.0013133200000000, 0.0011146600000000 ] - [ 0.0005558500000000, 0.0000000000000000, 0.0006029900000000 ] - [ 0.0006566100000000, -0.0010807100000000, -0.0014987000000000 ] - [ 0.0006566100000000, 0.0010807100000000, -0.0014987000000000 ] - [ 0.0003029600000000, 0.0000000000000000, 0.0000275500000000 ] - [ -0.0017011800000000, -0.0006502800000000, 0.0017769200000000 ] - [ -0.0017011800000000, 0.0006502800000000, 0.0017769200000000 ] - [ -0.0011462700000000, 0.0000000000000000, 0.0008221800000000 ] - [ 0.0115061800000000, 0.0000000000000000, 0.0044863200000000 ] - [ 0.0002612800000000, 0.0016910500000000, -0.0004233300000000 ] - [ 0.0002612800000000, -0.0016910500000000, -0.0004233300000000 ] - [ 0.0277453000000000, 0.0000000000000000, -0.0060814600000000 ] - [ -0.0007423600000000, 0.0018968700000000, 0.0001887500000000 ] - [ -0.0007423600000000, -0.0018968700000000, 0.0001887500000000 ] - [ 0.0020292700000000, -0.0091357300000000, 0.0043297800000000 ] - [ 0.0020292700000000, 0.0091357300000000, 0.0043297800000000 ] - [ -0.0001097700000000, 0.0000000000000000, 0.0020362600000000 ] - [ 0.0001585000000000, -0.0028513800000000, -0.0062532600000000 ] - [ 0.0001585000000000, 0.0028513800000000, -0.0062532600000000 ] - [ 0.0015632500000000, 0.0000000000000000, -0.0045770100000000 ] - [ -0.0137471800000000, 0.0000000000000000, 0.0032056500000000 ] - [ -0.0008408900000000, -0.0004564700000000, -0.0013507000000000 ] - [ -0.0008408900000000, 0.0004564700000000, -0.0013507000000000 ] - [ -0.1331703500000000, 0.0000000000000000, -0.0000920400000000 ] - [ -0.0024642200000000, -0.0007936600000000, -0.0000116200000000 ] - [ -0.0024642200000000, 0.0007936600000000, -0.0000116200000000 ] - [ -0.0047304000000000, 0.0000000000000000, 0.0022461300000000 ] - [ -0.0003480100000000, -0.0001878400000000, -0.0028153900000000 ] - [ -0.0003480100000000, 0.0001878400000000, -0.0028153900000000 ] - [ 0.0036818800000000, -0.0006262000000000, 0.0022009000000000 ] - [ 0.0036818800000000, 0.0006262000000000, 0.0022009000000000 ] - [ 0.0019641100000000, 0.0000000000000000, 0.0012886200000000 ] - [ 0.0087358400000000, 0.0000000000000000, -0.0005138700000000 ] - [ 0.0014687600000000, -0.0012260700000000, 0.0009504300000000 ] - [ 0.0014687600000000, 0.0012260700000000, 0.0009504300000000 ] - [ 0.0016095500000000, 0.0000000000000000, 0.0023821400000000 ] - [ 0.0004634300000000, -0.0002713300000000, 0.0010069700000000 ] - [ 0.0004634300000000, 0.0002713300000000, 0.0010069700000000 ] - [ 0.0003826400000000, 0.0000000000000000, -0.0007260800000000 ] - [ -0.0001917700000000, -0.0001653400000000, -0.0002007100000000 ] - [ -0.0001917700000000, 0.0001653400000000, -0.0002007100000000 ] - [ 0.0015053600000000, 0.0006969800000000, -0.0006799200000000 ] - [ 0.0015053600000000, -0.0006969800000000, -0.0006799200000000 ] - [ 0.0007718300000000, 0.0000000000000000, -0.0004647300000000 ] - [ 0.0013955500000000, 0.0010640300000000, 0.0004683000000000 ] - [ 0.0013955500000000, -0.0010640300000000, 0.0004683000000000 ] - [ 0.0008017300000000, 0.0000000000000000, 0.0004234000000000 ] - [ 0.0015915800000000, 0.0000000000000000, 0.0017108300000000 ] - [ 0.0005992900000000, -0.0002324700000000, 0.0019492800000000 ] - [ 0.0005992900000000, 0.0002324700000000, 0.0019492800000000 ] - [ 0.0030582500000000, 0.0000000000000000, -0.0038860500000000 ] - [ 0.0023670300000000, -0.0001427200000000, -0.0041918900000000 ] - [ 0.0023670300000000, 0.0001427200000000, -0.0041918900000000 ] - [ 0.0025966500000000, -0.0000026300000000, -0.0020444400000000 ] - [ 0.0025966500000000, 0.0000026300000000, -0.0020444400000000 ] - [ 0.0021462100000000, 0.0000000000000000, -0.0018309700000000 ] - [ 0.0010065300000000, -0.0000162000000000, 0.0002199900000000 ] - [ 0.0010065300000000, 0.0000162000000000, 0.0002199900000000 ] - [ 0.0005875300000000, 0.0000000000000000, 0.0001465000000000 ] - [ 0.0021044400000000, -0.0000709600000000, -0.0018175200000000 ] - [ 0.0021044400000000, 0.0000709600000000, -0.0018175200000000 ] - [ 0.0017071900000000, 0.0000000000000000, -0.0020678300000000 ] - [ -0.0006588100000000, 0.0000000000000000, -0.0010490000000000 ] - [ 0.0004301100000000, -0.0011712300000000, -0.0007157500000000 ] - [ 0.0004301100000000, 0.0011712300000000, -0.0007157500000000 ]- atom: 85 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0012120900000000, 0.0000000000000000, 0.0003091200000000 ] - [ 0.0003788200000000, 0.0004983900000000, 0.0001637500000000 ] - [ 0.0003788200000000, -0.0004983900000000, 0.0001637500000000 ] - [ -0.0008154800000000, 0.0047858800000000, -0.0040625200000000 ] - [ -0.0008154800000000, -0.0047858800000000, -0.0040625200000000 ] - [ -0.0003772100000000, 0.0000000000000000, 0.0004782500000000 ] - [ -0.0003357900000000, 0.0011614100000000, 0.0015379400000000 ] - [ -0.0003357900000000, -0.0011614100000000, 0.0015379400000000 ] - [ -0.0008643300000000, 0.0000000000000000, -0.0000546700000000 ] - [ 0.0034803600000000, 0.0000000000000000, 0.0009150400000000 ] - [ 0.0019767500000000, 0.0003865400000000, 0.0007912500000000 ] - [ 0.0019767500000000, -0.0003865400000000, 0.0007912500000000 ] - [ 0.0015909100000000, -0.0047860600000000, 0.0018282400000000 ] - [ 0.0015909100000000, 0.0047860600000000, 0.0018282400000000 ] - [ -0.0000007300000000, 0.0000000000000000, -0.0002890000000000 ] - [ 0.0001233000000000, -0.0075890600000000, -0.0032017600000000 ] - [ 0.0001233000000000, 0.0075890600000000, -0.0032017600000000 ] - [ -0.0003238000000000, 0.0000000000000000, -0.0015271400000000 ] - [ -0.0066108700000000, -0.0012229200000000, -0.0145845700000000 ] - [ -0.0066108700000000, 0.0012229200000000, -0.0145845700000000 ] - [ -0.0053378800000000, 0.0000000000000000, -0.0142845200000000 ] - [ -0.0618134100000000, 0.0000000000000000, -0.0374882400000000 ] - [ -0.0046494700000000, 0.0031949100000000, -0.0003548900000000 ] - [ -0.0046494700000000, -0.0031949100000000, -0.0003548900000000 ] - [ -0.0390637000000000, 0.0000000000000000, 0.0451903400000000 ] - [ -0.0012818000000000, 0.0002597000000000, 0.0014793100000000 ] - [ -0.0012818000000000, -0.0002597000000000, 0.0014793100000000 ] - [ -0.0120664000000000, 0.0000000000000000, 0.0109462900000000 ] - [ -0.0093302200000000, 0.0001414400000000, 0.0070260500000000 ] - [ -0.0093302200000000, -0.0001414400000000, 0.0070260500000000 ] - [ 0.0016714400000000, 0.0000000000000000, -0.0046442200000000 ] - [ 0.0003190400000000, -0.0008203600000000, -0.0017399300000000 ] - [ 0.0003190400000000, 0.0008203600000000, -0.0017399300000000 ] - [ 0.0046839400000000, 0.0000000000000000, 0.0024140600000000 ] - [ 0.0003548800000000, -0.0007875800000000, -0.0002506200000000 ] - [ 0.0003548800000000, 0.0007875800000000, -0.0002506200000000 ] - [ -0.0022626500000000, 0.0000000000000000, -0.0132459500000000 ] - [ -0.0035677800000000, -0.0001484200000000, -0.0139311100000000 ] - [ -0.0035677800000000, 0.0001484200000000, -0.0139311100000000 ] - [ 0.0013701100000000, 0.0005227200000000, -0.0008454600000000 ] - [ 0.0013701100000000, -0.0005227200000000, -0.0008454600000000 ] - [ 0.0004174200000000, 0.0000000000000000, -0.0007301300000000 ] - [ 0.0023229900000000, 0.0003379100000000, 0.0024435800000000 ] - [ 0.0023229900000000, -0.0003379100000000, 0.0024435800000000 ] - [ 0.0017383600000000, 0.0000000000000000, 0.0020402400000000 ] - [ -0.0052542900000000, 0.0000672300000000, 0.0089406500000000 ] - [ -0.0052542900000000, -0.0000672300000000, 0.0089406500000000 ] - [ -0.0063145500000000, 0.0000000000000000, 0.0084575600000000 ] - [ -0.0095668200000000, 0.0000000000000000, 0.0142764100000000 ] - [ -0.0067124900000000, -0.0005262700000000, 0.0122896200000000 ] - [ -0.0067124900000000, 0.0005262700000000, 0.0122896200000000 ] - [ 0.0167777200000000, 0.0005575400000000, 0.0002194400000000 ] - [ 0.0167777200000000, -0.0005575400000000, 0.0002194400000000 ] - [ 0.0157609200000000, 0.0000000000000000, -0.0005358200000000 ] - [ -0.0082297800000000, -0.0002451000000000, 0.0116280000000000 ] - [ -0.0082297800000000, 0.0002451000000000, 0.0116280000000000 ] - [ -0.0079155500000000, 0.0000000000000000, 0.0118274800000000 ] - [ 0.0137140200000000, 0.0000000000000000, -0.0015779200000000 ] - [ 0.0142573400000000, -0.0000665900000000, -0.0012846600000000 ] - [ 0.0142573400000000, 0.0000665900000000, -0.0012846600000000 ] - [ -0.0011805000000000, 0.0013020700000000, -0.0001935900000000 ] - [ -0.0011805000000000, -0.0013020700000000, -0.0001935900000000 ] - [ -0.0002238300000000, 0.0000000000000000, 0.0003159100000000 ] - [ -0.0001500400000000, 0.0010729200000000, 0.0024063500000000 ] - [ -0.0001500400000000, -0.0010729200000000, 0.0024063500000000 ] - [ 0.0002090100000000, 0.0000000000000000, 0.0008946400000000 ] - [ 0.0000001900000000, 0.0006553900000000, -0.0009511900000000 ] - [ 0.0000001900000000, -0.0006553900000000, -0.0009511900000000 ] - [ -0.0005280700000000, 0.0000000000000000, -0.0000212700000000 ] - [ -0.0106146000000000, 0.0000000000000000, -0.0055237100000000 ] - [ 0.0005276100000000, -0.0016879700000000, -0.0006294200000000 ] - [ 0.0005276100000000, 0.0016879700000000, -0.0006294200000000 ] - [ -0.0267351900000000, 0.0000000000000000, 0.0066276800000000 ] - [ 0.0011898000000000, -0.0018901200000000, 0.0004997500000000 ] - [ 0.0011898000000000, 0.0018901200000000, 0.0004997500000000 ] - [ -0.0018229800000000, 0.0090746200000000, -0.0003672100000000 ] - [ -0.0018229800000000, -0.0090746200000000, -0.0003672100000000 ] - [ 0.0003415700000000, 0.0000000000000000, 0.0019317700000000 ] - [ 0.0036596700000000, 0.0029183300000000, -0.0025820200000000 ] - [ 0.0036596700000000, -0.0029183300000000, -0.0025820200000000 ] - [ 0.0023138100000000, 0.0000000000000000, -0.0043023600000000 ] - [ 0.0164397000000000, 0.0000000000000000, -0.0065213100000000 ] - [ 0.0036502900000000, 0.0004593700000000, -0.0018580300000000 ] - [ 0.0036502900000000, -0.0004593700000000, -0.0018580300000000 ] - [ 0.1305701000000000, 0.0000000000000000, -0.0012585900000000 ] - [ 0.0024061100000000, 0.0007908200000000, 0.0001749700000000 ] - [ 0.0024061100000000, -0.0007908200000000, 0.0001749700000000 ] - [ 0.0065253600000000, 0.0000000000000000, -0.0071383800000000 ] - [ 0.0021343700000000, 0.0001860700000000, -0.0020980200000000 ] - [ 0.0021343700000000, -0.0001860700000000, -0.0020980200000000 ] - [ -0.0021524300000000, 0.0006233400000000, -0.0007149200000000 ] - [ -0.0021524300000000, -0.0006233400000000, -0.0007149200000000 ] - [ -0.0004305200000000, 0.0000000000000000, 0.0001964900000000 ] - [ -0.0084907500000000, 0.0000000000000000, 0.0014516200000000 ] - [ -0.0011380000000000, 0.0012329200000000, -0.0000295100000000 ] - [ -0.0011380000000000, -0.0012329200000000, -0.0000295100000000 ] - [ -0.0010955600000000, 0.0000000000000000, -0.0014772800000000 ] - [ 0.0000545200000000, 0.0002729400000000, -0.0000865100000000 ] - [ 0.0000545200000000, -0.0002729400000000, -0.0000865100000000 ] - [ -0.0020564300000000, 0.0000000000000000, 0.0015312900000000 ] - [ -0.0014736700000000, 0.0001659600000000, 0.0009963400000000 ] - [ -0.0014736700000000, -0.0001659600000000, 0.0009963400000000 ] - [ -0.0007157000000000, -0.0007016300000000, -0.0003701700000000 ] - [ -0.0007157000000000, 0.0007016300000000, -0.0003701700000000 ] - [ 0.0000200100000000, 0.0000000000000000, -0.0005870200000000 ] - [ -0.0009471600000000, -0.0010727700000000, 0.0002257100000000 ] - [ -0.0009471600000000, 0.0010727700000000, 0.0002257100000000 ] - [ -0.0003489500000000, 0.0000000000000000, 0.0002708300000000 ] - [ -0.0013692700000000, 0.0000000000000000, 0.0022640400000000 ] - [ -0.0003677000000000, 0.0002347200000000, 0.0020227300000000 ] - [ -0.0003677000000000, -0.0002347200000000, 0.0020227300000000 ] - [ 0.0008189500000000, 0.0000000000000000, -0.0049950600000000 ] - [ 0.0015143800000000, 0.0001442600000000, -0.0046851800000000 ] - [ 0.0015143800000000, -0.0001442600000000, -0.0046851800000000 ] - [ 0.0002076900000000, 0.0000013300000000, -0.0011732700000000 ] - [ 0.0002076900000000, -0.0000013300000000, -0.0011732700000000 ] - [ 0.0006559900000000, 0.0000000000000000, -0.0013827000000000 ] - [ -0.0010706000000000, 0.0000148500000000, -0.0000416300000000 ] - [ -0.0010706000000000, -0.0000148500000000, -0.0000416300000000 ] - [ -0.0006513000000000, 0.0000000000000000, 0.0000325800000000 ] - [ -0.0003338700000000, 0.0000704900000000, -0.0031018700000000 ] - [ -0.0003338700000000, -0.0000704900000000, -0.0031018700000000 ] - [ 0.0000648800000000, 0.0000000000000000, -0.0028533800000000 ] - [ 0.0022230000000000, 0.0000000000000000, 0.0025593400000000 ] - [ 0.0011194100000000, 0.0011777600000000, 0.0022182300000000 ] - [ 0.0011194100000000, -0.0011777600000000, 0.0022182300000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003825100000000, 0.0007448700000000, 0.0000918800000000 ] - [ -0.0006276300000000, -0.0003587800000000, 0.0000313300000000 ] - [ -0.0001539300000000, -0.0003642400000000, 0.0001447900000000 ] - [ -0.0007489100000000, 0.0012187300000000, 0.0013165800000000 ] - [ 0.0020713500000000, 0.0013526900000000, 0.0000692500000000 ] - [ 0.0007163200000000, -0.0017961300000000, 0.0006446900000000 ] - [ -0.0010473000000000, 0.0002713400000000, -0.0006634900000000 ] - [ 0.0002588500000000, 0.0002811800000000, 0.0008421900000000 ] - [ -0.0003919000000000, -0.0008259400000000, 0.0000876300000000 ] - [ 0.0007259500000000, 0.0005709100000000, 0.0006454300000000 ] - [ 0.0004903400000000, -0.0002834900000000, 0.0006321700000000 ] - [ 0.0009469000000000, -0.0002870400000000, 0.0006602900000000 ] - [ 0.0023548100000000, 0.0007407600000000, 0.0008622900000000 ] - [ -0.0035749800000000, 0.0008155100000000, -0.0028743800000000 ] - [ -0.0006041000000000, -0.0019560600000000, -0.0009972100000000 ] - [ 0.0028666600000000, 0.0008155300000000, -0.0014463900000000 ] - [ -0.0040409000000000, 0.0008710300000000, -0.0009480900000000 ] - [ -0.0005811300000000, -0.0015563600000000, -0.0011989200000000 ] - [ -0.0035225200000000, 0.0008043000000000, -0.0168009200000000 ] - [ -0.0057365900000000, 0.0009013600000000, -0.0114550900000000 ] - [ -0.0046256200000000, -0.0019343300000000, -0.0141328000000000 ] - [ -0.0010267000000000, 0.0149863700000000, -0.0008009200000000 ] - [ -0.0019024800000000, -0.0049881100000000, -0.0013778100000000 ] - [ 0.0002076400000000, -0.0049629000000000, 0.0001856500000000 ] - [ 0.0007425800000000, 0.0084172500000000, 0.0018110000000000 ] - [ 0.0003039900000000, -0.0047114100000000, 0.0033924000000000 ] - [ 0.0014117900000000, -0.0046889400000000, -0.0002819200000000 ] - [ -0.0074667400000000, 0.0020197800000000, 0.0080386400000000 ] - [ -0.0074160600000000, -0.0010220800000000, 0.0075783900000000 ] - [ -0.0074441700000000, -0.0010414100000000, 0.0084986400000000 ] - [ -0.0006019200000000, 0.0013590800000000, -0.0010014500000000 ] - [ 0.0008062200000000, -0.0006730500000000, -0.0010829800000000 ] - [ -0.0019970300000000, -0.0006703800000000, -0.0009159900000000 ] - [ -0.0005743900000000, 0.0007833700000000, -0.0011939200000000 ] - [ 0.0003489600000000, -0.0003678500000000, -0.0005431100000000 ] - [ -0.0014952300000000, -0.0003675800000000, -0.0018445200000000 ] - [ -0.0046228800000000, 0.0003388500000000, -0.0141290200000000 ] - [ -0.0041963700000000, -0.0001793800000000, -0.0141396400000000 ] - [ -0.0050420500000000, -0.0001814800000000, -0.0141150800000000 ] - [ -0.0011220200000000, 0.0002495200000000, -0.0007132500000000 ] - [ -0.0005487000000000, 0.0002514200000000, -0.0004725700000000 ] - [ -0.0008370600000000, -0.0005082400000000, -0.0005934900000000 ] - [ 0.0009167300000000, 0.0001640200000000, 0.0014470800000000 ] - [ 0.0008149700000000, 0.0001665300000000, 0.0016477600000000 ] - [ 0.0008646100000000, -0.0003335900000000, 0.0015470600000000 ] - [ -0.0068863800000000, 0.0002202600000000, 0.0084068800000000 ] - [ -0.0079592900000000, 0.0002226400000000, 0.0076797900000000 ] - [ -0.0074240600000000, -0.0004452800000000, 0.0080424300000000 ] - [ -0.0075160800000000, 0.0003867300000000, 0.0121294500000000 ] - [ -0.0068564300000000, 0.0016870400000000, 0.0108672400000000 ] - [ -0.0080538500000000, 0.0016991600000000, 0.0132199300000000 ] - [ 0.0152328500000000, -0.0008744400000000, -0.0013825800000000 ] - [ 0.0148658100000000, -0.0009013400000000, -0.0004178800000000 ] - [ 0.0150422500000000, 0.0016655400000000, -0.0009052300000000 ] - [ -0.0075135100000000, -0.0001509000000000, 0.0120226200000000 ] - [ -0.0074073300000000, -0.0001560300000000, 0.0120743700000000 ] - [ -0.0074617400000000, 0.0003113000000000, 0.0120469700000000 ] - [ 0.0150429000000000, -0.0003885900000000, -0.0009052300000000 ] - [ 0.0150206500000000, 0.0002244400000000, -0.0008960400000000 ] - [ 0.0150602900000000, 0.0002210800000000, -0.0009175600000000 ] - [ -0.0008185700000000, -0.0001479800000000, 0.0002343300000000 ] - [ 0.0011548800000000, -0.0001594800000000, 0.0006865600000000 ] - [ 0.0001687500000000, 0.0003602800000000, 0.0004611300000000 ] - [ -0.0005661900000000, -0.0001617800000000, 0.0009981600000000 ] - [ 0.0010842100000000, -0.0001726100000000, -0.0000726800000000 ] - [ 0.0002586000000000, 0.0003510700000000, 0.0004618700000000 ] - [ -0.0013998500000000, -0.0000272600000000, 0.0003371100000000 ] - [ -0.0002740800000000, -0.0000450800000000, 0.0004654900000000 ] - [ -0.0008317100000000, 0.0004252700000000, 0.0003967600000000 ] - [ 0.0003195200000000, 0.0001878400000000, -0.0005624100000000 ] - [ 0.0013054600000000, 0.0015224600000000, 0.0000889200000000 ] - [ -0.0005019300000000, 0.0015287000000000, -0.0011326900000000 ] - [ 0.0001473600000000, -0.0066930900000000, 0.0003610100000000 ] - [ 0.0008764900000000, 0.0009773400000000, 0.0001988400000000 ] - [ -0.0004129700000000, 0.0009874000000000, 0.0004932000000000 ] - [ -0.0077912300000000, 0.0053246400000000, -0.0032033800000000 ] - [ 0.0081453400000000, 0.0053847700000000, 0.0072497100000000 ] - [ 0.0001189700000000, 0.0024995300000000, 0.0019847300000000 ] - [ -0.0044491000000000, 0.0058608000000000, 0.0025558300000000 ] - [ 0.0084304700000000, 0.0059145100000000, -0.0115441900000000 ] - [ 0.0019436400000000, 0.0020300800000000, -0.0044394900000000 ] - [ 0.0014189500000000, -0.0043432700000000, -0.0016895600000000 ] - [ 0.0014163000000000, 0.0009621200000000, -0.0007018800000000 ] - [ 0.0013932200000000, 0.0009576900000000, -0.0025052500000000 ] - [ 0.0003872600000000, -0.0346258900000000, -0.0000565100000000 ] - [ 0.0007690600000000, 0.0018693900000000, -0.0001930800000000 ] - [ -0.0008172500000000, 0.0018579400000000, 0.0003664900000000 ] - [ 0.0009024100000000, -0.0026288200000000, -0.0024283800000000 ] - [ 0.0006602600000000, 0.0004644600000000, -0.0031244000000000 ] - [ 0.0011177900000000, 0.0004651500000000, -0.0017984100000000 ] - [ -0.0006267500000000, 0.0000272000000000, 0.0002022400000000 ] - [ 0.0021583500000000, 0.0000172900000000, 0.0012787400000000 ] - [ 0.0007702200000000, 0.0002990800000000, 0.0007437200000000 ] - [ 0.0001655400000000, -0.0020759000000000, 0.0004576300000000 ] - [ -0.0011573200000000, 0.0010609800000000, -0.0000669400000000 ] - [ 0.0014802900000000, 0.0010527700000000, 0.0009828600000000 ] - [ 0.0002580500000000, -0.0004621100000000, 0.0004596300000000 ] - [ 0.0000785700000000, 0.0001927800000000, 0.0002411300000000 ] - [ 0.0004354800000000, 0.0001930400000000, 0.0006794700000000 ] - [ -0.0008356500000000, -0.0002785200000000, 0.0004008300000000 ] - [ -0.0012266600000000, 0.0001296700000000, 0.0007257500000000 ] - [ -0.0004450600000000, 0.0001304600000000, 0.0000741300000000 ] - [ 0.0010641700000000, -0.0004595300000000, -0.0005736500000000 ] - [ -0.0002844600000000, -0.0004630200000000, -0.0004785800000000 ] - [ 0.0003934800000000, 0.0009217400000000, -0.0005268700000000 ] - [ 0.0003518300000000, -0.0003247700000000, 0.0003885100000000 ] - [ 0.0000976100000000, -0.0003265500000000, 0.0003050900000000 ] - [ 0.0002253500000000, 0.0006529700000000, 0.0003469000000000 ] - [ 0.0001146200000000, -0.0003747000000000, 0.0019855400000000 ] - [ -0.0001462500000000, 0.0001937300000000, 0.0019316600000000 ] - [ 0.0003739900000000, 0.0001943600000000, 0.0020383900000000 ] - [ 0.0019406400000000, -0.0002638500000000, -0.0044391800000000 ] - [ 0.0017683700000000, 0.0001345700000000, -0.0045079900000000 ] - [ 0.0021112600000000, 0.0001358700000000, -0.0043695500000000 ] - [ 0.0014136700000000, -0.0000684400000000, -0.0016503600000000 ] - [ 0.0013886200000000, -0.0000694900000000, -0.0015676200000000 ] - [ 0.0014006500000000, 0.0001407500000000, -0.0016072600000000 ] - [ -0.0000182100000000, -0.0000706600000000, 0.0001630100000000 ] - [ -0.0000486100000000, -0.0000718900000000, 0.0000153400000000 ] - [ -0.0000324300000000, 0.0001440600000000, 0.0000895100000000 ] - [ 0.0008081900000000, -0.0000784600000000, -0.0024912900000000 ] - [ 0.0009607600000000, -0.0000803300000000, -0.0024280900000000 ] - [ 0.0008860100000000, 0.0001590400000000, -0.0024604700000000 ] - [ 0.0007803500000000, -0.0012030200000000, 0.0007530000000000 ] - [ -0.0001326100000000, 0.0010937700000000, 0.0013372400000000 ] - [ 0.0016690000000000, 0.0010836900000000, 0.0001623600000000 ]- atom: 85 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0013899800000000, 0.0000000000000000, -0.0014492600000000 ] - [ 0.0003165700000000, 0.0000135300000000, -0.0003398300000000 ] - [ 0.0003165700000000, -0.0000135300000000, -0.0003398300000000 ] - [ 0.0035587900000000, 0.0039537600000000, 0.0030965300000000 ] - [ 0.0035587900000000, -0.0039537600000000, 0.0030965300000000 ] - [ 0.0005278900000000, 0.0000000000000000, 0.0004933700000000 ] - [ -0.0034846900000000, -0.0022400800000000, -0.0014312300000000 ] - [ -0.0034846900000000, 0.0022400800000000, -0.0014312300000000 ] - [ -0.0011870100000000, 0.0000000000000000, -0.0000989900000000 ] - [ -0.0001482200000000, 0.0000000000000000, 0.0014640200000000 ] - [ 0.0007332400000000, -0.0001943800000000, 0.0009292500000000 ] - [ 0.0007332400000000, 0.0001943800000000, 0.0009292500000000 ] - [ -0.0037907300000000, 0.0072199000000000, -0.0058800400000000 ] - [ -0.0037907300000000, -0.0072199000000000, -0.0058800400000000 ] - [ -0.0004609600000000, 0.0000000000000000, -0.0018724000000000 ] - [ 0.0021093100000000, -0.0018692200000000, 0.0074339200000000 ] - [ 0.0021093100000000, 0.0018692200000000, 0.0074339200000000 ] - [ 0.0000948800000000, 0.0000000000000000, 0.0003837800000000 ] - [ -0.0005094800000000, -0.0083514400000000, -0.0199593700000000 ] - [ -0.0005094800000000, 0.0083514400000000, -0.0199593700000000 ] - [ -0.0031752500000000, 0.0000000000000000, -0.0146276600000000 ] - [ -0.0031060000000000, 0.0000000000000000, 0.0289334200000000 ] - [ 0.0009689100000000, -0.0064100700000000, 0.0006098000000000 ] - [ 0.0009689100000000, 0.0064100700000000, 0.0006098000000000 ] - [ -0.0080538700000000, 0.0000000000000000, 0.0412523900000000 ] - [ -0.0012198700000000, 0.0063679400000000, 0.0041060800000000 ] - [ -0.0012198700000000, -0.0063679400000000, 0.0041060800000000 ] - [ -0.0031628800000000, 0.0000000000000000, -0.0237029300000000 ] - [ -0.0084703200000000, 0.0006584900000000, 0.0043105900000000 ] - [ -0.0084703200000000, -0.0006584900000000, 0.0043105900000000 ] - [ 0.0000530600000000, 0.0000000000000000, -0.0026899100000000 ] - [ -0.0003979700000000, -0.0003020800000000, -0.0019413700000000 ] - [ -0.0003979700000000, 0.0003020800000000, -0.0019413700000000 ] - [ -0.0000417600000000, 0.0000000000000000, 0.0017523700000000 ] - [ -0.0003290200000000, -0.0000973600000000, -0.0001305700000000 ] - [ -0.0003290200000000, 0.0000973600000000, -0.0001305700000000 ] - [ -0.0052873800000000, 0.0000000000000000, -0.0143151700000000 ] - [ -0.0050628700000000, -0.0000094200000000, -0.0141126000000000 ] - [ -0.0050628700000000, 0.0000094200000000, -0.0141126000000000 ] - [ -0.0007689000000000, 0.0001368700000000, -0.0005240200000000 ] - [ -0.0007689000000000, -0.0001368700000000, -0.0005240200000000 ] - [ -0.0008081900000000, 0.0000000000000000, -0.0006868300000000 ] - [ 0.0010004500000000, 0.0000231100000000, 0.0017732400000000 ] - [ 0.0010004500000000, -0.0000231100000000, 0.0017732400000000 ] - [ 0.0010367600000000, 0.0000000000000000, 0.0016721000000000 ] - [ -0.0083980500000000, 0.0001102200000000, 0.0071939900000000 ] - [ -0.0083980500000000, -0.0001102200000000, 0.0071939900000000 ] - [ -0.0073687500000000, 0.0000000000000000, 0.0079636900000000 ] - [ -0.0229354000000000, 0.0000000000000000, 0.0410651000000000 ] - [ -0.0072396900000000, -0.0025617500000000, 0.0131064300000000 ] - [ -0.0072396900000000, 0.0025617500000000, 0.0131064300000000 ] - [ 0.0159478900000000, 0.0008053700000000, 0.0037272400000000 ] - [ 0.0159478900000000, -0.0008053700000000, 0.0037272400000000 ] - [ 0.0154395600000000, 0.0000000000000000, 0.0003111600000000 ] - [ -0.0070763000000000, -0.0000184200000000, 0.0122086500000000 ] - [ -0.0070763000000000, 0.0000184200000000, 0.0122086500000000 ] - [ -0.0073427000000000, 0.0000000000000000, 0.0120930300000000 ] - [ 0.0154283100000000, 0.0000000000000000, -0.0006217200000000 ] - [ 0.0152557800000000, 0.0002272300000000, -0.0007548900000000 ] - [ 0.0152557800000000, -0.0002272300000000, -0.0007548900000000 ] - [ -0.0001010700000000, -0.0002630100000000, -0.0026070600000000 ] - [ -0.0001010700000000, 0.0002630100000000, -0.0026070600000000 ] - [ -0.0001919900000000, 0.0000000000000000, -0.0003285000000000 ] - [ -0.0011110400000000, 0.0006510200000000, -0.0007012200000000 ] - [ -0.0011110400000000, -0.0006510200000000, -0.0007012200000000 ] - [ -0.0001203600000000, 0.0000000000000000, 0.0000905300000000 ] - [ -0.0053537900000000, 0.0003470500000000, 0.0059079900000000 ] - [ -0.0053537900000000, -0.0003470500000000, 0.0059079900000000 ] - [ -0.0021605900000000, 0.0000000000000000, 0.0018993900000000 ] - [ 0.0186498700000000, 0.0000000000000000, 0.0098175100000000 ] - [ 0.0007506200000000, 0.0019485100000000, -0.0000886900000000 ] - [ 0.0007506200000000, -0.0019485100000000, -0.0000886900000000 ] - [ -0.0094414000000000, 0.0000000000000000, -0.0076080400000000 ] - [ 0.0000836500000000, -0.0004728000000000, -0.0013554400000000 ] - [ 0.0000836500000000, 0.0004728000000000, -0.0013554400000000 ] - [ 0.0075022100000000, -0.0140929300000000, 0.0023731200000000 ] - [ 0.0075022100000000, 0.0140929300000000, 0.0023731200000000 ] - [ 0.0005579700000000, 0.0000000000000000, 0.0013799200000000 ] - [ -0.0066599200000000, 0.0152203100000000, 0.0001082200000000 ] - [ -0.0066599200000000, -0.0152203100000000, 0.0001082200000000 ] - [ 0.0012712600000000, 0.0000000000000000, -0.0051354900000000 ] - [ -0.0071328600000000, 0.0000000000000000, 0.0485903800000000 ] - [ 0.0006133500000000, 0.0008085400000000, 0.0003769300000000 ] - [ 0.0006133500000000, -0.0008085400000000, 0.0003769300000000 ] - [ 0.0184353900000000, 0.0000000000000000, -0.1686068100000000 ] - [ 0.0002421600000000, 0.0003841000000000, -0.0035036000000000 ] - [ 0.0002421600000000, -0.0003841000000000, -0.0035036000000000 ] - [ 0.0088777500000000, 0.0000000000000000, 0.0225281400000000 ] - [ 0.0014993000000000, -0.0006104600000000, -0.0017450400000000 ] - [ 0.0014993000000000, 0.0006104600000000, -0.0017450400000000 ] - [ 0.0029670200000000, -0.0010369400000000, 0.0018611200000000 ] - [ 0.0029670200000000, 0.0010369400000000, 0.0018611200000000 ] - [ 0.0007453000000000, 0.0000000000000000, 0.0008455300000000 ] - [ -0.0033688900000000, 0.0000000000000000, -0.0004659400000000 ] - [ -0.0011120800000000, 0.0010262100000000, -0.0000925800000000 ] - [ -0.0011120800000000, -0.0010262100000000, -0.0000925800000000 ] - [ 0.0021407300000000, 0.0000000000000000, -0.0008560500000000 ] - [ 0.0008822000000000, -0.0002004800000000, -0.0001667400000000 ] - [ 0.0008822000000000, 0.0002004800000000, -0.0001667400000000 ] - [ -0.0007097300000000, 0.0000000000000000, 0.0010164900000000 ] - [ -0.0005328300000000, -0.0002186600000000, 0.0008051400000000 ] - [ -0.0005328300000000, 0.0002186600000000, 0.0008051400000000 ] - [ -0.0000268800000000, -0.0000851500000000, -0.0001693300000000 ] - [ -0.0000268800000000, 0.0000851500000000, -0.0001693300000000 ] - [ 0.0003854300000000, 0.0000000000000000, -0.0003570200000000 ] - [ 0.0001299300000000, -0.0000843300000000, 0.0002118300000000 ] - [ 0.0001299300000000, 0.0000843300000000, 0.0002118300000000 ] - [ 0.0001142200000000, 0.0000000000000000, 0.0002740200000000 ] - [ -0.0000383600000000, 0.0000000000000000, 0.0020756700000000 ] - [ 0.0001183500000000, 0.0000844600000000, 0.0020548000000000 ] - [ 0.0001183500000000, -0.0000844600000000, 0.0020548000000000 ] - [ 0.0018996000000000, 0.0000000000000000, -0.0045545800000000 ] - [ 0.0018855600000000, 0.0000439500000000, -0.0045057000000000 ] - [ 0.0018855600000000, -0.0000439500000000, -0.0045057000000000 ] - [ 0.0015317200000000, -0.0000576500000000, -0.0016000500000000 ] - [ 0.0015317200000000, 0.0000576500000000, -0.0016000500000000 ] - [ 0.0013985900000000, 0.0000000000000000, -0.0016030900000000 ] - [ -0.0000557300000000, -0.0000704900000000, -0.0000613600000000 ] - [ -0.0000557300000000, 0.0000704900000000, -0.0000613600000000 ] - [ -0.0000667800000000, 0.0000000000000000, 0.0000495700000000 ] - [ 0.0006285500000000, 0.0000142000000000, -0.0023732600000000 ] - [ 0.0006285500000000, -0.0000142000000000, -0.0023732600000000 ] - [ 0.0006708800000000, 0.0000000000000000, -0.0024926100000000 ] - [ 0.0005676900000000, 0.0000000000000000, 0.0051150000000000 ] - [ 0.0012878100000000, 0.0006033800000000, 0.0023523000000000 ] - [ 0.0012878100000000, -0.0006033800000000, 0.0023523000000000 ]- atom: 85 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0021915700000000, 0.0000000000000000, 0.0016234700000000 ] - [ -0.0011070200000000, -0.0000131200000000, 0.0005168400000000 ] - [ -0.0011070200000000, 0.0000131200000000, 0.0005168400000000 ] - [ -0.0022679600000000, -0.0041565900000000, -0.0016264900000000 ] - [ -0.0022679600000000, 0.0041565900000000, -0.0016264900000000 ] - [ 0.0009047200000000, 0.0000000000000000, 0.0008043400000000 ] - [ 0.0027431300000000, 0.0022745900000000, 0.0016009200000000 ] - [ 0.0027431300000000, -0.0022745900000000, 0.0016009200000000 ] - [ 0.0004122700000000, 0.0000000000000000, 0.0002740900000000 ] - [ 0.0015966300000000, 0.0000000000000000, -0.0001724700000000 ] - [ 0.0007030300000000, 0.0001978500000000, 0.0003615100000000 ] - [ 0.0007030300000000, -0.0001978500000000, 0.0003615100000000 ] - [ 0.0026222400000000, -0.0072466500000000, 0.0039561600000000 ] - [ 0.0026222400000000, 0.0072466500000000, 0.0039561600000000 ] - [ -0.0007442600000000, 0.0000000000000000, -0.0001120700000000 ] - [ -0.0032673000000000, 0.0017961000000000, -0.0099206600000000 ] - [ -0.0032673000000000, -0.0017961000000000, -0.0099206600000000 ] - [ -0.0012693900000000, 0.0000000000000000, -0.0028008500000000 ] - [ -0.0087932400000000, 0.0084639200000000, -0.0082998000000000 ] - [ -0.0087932400000000, -0.0084639200000000, -0.0082998000000000 ] - [ -0.0060990400000000, 0.0000000000000000, -0.0136322500000000 ] - [ 0.0034897300000000, 0.0000000000000000, -0.0287386100000000 ] - [ -0.0026659300000000, 0.0064927800000000, -0.0017853700000000 ] - [ -0.0026659300000000, -0.0064927800000000, -0.0017853700000000 ] - [ 0.0124161200000000, 0.0000000000000000, -0.0429024100000000 ] - [ 0.0029803800000000, -0.0064101800000000, -0.0010669600000000 ] - [ 0.0029803800000000, 0.0064101800000000, -0.0010669600000000 ] - [ -0.0116492700000000, 0.0000000000000000, 0.0398557500000000 ] - [ -0.0063675000000000, -0.0006980700000000, 0.0118124800000000 ] - [ -0.0063675000000000, 0.0006980700000000, 0.0118124800000000 ] - [ -0.0012172800000000, 0.0000000000000000, 0.0007492100000000 ] - [ -0.0008032500000000, 0.0003033500000000, -0.0000434400000000 ] - [ -0.0008032500000000, -0.0003033500000000, -0.0000434400000000 ] - [ -0.0011541100000000, 0.0000000000000000, -0.0041782100000000 ] - [ -0.0008422100000000, 0.0001022900000000, -0.0022745000000000 ] - [ -0.0008422100000000, -0.0001022900000000, -0.0022745000000000 ] - [ -0.0039524100000000, 0.0000000000000000, -0.0139558500000000 ] - [ -0.0041753100000000, 0.0000097700000000, -0.0141443900000000 ] - [ -0.0041753100000000, -0.0000097700000000, -0.0141443900000000 ] - [ -0.0009125900000000, -0.0001376800000000, -0.0006575600000000 ] - [ -0.0009125900000000, 0.0001376800000000, -0.0006575600000000 ] - [ -0.0008718800000000, 0.0000000000000000, -0.0004969500000000 ] - [ 0.0007266500000000, -0.0000257200000000, 0.0013114400000000 ] - [ 0.0007266500000000, 0.0000257200000000, 0.0013114400000000 ] - [ 0.0006919300000000, 0.0000000000000000, 0.0014161800000000 ] - [ -0.0064517900000000, -0.0001105900000000, 0.0088941600000000 ] - [ -0.0064517900000000, 0.0001105900000000, 0.0088941600000000 ] - [ -0.0074800700000000, 0.0000000000000000, 0.0081222600000000 ] - [ 0.0082898900000000, 0.0000000000000000, -0.0173639200000000 ] - [ -0.0076830700000000, 0.0025899100000000, 0.0109922200000000 ] - [ -0.0076830700000000, -0.0025899100000000, 0.0109922200000000 ] - [ 0.0141342100000000, -0.0008797600000000, -0.0055643600000000 ] - [ 0.0141342100000000, 0.0008797600000000, -0.0055643600000000 ] - [ 0.0146434700000000, 0.0000000000000000, -0.0021354500000000 ] - [ -0.0078468300000000, 0.0000230900000000, 0.0118895100000000 ] - [ -0.0078468300000000, -0.0000230900000000, 0.0118895100000000 ] - [ -0.0075811100000000, 0.0000000000000000, 0.0120011300000000 ] - [ 0.0146617900000000, 0.0000000000000000, -0.0011889700000000 ] - [ 0.0148270100000000, -0.0002210900000000, -0.0010591900000000 ] - [ 0.0148270100000000, 0.0002210900000000, -0.0010591900000000 ] - [ 0.0004299800000000, 0.0002752900000000, 0.0035405500000000 ] - [ 0.0004299800000000, -0.0002752900000000, 0.0035405500000000 ] - [ 0.0005313600000000, 0.0000000000000000, 0.0012558500000000 ] - [ 0.0016344100000000, -0.0006519400000000, 0.0016624700000000 ] - [ 0.0016344100000000, 0.0006519400000000, 0.0016624700000000 ] - [ 0.0006398500000000, 0.0000000000000000, 0.0008435500000000 ] - [ 0.0037363100000000, -0.0003556700000000, -0.0051678100000000 ] - [ 0.0037363100000000, 0.0003556700000000, -0.0051678100000000 ] - [ 0.0005122100000000, 0.0000000000000000, -0.0011255200000000 ] - [ -0.0178902200000000, 0.0000000000000000, -0.0108009800000000 ] - [ 0.0000320400000000, -0.0019653800000000, -0.0009755200000000 ] - [ 0.0000320400000000, 0.0019653800000000, -0.0009755200000000 ] - [ 0.0097449900000000, 0.0000000000000000, 0.0084368500000000 ] - [ 0.0003782400000000, 0.0004641700000000, 0.0020667600000000 ] - [ 0.0003782400000000, -0.0004641700000000, 0.0020667600000000 ] - [ -0.0073717100000000, 0.0142058900000000, 0.0015078600000000 ] - [ -0.0073717100000000, -0.0142058900000000, 0.0015078600000000 ] - [ -0.0003311900000000, 0.0000000000000000, 0.0025921500000000 ] - [ 0.0106054700000000, -0.0154364600000000, -0.0089362600000000 ] - [ 0.0106054700000000, 0.0154364600000000, -0.0089362600000000 ] - [ 0.0026180700000000, 0.0000000000000000, -0.0037266500000000 ] - [ 0.0099474500000000, 0.0000000000000000, -0.0510856500000000 ] - [ 0.0022071500000000, -0.0008146200000000, -0.0036268500000000 ] - [ 0.0022071500000000, 0.0008146200000000, -0.0036268500000000 ] - [ -0.0227955400000000, 0.0000000000000000, 0.1719243900000000 ] - [ -0.0003148400000000, -0.0004045500000000, 0.0037156500000000 ] - [ -0.0003148400000000, 0.0004045500000000, 0.0037156500000000 ] - [ -0.0073929200000000, 0.0000000000000000, -0.0278519600000000 ] - [ 0.0002700400000000, 0.0006178600000000, -0.0031683300000000 ] - [ 0.0002700400000000, -0.0006178600000000, -0.0031683300000000 ] - [ -0.0014443700000000, 0.0010398000000000, -0.0003871400000000 ] - [ -0.0014443700000000, -0.0010398000000000, -0.0003871400000000 ] - [ 0.0007955300000000, 0.0000000000000000, 0.0006396900000000 ] - [ 0.0037666300000000, 0.0000000000000000, 0.0013645100000000 ] - [ 0.0014595400000000, -0.0010354700000000, 0.0010133500000000 ] - [ 0.0014595400000000, 0.0010354700000000, 0.0010133500000000 ] - [ -0.0016345300000000, 0.0000000000000000, 0.0018064300000000 ] - [ -0.0003730900000000, 0.0002025300000000, 0.0011008300000000 ] - [ -0.0003730900000000, -0.0002025300000000, 0.0011008300000000 ] - [ -0.0009777100000000, 0.0000000000000000, -0.0002156300000000 ] - [ -0.0011392600000000, 0.0002222500000000, -0.0000159500000000 ] - [ -0.0011392600000000, -0.0002222500000000, -0.0000159500000000 ] - [ 0.0008205400000000, 0.0000825900000000, -0.0008923900000000 ] - [ 0.0008205400000000, -0.0000825900000000, -0.0008923900000000 ] - [ 0.0004052300000000, 0.0000000000000000, -0.0006997200000000 ] - [ 0.0003290500000000, 0.0000900400000000, 0.0004827300000000 ] - [ 0.0003290500000000, -0.0000900400000000, 0.0004827300000000 ] - [ 0.0003418200000000, 0.0000000000000000, 0.0004202000000000 ] - [ 0.0002685400000000, 0.0000000000000000, 0.0018873700000000 ] - [ 0.0001121300000000, -0.0000854700000000, 0.0019130400000000 ] - [ 0.0001121300000000, 0.0000854700000000, 0.0019130400000000 ] - [ 0.0019862700000000, 0.0000000000000000, -0.0043193200000000 ] - [ 0.0019971000000000, -0.0000452600000000, -0.0043693500000000 ] - [ 0.0019971000000000, 0.0000452600000000, -0.0043693500000000 ] - [ 0.0012746100000000, 0.0000581500000000, -0.0016217300000000 ] - [ 0.0012746100000000, -0.0000581500000000, -0.0016217300000000 ] - [ 0.0014044700000000, 0.0000000000000000, -0.0016124100000000 ] - [ -0.0000074700000000, 0.0000712700000000, 0.0002404000000000 ] - [ -0.0000074700000000, -0.0000712700000000, 0.0002404000000000 ] - [ 0.0000041300000000, 0.0000000000000000, 0.0001291200000000 ] - [ 0.0011499500000000, -0.0000150600000000, -0.0025424700000000 ] - [ 0.0011499500000000, 0.0000150600000000, -0.0025424700000000 ] - [ 0.0011072600000000, 0.0000000000000000, -0.0024269200000000 ] - [ 0.0008921100000000, 0.0000000000000000, -0.0036988400000000 ] - [ 0.0002415600000000, -0.0006071200000000, -0.0008848300000000 ] - [ 0.0002415600000000, 0.0006071200000000, -0.0008848300000000 ]- atom: 88 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ -0.0041640200000000, 0.0000000000000000, 0.0002297100000000 ] - [ -0.0021859200000000, -0.0004987600000000, 0.0000708500000000 ] - [ -0.0021859200000000, 0.0004987600000000, 0.0000708500000000 ] - [ 0.0041919200000000, -0.0000048900000000, 0.0013458700000000 ] - [ 0.0041919200000000, 0.0000048900000000, 0.0013458700000000 ] - [ 0.0026627800000000, 0.0000000000000000, 0.0008703200000000 ] - [ 0.0023656500000000, -0.0014778400000000, -0.0004423600000000 ] - [ 0.0023656500000000, 0.0014778400000000, -0.0004423600000000 ] - [ 0.0013287200000000, 0.0000000000000000, 0.0002109500000000 ] - [ -0.0019235400000000, 0.0000000000000000, 0.0000128700000000 ] - [ -0.0011454300000000, -0.0002261400000000, 0.0002825100000000 ] - [ -0.0011454300000000, 0.0002261400000000, 0.0002825100000000 ] - [ -0.0034906000000000, 0.0012012900000000, -0.0018179800000000 ] - [ -0.0034906000000000, -0.0012012900000000, -0.0018179800000000 ] - [ -0.0025922300000000, 0.0000000000000000, -0.0016957700000000 ] - [ -0.0033542900000000, 0.0049144500000000, -0.0033317200000000 ] - [ -0.0033542900000000, -0.0049144500000000, -0.0033317200000000 ] - [ -0.0016774100000000, 0.0000000000000000, -0.0015785300000000 ] - [ -0.0029309100000000, 0.0078241000000000, -0.0111254200000000 ] - [ -0.0029309100000000, -0.0078241000000000, -0.0111254200000000 ] - [ -0.0049284900000000, 0.0000000000000000, -0.0137042400000000 ] - [ -0.0014466700000000, 0.0000000000000000, -0.0046977200000000 ] - [ 0.0001542900000000, -0.0012432000000000, -0.0012061600000000 ] - [ 0.0001542900000000, 0.0012432000000000, -0.0012061600000000 ] - [ 0.1037718900000000, 0.0000000000000000, 0.0728275500000000 ] - [ 0.0049094100000000, -0.0037175300000000, 0.0023415700000000 ] - [ 0.0049094100000000, 0.0037175300000000, 0.0023415700000000 ] - [ 0.0308111100000000, 0.0000000000000000, -0.0028067000000000 ] - [ -0.0035529300000000, -0.0009355300000000, 0.0092605000000000 ] - [ -0.0035529300000000, 0.0009355300000000, 0.0092605000000000 ] - [ -0.0025954700000000, 0.0000000000000000, -0.0035730300000000 ] - [ 0.0017481000000000, 0.0011094000000000, -0.0020528000000000 ] - [ 0.0017481000000000, -0.0011094000000000, -0.0020528000000000 ] - [ -0.0038836100000000, 0.0000000000000000, 0.0049819100000000 ] - [ -0.0009285000000000, 0.0008766400000000, 0.0004229100000000 ] - [ -0.0009285000000000, -0.0008766400000000, 0.0004229100000000 ] - [ -0.0101237500000000, 0.0000000000000000, -0.0154334000000000 ] - [ -0.0068627800000000, 0.0007845900000000, -0.0141186700000000 ] - [ -0.0068627800000000, -0.0007845900000000, -0.0141186700000000 ] - [ -0.0029075300000000, -0.0006254200000000, -0.0004983700000000 ] - [ -0.0029075300000000, 0.0006254200000000, -0.0004983700000000 ] - [ -0.0020522300000000, 0.0000000000000000, -0.0005470600000000 ] - [ -0.0013332900000000, -0.0006056000000000, 0.0011740000000000 ] - [ -0.0013332900000000, 0.0006056000000000, 0.0011740000000000 ] - [ -0.0005481100000000, 0.0000000000000000, 0.0012846500000000 ] - [ -0.0104207700000000, -0.0004040300000000, 0.0067437700000000 ] - [ -0.0104207700000000, 0.0004040300000000, 0.0067437700000000 ] - [ -0.0094504800000000, 0.0000000000000000, 0.0072213300000000 ] - [ 0.0210475100000000, 0.0000000000000000, -0.0014301900000000 ] - [ -0.0084795400000000, 0.0022195500000000, 0.0113980300000000 ] - [ -0.0084795400000000, -0.0022195500000000, 0.0113980300000000 ] - [ 0.0107714300000000, -0.0027715800000000, -0.0028686000000000 ] - [ 0.0107714300000000, 0.0027715800000000, -0.0028686000000000 ] - [ 0.0138007300000000, 0.0000000000000000, -0.0015688500000000 ] - [ -0.0053547300000000, 0.0005801800000000, 0.0124018300000000 ] - [ -0.0053547300000000, -0.0005801800000000, 0.0124018300000000 ] - [ -0.0066166500000000, 0.0000000000000000, 0.0121602500000000 ] - [ 0.0172990000000000, 0.0000000000000000, 0.0000885700000000 ] - [ 0.0162877000000000, -0.0002188500000000, -0.0002867900000000 ] - [ 0.0162877000000000, 0.0002188500000000, -0.0002867900000000 ] - [ 0.0022207500000000, -0.0007052300000000, 0.0025603200000000 ] - [ 0.0022207500000000, 0.0007052300000000, 0.0025603200000000 ] - [ 0.0012161600000000, 0.0000000000000000, 0.0011168900000000 ] - [ 0.0014891900000000, -0.0012651100000000, 0.0000935200000000 ] - [ 0.0014891900000000, 0.0012651100000000, 0.0000935200000000 ] - [ 0.0007836000000000, 0.0000000000000000, 0.0001548700000000 ] - [ 0.0010409600000000, -0.0009514300000000, -0.0011756100000000 ] - [ 0.0010409600000000, 0.0009514300000000, -0.0011756100000000 ] - [ -0.0000556100000000, 0.0000000000000000, -0.0000155800000000 ] - [ 0.0017250100000000, 0.0000000000000000, 0.0004580000000000 ] - [ 0.0007436600000000, 0.0008716900000000, -0.0003424300000000 ] - [ 0.0007436600000000, -0.0008716900000000, -0.0003424300000000 ] - [ 0.0105642100000000, 0.0000000000000000, 0.0074250400000000 ] - [ -0.0001425500000000, 0.0017115400000000, 0.0007112600000000 ] - [ -0.0001425500000000, -0.0017115400000000, 0.0007112600000000 ] - [ 0.0003676700000000, -0.0017391900000000, 0.0029752800000000 ] - [ 0.0003676700000000, 0.0017391900000000, 0.0029752800000000 ] - [ 0.0003097600000000, 0.0000000000000000, 0.0023231900000000 ] - [ 0.0035202400000000, -0.0108996500000000, -0.0043117400000000 ] - [ 0.0035202400000000, 0.0108996500000000, -0.0043117400000000 ] - [ 0.0020647000000000, 0.0000000000000000, -0.0042664400000000 ] - [ 0.0018124200000000, 0.0000000000000000, -0.0045058700000000 ] - [ 0.0004364300000000, 0.0002722100000000, -0.0015671400000000 ] - [ 0.0004364300000000, -0.0002722100000000, -0.0015671400000000 ] - [ -0.0057001400000000, 0.0000000000000000, 0.0075560100000000 ] - [ -0.0012733300000000, 0.0002309600000000, 0.0005262700000000 ] - [ -0.0012733300000000, -0.0002309600000000, 0.0005262700000000 ] - [ -0.1865990400000000, 0.0000000000000000, -0.0644399500000000 ] - [ -0.0036410700000000, -0.0011577500000000, -0.0038993200000000 ] - [ -0.0036410700000000, 0.0011577500000000, -0.0038993200000000 ] - [ 0.0041897600000000, -0.0001236300000000, 0.0022034400000000 ] - [ 0.0041897600000000, 0.0001236300000000, 0.0022034400000000 ] - [ 0.0031634400000000, 0.0000000000000000, 0.0017378000000000 ] - [ -0.0014120200000000, 0.0000000000000000, -0.0007552600000000 ] - [ -0.0010146200000000, -0.0001622000000000, -0.0001372600000000 ] - [ -0.0010146200000000, 0.0001622000000000, -0.0001372600000000 ] - [ 0.0103294700000000, 0.0000000000000000, -0.0041110500000000 ] - [ 0.0018965900000000, -0.0018662700000000, -0.0011927700000000 ] - [ 0.0018965900000000, 0.0018662700000000, -0.0011927700000000 ] - [ 0.0015246500000000, 0.0000000000000000, 0.0015168200000000 ] - [ 0.0006824300000000, -0.0023358300000000, 0.0025004200000000 ] - [ 0.0006824300000000, 0.0023358300000000, 0.0025004200000000 ] - [ 0.0007855700000000, 0.0011037400000000, 0.0003339000000000 ] - [ 0.0007855700000000, -0.0011037400000000, 0.0003339000000000 ] - [ 0.0002262600000000, 0.0000000000000000, -0.0002352000000000 ] - [ 0.0012585800000000, 0.0012377000000000, 0.0001008000000000 ] - [ 0.0012585800000000, -0.0012377000000000, 0.0001008000000000 ] - [ 0.0007870400000000, 0.0000000000000000, 0.0002139500000000 ] - [ 0.0011810700000000, 0.0000000000000000, 0.0016646400000000 ] - [ 0.0004174500000000, -0.0003590600000000, 0.0018513800000000 ] - [ 0.0004174500000000, 0.0003590600000000, 0.0018513800000000 ] - [ 0.0035494800000000, 0.0000000000000000, -0.0043030100000000 ] - [ 0.0024155700000000, -0.0002705900000000, -0.0044233800000000 ] - [ 0.0024155700000000, 0.0002705900000000, -0.0044233800000000 ] - [ 0.0026783400000000, 0.0000872900000000, -0.0018236500000000 ] - [ 0.0026783400000000, -0.0000872900000000, -0.0018236500000000 ] - [ 0.0023036100000000, 0.0000000000000000, -0.0016667300000000 ] - [ 0.0011890600000000, 0.0000761200000000, 0.0000104200000000 ] - [ 0.0011890600000000, -0.0000761200000000, 0.0000104200000000 ] - [ 0.0007906700000000, 0.0000000000000000, -0.0000074100000000 ] - [ 0.0029298400000000, -0.0000995600000000, -0.0017631900000000 ] - [ 0.0029298400000000, 0.0000995600000000, -0.0017631900000000 ] - [ 0.0022868800000000, 0.0000000000000000, -0.0019884700000000 ] - [ -0.0036285500000000, 0.0000000000000000, 0.0071914700000000 ] - [ -0.0026428900000000, -0.0006064200000000, 0.0001183200000000 ] - [ -0.0026428900000000, 0.0006064200000000, 0.0001183200000000 ]- atom: 88 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ 0.0033728800000000, 0.0000000000000000, -0.0000512700000000 ] - [ 0.0014103100000000, 0.0004971800000000, 0.0001064300000000 ] - [ 0.0014103100000000, -0.0004971800000000, 0.0001064300000000 ] - [ -0.0027677400000000, 0.0000053400000000, -0.0000672400000000 ] - [ -0.0027677400000000, -0.0000053400000000, -0.0000672400000000 ] - [ -0.0012385500000000, 0.0000000000000000, 0.0004190600000000 ] - [ -0.0033661600000000, 0.0012060300000000, 0.0005359600000000 ] - [ -0.0033661600000000, -0.0012060300000000, 0.0005359600000000 ] - [ -0.0021243900000000, 0.0000000000000000, -0.0000359000000000 ] - [ 0.0033632200000000, 0.0000000000000000, 0.0012792100000000 ] - [ 0.0025855000000000, 0.0002257000000000, 0.0010100100000000 ] - [ 0.0025855000000000, -0.0002257000000000, 0.0010100100000000 ] - [ 0.0023002800000000, -0.0011994700000000, -0.0001818800000000 ] - [ 0.0023002800000000, 0.0011994700000000, -0.0001818800000000 ] - [ 0.0014009500000000, 0.0000000000000000, -0.0003023900000000 ] - [ 0.0021941900000000, -0.0049062600000000, 0.0009452500000000 ] - [ 0.0021941900000000, 0.0049062600000000, 0.0009452500000000 ] - [ 0.0005149000000000, 0.0000000000000000, -0.0008145200000000 ] - [ -0.0062212300000000, -0.0077612500000000, -0.0171172000000000 ] - [ -0.0062212300000000, 0.0077612500000000, -0.0171172000000000 ] - [ -0.0043028500000000, 0.0000000000000000, -0.0145526400000000 ] - [ -0.0002228600000000, 0.0000000000000000, 0.0034730000000000 ] - [ -0.0018217400000000, 0.0012403600000000, 0.0000127400000000 ] - [ -0.0018217400000000, -0.0012403600000000, 0.0000127400000000 ] - [ -0.0980829900000000, 0.0000000000000000, -0.0651964000000000 ] - [ -0.0031761200000000, 0.0037206900000000, 0.0007602400000000 ] - [ -0.0031761200000000, -0.0037206900000000, 0.0007602400000000 ] - [ -0.0451664800000000, 0.0000000000000000, 0.0176347000000000 ] - [ -0.0113184600000000, 0.0010030400000000, 0.0068255200000000 ] - [ -0.0113184600000000, -0.0010030400000000, 0.0068255200000000 ] - [ 0.0013314000000000, 0.0000000000000000, 0.0015636000000000 ] - [ -0.0029686000000000, -0.0011112300000000, 0.0000596900000000 ] - [ -0.0029686000000000, 0.0011112300000000, 0.0000596900000000 ] - [ 0.0027318100000000, 0.0000000000000000, -0.0074269100000000 ] - [ -0.0002328300000000, -0.0008813400000000, -0.0028340200000000 ] - [ -0.0002328300000000, 0.0008813400000000, -0.0028340200000000 ] - [ 0.0009004700000000, 0.0000000000000000, -0.0128073800000000 ] - [ -0.0023702200000000, -0.0007895400000000, -0.0141335200000000 ] - [ -0.0023702200000000, 0.0007895400000000, -0.0141335200000000 ] - [ 0.0012290600000000, 0.0006263700000000, -0.0006913800000000 ] - [ 0.0012290600000000, -0.0006263700000000, -0.0006913800000000 ] - [ 0.0003735500000000, 0.0000000000000000, -0.0006396800000000 ] - [ 0.0030723800000000, 0.0006085300000000, 0.0019201800000000 ] - [ 0.0030723800000000, -0.0006085300000000, 0.0019201800000000 ] - [ 0.0022856400000000, 0.0000000000000000, 0.0018100700000000 ] - [ -0.0044270900000000, 0.0004061700000000, 0.0093442200000000 ] - [ -0.0044270900000000, -0.0004061700000000, 0.0093442200000000 ] - [ -0.0053907400000000, 0.0000000000000000, 0.0088673400000000 ] - [ -0.0353720300000000, 0.0000000000000000, 0.0253271600000000 ] - [ -0.0064445500000000, -0.0022158100000000, 0.0126889700000000 ] - [ -0.0064445500000000, 0.0022158100000000, 0.0126889700000000 ] - [ 0.0192245300000000, 0.0028814600000000, 0.0010882600000000 ] - [ 0.0192245300000000, -0.0028814600000000, 0.0010882600000000 ] - [ 0.0162773900000000, 0.0000000000000000, -0.0002497700000000 ] - [ -0.0095696300000000, -0.0005773500000000, 0.0116949700000000 ] - [ -0.0095696300000000, 0.0005773500000000, 0.0116949700000000 ] - [ -0.0083080100000000, 0.0000000000000000, 0.0119340200000000 ] - [ 0.0127866400000000, 0.0000000000000000, -0.0019005300000000 ] - [ 0.0137924600000000, 0.0002282300000000, -0.0015282000000000 ] - [ 0.0137924600000000, -0.0002282300000000, -0.0015282000000000 ] - [ -0.0018887700000000, 0.0007053300000000, -0.0016419900000000 ] - [ -0.0018887700000000, -0.0007053300000000, -0.0016419900000000 ] - [ -0.0008844600000000, 0.0000000000000000, -0.0001975400000000 ] - [ -0.0009822100000000, 0.0012582600000000, 0.0008326300000000 ] - [ -0.0009822100000000, -0.0012582600000000, 0.0008326300000000 ] - [ -0.0002719400000000, 0.0000000000000000, 0.0007690600000000 ] - [ -0.0027245500000000, 0.0009418400000000, 0.0019782000000000 ] - [ -0.0027245500000000, -0.0009418400000000, 0.0019782000000000 ] - [ -0.0016185000000000, 0.0000000000000000, 0.0008148900000000 ] - [ -0.0009357000000000, 0.0000000000000000, -0.0015128000000000 ] - [ 0.0000437100000000, -0.0008687900000000, -0.0007127600000000 ] - [ 0.0000437100000000, 0.0008687900000000, -0.0007127600000000 ] - [ -0.0100537000000000, 0.0000000000000000, -0.0067055600000000 ] - [ 0.0005948000000000, -0.0017104300000000, -0.0000166500000000 ] - [ 0.0005948000000000, 0.0017104300000000, -0.0000166500000000 ] - [ -0.0001384400000000, 0.0017338000000000, 0.0009981100000000 ] - [ -0.0001384400000000, -0.0017338000000000, 0.0009981100000000 ] - [ -0.0000817700000000, 0.0000000000000000, 0.0016470100000000 ] - [ 0.0003284500000000, 0.0108353200000000, -0.0045804900000000 ] - [ 0.0003284500000000, -0.0108353200000000, -0.0045804900000000 ] - [ 0.0018180500000000, 0.0000000000000000, -0.0046126900000000 ] - [ 0.0009674600000000, 0.0000000000000000, 0.0013383700000000 ] - [ 0.0023628200000000, -0.0002809600000000, -0.0016322500000000 ] - [ 0.0023628200000000, 0.0002809600000000, -0.0016322500000000 ] - [ 0.0055712300000000, 0.0000000000000000, -0.0073465600000000 ] - [ 0.0012127700000000, -0.0002304200000000, -0.0003479100000000 ] - [ 0.0012127700000000, 0.0002304200000000, -0.0003479100000000 ] - [ 0.1839039400000000, 0.0000000000000000, 0.0564012500000000 ] - [ 0.0054315500000000, 0.0011544500000000, -0.0010240500000000 ] - [ 0.0054315500000000, -0.0011544500000000, -0.0010240500000000 ] - [ -0.0026635200000000, 0.0001223700000000, -0.0007228800000000 ] - [ -0.0026635200000000, -0.0001223700000000, -0.0007228800000000 ] - [ -0.0016326900000000, 0.0000000000000000, -0.0002543000000000 ] - [ 0.0017665100000000, 0.0000000000000000, 0.0017030500000000 ] - [ 0.0013586800000000, 0.0001628900000000, 0.0010639100000000 ] - [ 0.0013586800000000, -0.0001628900000000, 0.0010639100000000 ] - [ -0.0099147600000000, 0.0000000000000000, 0.0050808600000000 ] - [ -0.0013889800000000, 0.0018757300000000, 0.0021287900000000 ] - [ -0.0013889800000000, -0.0018757300000000, 0.0021287900000000 ] - [ -0.0031854500000000, 0.0000000000000000, -0.0007408400000000 ] - [ -0.0023571200000000, 0.0023483500000000, -0.0017238000000000 ] - [ -0.0023571200000000, -0.0023483500000000, -0.0017238000000000 ] - [ 0.0000094500000000, -0.0011000500000000, -0.0013886800000000 ] - [ 0.0000094500000000, 0.0011000500000000, -0.0013886800000000 ] - [ 0.0005680600000000, 0.0000000000000000, -0.0008180600000000 ] - [ -0.0008081400000000, -0.0012438900000000, 0.0005959700000000 ] - [ -0.0008081400000000, 0.0012438900000000, 0.0005959700000000 ] - [ -0.0003341900000000, 0.0000000000000000, 0.0004814300000000 ] - [ -0.0009498300000000, 0.0000000000000000, 0.0023133100000000 ] - [ -0.0001859500000000, 0.0003598000000000, 0.0021209500000000 ] - [ -0.0001859500000000, -0.0003598000000000, 0.0021209500000000 ] - [ 0.0003245000000000, 0.0000000000000000, -0.0045744300000000 ] - [ 0.0014655800000000, 0.0002720500000000, -0.0044525500000000 ] - [ 0.0014655800000000, -0.0002720500000000, -0.0044525500000000 ] - [ 0.0001265900000000, -0.0000878400000000, -0.0013966200000000 ] - [ 0.0001265900000000, 0.0000878400000000, -0.0013966200000000 ] - [ 0.0004982300000000, 0.0000000000000000, -0.0015482400000000 ] - [ -0.0012541800000000, -0.0000765800000000, 0.0001713900000000 ] - [ -0.0012541800000000, 0.0000765800000000, 0.0001713900000000 ] - [ -0.0008550200000000, 0.0000000000000000, 0.0001877100000000 ] - [ -0.0011590400000000, 0.0000975600000000, -0.0031549600000000 ] - [ -0.0011590400000000, -0.0000975600000000, -0.0031549600000000 ] - [ -0.0005154900000000, 0.0000000000000000, -0.0029327100000000 ] - [ 0.0052562600000000, 0.0000000000000000, -0.0056423100000000 ] - [ 0.0042068200000000, 0.0006077200000000, 0.0013758200000000 ] - [ 0.0042068200000000, -0.0006077200000000, 0.0013758200000000 ]- atom: 88 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003816900000000, 0.0005428400000000, 0.0000876600000000 ] - [ -0.0006202800000000, -0.0003274700000000, 0.0000759200000000 ] - [ -0.0001568200000000, -0.0003316900000000, 0.0001000900000000 ] - [ 0.0005334400000000, 0.0004271200000000, 0.0008766200000000 ] - [ 0.0008848800000000, 0.0004485200000000, 0.0004095700000000 ] - [ 0.0007128300000000, -0.0009977700000000, 0.0006453300000000 ] - [ 0.0040418000000000, 0.0078077200000000, 0.0018893500000000 ] - [ -0.0051708600000000, 0.0080976500000000, -0.0018263500000000 ] - [ -0.0003948000000000, -0.0020407900000000, 0.0000878400000000 ] - [ 0.0007240400000000, 0.0004501700000000, 0.0006478500000000 ] - [ 0.0006399100000000, -0.0002248200000000, 0.0006346900000000 ] - [ 0.0008019000000000, -0.0002279400000000, 0.0006587200000000 ] - [ -0.0001615900000000, 0.0004358000000000, -0.0014446800000000 ] - [ -0.0010266000000000, 0.0004544800000000, -0.0005397200000000 ] - [ -0.0005991400000000, -0.0008446400000000, -0.0009943600000000 ] - [ 0.0008079700000000, 0.0005090800000000, 0.0007654100000000 ] - [ -0.0019660500000000, 0.0005763100000000, -0.0031748900000000 ] - [ -0.0005796400000000, -0.0012422700000000, -0.0011994600000000 ] - [ -0.0018831500000000, 0.0023170500000000, -0.0145684300000000 ] - [ -0.0073735700000000, 0.0023813700000000, -0.0137077500000000 ] - [ -0.0046268100000000, -0.0019756900000000, -0.0141309500000000 ] - [ -0.0008256300000000, 0.0011807500000000, -0.0005810400000000 ] - [ -0.0018785400000000, -0.0005034000000000, -0.0006238600000000 ] - [ 0.0001867400000000, -0.0005204000000000, -0.0005611100000000 ] - [ 0.0005648500000000, 0.0173883500000000, 0.0013039900000000 ] - [ -0.0004989400000000, -0.0036532500000000, 0.0005459200000000 ] - [ 0.0022108100000000, -0.0036520500000000, 0.0025382100000000 ] - [ -0.0075133000000000, 0.0139331400000000, 0.0080525500000000 ] - [ -0.0079203800000000, -0.0059246700000000, 0.0085801100000000 ] - [ -0.0069496500000000, -0.0059211200000000, 0.0075075200000000 ] - [ -0.0006383100000000, 0.0016919100000000, -0.0009986100000000 ] - [ -0.0003246800000000, -0.0008035100000000, 0.0005329900000000 ] - [ -0.0008897000000000, -0.0008067300000000, -0.0025098200000000 ] - [ -0.0005810300000000, 0.0008850900000000, -0.0012083100000000 ] - [ 0.0002910200000000, -0.0004350900000000, -0.0021125800000000 ] - [ -0.0014433600000000, -0.0004357800000000, -0.0002983300000000 ] - [ -0.0046201300000000, 0.0012205600000000, -0.0141280800000000 ] - [ -0.0029787500000000, -0.0005992400000000, -0.0143656400000000 ] - [ -0.0062464000000000, -0.0005957400000000, -0.0138914700000000 ] - [ -0.0011350700000000, 0.0003454900000000, -0.0007327300000000 ] - [ -0.0005414600000000, 0.0003504700000000, -0.0004539700000000 ] - [ -0.0008372000000000, -0.0007063300000000, -0.0005928100000000 ] - [ 0.0007471600000000, 0.0002581300000000, 0.0017167200000000 ] - [ 0.0009896800000000, 0.0002614100000000, 0.0013693900000000 ] - [ 0.0008666200000000, -0.0005102200000000, 0.0015454300000000 ] - [ -0.0074185400000000, 0.0003473600000000, 0.0079681600000000 ] - [ -0.0074215800000000, 0.0003489500000000, 0.0081249300000000 ] - [ -0.0074202700000000, -0.0007016900000000, 0.0080447000000000 ] - [ -0.0075294800000000, -0.0060166000000000, 0.0120790700000000 ] - [ -0.0068731000000000, 0.0010916100000000, 0.0118079500000000 ] - [ -0.0080369900000000, 0.0011072000000000, 0.0122891600000000 ] - [ 0.0079943600000000, 0.0061361100000000, 0.0036669100000000 ] - [ 0.0221809600000000, 0.0061742700000000, -0.0055421900000000 ] - [ 0.0150456400000000, 0.0033166500000000, -0.0009038500000000 ] - [ -0.0066118200000000, -0.0003968100000000, 0.0120611700000000 ] - [ -0.0083244700000000, -0.0004031800000000, 0.0120369100000000 ] - [ -0.0074635700000000, 0.0007441500000000, 0.0120472800000000 ] - [ 0.0150424100000000, -0.0005748700000000, -0.0009060900000000 ] - [ 0.0147365600000000, 0.0002711200000000, -0.0010319600000000 ] - [ 0.0153413700000000, 0.0002659900000000, -0.0007837800000000 ] - [ -0.0002883900000000, -0.0000160700000000, -0.0002835500000000 ] - [ 0.0006157600000000, -0.0000262800000000, 0.0011994700000000 ] - [ 0.0001668400000000, 0.0002537800000000, 0.0004602500000000 ] - [ -0.0004220200000000, -0.0002254600000000, 0.0005143900000000 ] - [ 0.0009312000000000, -0.0002361500000000, 0.0004140700000000 ] - [ 0.0002574400000000, 0.0003359000000000, 0.0004634100000000 ] - [ -0.0021501500000000, -0.0002870800000000, 0.0014433200000000 ] - [ 0.0004773400000000, -0.0002949200000000, -0.0006446100000000 ] - [ -0.0008321300000000, 0.0003425400000000, 0.0003956200000000 ] - [ 0.0003863400000000, -0.0009231900000000, -0.0005338500000000 ] - [ 0.0006295200000000, 0.0004260700000000, -0.0003970800000000 ] - [ 0.0001621900000000, 0.0004344600000000, -0.0006566400000000 ] - [ 0.0001597600000000, -0.0000457300000000, 0.0003039100000000 ] - [ 0.0007297700000000, 0.0009386500000000, 0.0006330200000000 ] - [ -0.0002679300000000, 0.0009489500000000, 0.0000633000000000 ] - [ 0.0001632700000000, -0.0005729800000000, 0.0019013300000000 ] - [ 0.0000641800000000, -0.0005999000000000, 0.0020648000000000 ] - [ 0.0001158200000000, 0.0011011100000000, 0.0019849100000000 ] - [ -0.0052766600000000, 0.0027306700000000, -0.0071423600000000 ] - [ 0.0092612000000000, 0.0027494600000000, -0.0016662700000000 ] - [ 0.0019410800000000, 0.0020114100000000, -0.0044383000000000 ] - [ 0.0013862500000000, 0.0003436600000000, -0.0015657400000000 ] - [ 0.0018931800000000, 0.0008318900000000, -0.0025729000000000 ] - [ 0.0009208800000000, 0.0008338100000000, -0.0006541100000000 ] - [ -0.0000293800000000, -0.0026290600000000, 0.0000553200000000 ] - [ 0.0001565100000000, 0.0004637200000000, 0.0007409400000000 ] - [ -0.0002140000000000, 0.0004657200000000, -0.0005567700000000 ] - [ 0.0015785300000000, -0.0542186800000000, -0.0021307400000000 ] - [ 0.0020554700000000, 0.0018883700000000, -0.0020178300000000 ] - [ -0.0002545300000000, 0.0018861900000000, -0.0028925800000000 ] - [ 0.0003893700000000, -0.0001090400000000, 0.0005926500000000 ] - [ 0.0011315500000000, -0.0001113400000000, 0.0008857400000000 ] - [ 0.0007656900000000, 0.0001922400000000, 0.0007415600000000 ] - [ 0.0001759000000000, -0.0004442500000000, 0.0004698700000000 ] - [ 0.0001540700000000, 0.0002356200000000, 0.0004774800000000 ] - [ 0.0001889300000000, 0.0002381000000000, 0.0004471700000000 ] - [ 0.0002554400000000, -0.0023759500000000, 0.0004684100000000 ] - [ -0.0010799900000000, 0.0013013600000000, 0.0017119000000000 ] - [ 0.0015827000000000, 0.0012892200000000, -0.0007719200000000 ] - [ -0.0008335900000000, -0.0018014300000000, 0.0003848100000000 ] - [ -0.0022109300000000, 0.0018261300000000, -0.0009171300000000 ] - [ 0.0005310400000000, 0.0018035500000000, 0.0016908100000000 ] - [ 0.0006727200000000, -0.0006454800000000, -0.0000568400000000 ] - [ 0.0001196000000000, -0.0006567800000000, -0.0010019700000000 ] - [ 0.0003956400000000, 0.0014186200000000, -0.0005284200000000 ] - [ 0.0003324500000000, -0.0004415000000000, 0.0003251100000000 ] - [ 0.0001187800000000, -0.0004453800000000, 0.0003714700000000 ] - [ 0.0002257000000000, 0.0008781700000000, 0.0003477700000000 ] - [ 0.0001175300000000, -0.0004974300000000, 0.0019878300000000 ] - [ -0.0001806300000000, 0.0002407400000000, 0.0018983300000000 ] - [ 0.0004092400000000, 0.0002426800000000, 0.0020721000000000 ] - [ 0.0019414200000000, -0.0003976000000000, -0.0044375500000000 ] - [ 0.0016909100000000, 0.0001999800000000, -0.0044278000000000 ] - [ 0.0021884200000000, 0.0002010600000000, -0.0044473900000000 ] - [ 0.0014669900000000, -0.0000975400000000, -0.0016017100000000 ] - [ 0.0013370200000000, -0.0000986400000000, -0.0016196100000000 ] - [ 0.0014001100000000, 0.0002037100000000, -0.0016079700000000 ] - [ 0.0000369700000000, -0.0000788200000000, 0.0000865900000000 ] - [ -0.0001042400000000, -0.0000801000000000, 0.0000953100000000 ] - [ -0.0000331800000000, 0.0001589100000000, 0.0000902800000000 ] - [ 0.0009809600000000, -0.0000884100000000, -0.0024765300000000 ] - [ 0.0007837500000000, -0.0000898500000000, -0.0024419700000000 ] - [ 0.0008844700000000, 0.0001840000000000, -0.0024606700000000 ] - [ 0.0008125700000000, -0.0029999000000000, 0.0007989100000000 ] - [ 0.0006161700000000, 0.0007721400000000, 0.0000091000000000 ] - [ 0.0009374500000000, 0.0007693400000000, 0.0014743100000000 ]- atom: 88 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ -0.0006108700000000, 0.0000000000000000, 0.0004655900000000 ] - [ -0.0005703200000000, -0.0001499600000000, 0.0002553400000000 ] - [ -0.0005703200000000, 0.0001499600000000, 0.0002553400000000 ] - [ 0.0023566000000000, 0.0007165300000000, -0.0025443800000000 ] - [ 0.0023566000000000, -0.0007165300000000, -0.0025443800000000 ] - [ 0.0010832400000000, 0.0000000000000000, 0.0002576900000000 ] - [ 0.0000204100000000, 0.0005726900000000, 0.0037690100000000 ] - [ 0.0000204100000000, -0.0005726900000000, 0.0037690100000000 ] - [ -0.0002623600000000, 0.0000000000000000, 0.0003017300000000 ] - [ -0.0005868600000000, 0.0000000000000000, 0.0002111700000000 ] - [ 0.0000871700000000, -0.0002268000000000, 0.0004642200000000 ] - [ 0.0000871700000000, 0.0002268000000000, 0.0004642200000000 ] - [ -0.0003322800000000, 0.0011168900000000, -0.0038378700000000 ] - [ -0.0003322800000000, -0.0011168900000000, -0.0038378700000000 ] - [ -0.0005962400000000, 0.0000000000000000, -0.0017286800000000 ] - [ -0.0044990700000000, 0.0049782600000000, -0.0023306500000000 ] - [ -0.0044990700000000, -0.0049782600000000, -0.0023306500000000 ] - [ -0.0012087700000000, 0.0000000000000000, -0.0009533800000000 ] - [ -0.0017978700000000, 0.0011369500000000, -0.0087326100000000 ] - [ -0.0017978700000000, -0.0011369500000000, -0.0087326100000000 ] - [ -0.0032821300000000, 0.0000000000000000, -0.0130726000000000 ] - [ -0.0026219500000000, 0.0000000000000000, -0.0170480900000000 ] - [ 0.0004372300000000, -0.0013060100000000, -0.0025829000000000 ] - [ 0.0004372300000000, 0.0013060100000000, -0.0025829000000000 ] - [ 0.0328269500000000, 0.0000000000000000, 0.0562601900000000 ] - [ 0.0021788600000000, -0.0053635100000000, 0.0039718200000000 ] - [ 0.0021788600000000, 0.0053635100000000, 0.0039718200000000 ] - [ -0.0008559100000000, 0.0000000000000000, 0.0065098500000000 ] - [ -0.0074399800000000, 0.0058402700000000, 0.0089296000000000 ] - [ -0.0074399800000000, -0.0058402700000000, 0.0089296000000000 ] - [ -0.0093553600000000, 0.0000000000000000, -0.0054787700000000 ] - [ -0.0007544800000000, 0.0007774800000000, -0.0012567600000000 ] - [ -0.0007544800000000, -0.0007774800000000, -0.0012567600000000 ] - [ 0.0001438000000000, 0.0000000000000000, -0.0032010800000000 ] - [ -0.0006331300000000, -0.0000842500000000, -0.0011040100000000 ] - [ -0.0006331300000000, 0.0000842500000000, -0.0011040100000000 ] - [ -0.0060023600000000, 0.0000000000000000, -0.0124419400000000 ] - [ -0.0050951000000000, 0.0001137600000000, -0.0140582300000000 ] - [ -0.0050951000000000, -0.0001137600000000, -0.0140582300000000 ] - [ -0.0018115100000000, -0.0004016800000000, -0.0011289000000000 ] - [ -0.0018115100000000, 0.0004016800000000, -0.0011289000000000 ] - [ -0.0013663800000000, 0.0000000000000000, -0.0006793000000000 ] - [ 0.0005994100000000, -0.0000093600000000, 0.0015215300000000 ] - [ 0.0005994100000000, 0.0000093600000000, 0.0015215300000000 ] - [ 0.0005920900000000, 0.0000000000000000, 0.0014632500000000 ] - [ -0.0081750800000000, -0.0001133000000000, 0.0077996900000000 ] - [ -0.0081750800000000, 0.0001133000000000, 0.0077996900000000 ] - [ -0.0078225200000000, 0.0000000000000000, 0.0078860300000000 ] - [ -0.0169831500000000, 0.0000000000000000, -0.0008103400000000 ] - [ -0.0078684400000000, 0.0000437900000000, 0.0100019100000000 ] - [ -0.0078684400000000, -0.0000437900000000, 0.0100019100000000 ] - [ 0.0060097900000000, 0.0127539600000000, 0.0008463500000000 ] - [ 0.0060097900000000, -0.0127539600000000, 0.0008463500000000 ] - [ 0.0141708800000000, 0.0000000000000000, -0.0017122800000000 ] - [ -0.0070370200000000, 0.0001101500000000, 0.0120071900000000 ] - [ -0.0070370200000000, -0.0001101500000000, 0.0120071900000000 ] - [ -0.0072909600000000, 0.0000000000000000, 0.0120792100000000 ] - [ 0.0155234000000000, 0.0000000000000000, -0.0007363800000000 ] - [ 0.0153054600000000, -0.0000092100000000, -0.0007834500000000 ] - [ 0.0153054600000000, 0.0000092100000000, -0.0007834500000000 ] - [ 0.0014959600000000, -0.0007761500000000, 0.0026676100000000 ] - [ 0.0014959600000000, 0.0007761500000000, 0.0026676100000000 ] - [ 0.0004056300000000, 0.0000000000000000, 0.0007963700000000 ] - [ 0.0010023700000000, -0.0002807500000000, -0.0018090500000000 ] - [ 0.0010023700000000, 0.0002807500000000, -0.0018090500000000 ] - [ 0.0003119100000000, 0.0000000000000000, -0.0002505100000000 ] - [ -0.0023400400000000, -0.0000557100000000, 0.0020254900000000 ] - [ -0.0023400400000000, 0.0000557100000000, 0.0020254900000000 ] - [ -0.0012988300000000, 0.0000000000000000, 0.0009023900000000 ] - [ 0.0020505300000000, 0.0000000000000000, 0.0013491900000000 ] - [ 0.0003541700000000, 0.0004820900000000, -0.0001856000000000 ] - [ 0.0003541700000000, -0.0004820900000000, -0.0001856000000000 ] - [ 0.0106067900000000, 0.0000000000000000, 0.0099389900000000 ] - [ 0.0000787700000000, 0.0017152300000000, 0.0007574600000000 ] - [ 0.0000787700000000, -0.0017152300000000, 0.0007574600000000 ] - [ 0.0004224400000000, -0.0018873700000000, 0.0034320900000000 ] - [ 0.0004224400000000, 0.0018873700000000, 0.0034320900000000 ] - [ 0.0000339500000000, 0.0000000000000000, 0.0023223600000000 ] - [ 0.0083124600000000, -0.0124572800000000, -0.0052577300000000 ] - [ 0.0083124600000000, 0.0124572800000000, -0.0052577300000000 ] - [ 0.0024660900000000, 0.0000000000000000, -0.0050468900000000 ] - [ -0.0095745100000000, 0.0000000000000000, 0.0199757300000000 ] - [ 0.0000659800000000, -0.0006244900000000, 0.0003768700000000 ] - [ 0.0000659800000000, 0.0006244900000000, 0.0003768700000000 ] - [ 0.0053969100000000, 0.0000000000000000, 0.0249674600000000 ] - [ -0.0002050400000000, 0.0006205500000000, 0.0006783900000000 ] - [ -0.0002050400000000, -0.0006205500000000, 0.0006783900000000 ] - [ -0.0328955700000000, 0.0000000000000000, -0.1133971100000000 ] - [ 0.0001343700000000, -0.0002669500000000, -0.0048589200000000 ] - [ 0.0001343700000000, 0.0002669500000000, -0.0048589200000000 ] - [ 0.0015239000000000, -0.0001618300000000, 0.0013755200000000 ] - [ 0.0015239000000000, 0.0001618300000000, 0.0013755200000000 ] - [ 0.0011487200000000, 0.0000000000000000, 0.0009815300000000 ] - [ -0.0001559900000000, 0.0000000000000000, 0.0036371400000000 ] - [ -0.0000733600000000, 0.0000366100000000, 0.0006382200000000 ] - [ -0.0000733600000000, -0.0000366100000000, 0.0006382200000000 ] - [ -0.0025544900000000, 0.0000000000000000, 0.0003426000000000 ] - [ 0.0005557700000000, -0.0003403100000000, -0.0000100100000000 ] - [ 0.0005557700000000, 0.0003403100000000, -0.0000100100000000 ] - [ 0.0018137800000000, 0.0000000000000000, -0.0019801500000000 ] - [ -0.0005177100000000, -0.0002049800000000, 0.0003017500000000 ] - [ -0.0005177100000000, 0.0002049800000000, 0.0003017500000000 ] - [ 0.0009973100000000, 0.0013460400000000, 0.0000626100000000 ] - [ 0.0009973100000000, -0.0013460400000000, 0.0000626100000000 ] - [ 0.0005525900000000, 0.0000000000000000, -0.0003560100000000 ] - [ 0.0001849400000000, -0.0001103700000000, 0.0005199400000000 ] - [ 0.0001849400000000, 0.0001103700000000, 0.0005199400000000 ] - [ 0.0003288600000000, 0.0000000000000000, 0.0003730500000000 ] - [ 0.0008794400000000, 0.0000000000000000, 0.0029381200000000 ] - [ 0.0003098200000000, -0.0001686700000000, 0.0021263100000000 ] - [ 0.0003098200000000, 0.0001686700000000, 0.0021263100000000 ] - [ 0.0019835400000000, 0.0000000000000000, -0.0045148000000000 ] - [ 0.0020284600000000, -0.0000143400000000, -0.0044399700000000 ] - [ 0.0020284600000000, 0.0000143400000000, -0.0044399700000000 ] - [ 0.0018807200000000, 0.0000212700000000, -0.0016915000000000 ] - [ 0.0018807200000000, -0.0000212700000000, -0.0016915000000000 ] - [ 0.0017210200000000, 0.0000000000000000, -0.0016500100000000 ] - [ 0.0004236800000000, 0.0000189500000000, 0.0002796700000000 ] - [ 0.0004236800000000, -0.0000189500000000, 0.0002796700000000 ] - [ 0.0002367400000000, 0.0000000000000000, 0.0001288100000000 ] - [ 0.0012761100000000, 0.0000307500000000, -0.0023890500000000 ] - [ 0.0012761100000000, -0.0000307500000000, -0.0023890500000000 ] - [ 0.0011497700000000, 0.0000000000000000, -0.0023645400000000 ] - [ 0.0103137300000000, 0.0000000000000000, 0.0196112400000000 ] - [ 0.0009007200000000, -0.0003104700000000, 0.0010546100000000 ] - [ 0.0009007200000000, 0.0003104700000000, 0.0010546100000000 ]- atom: 88 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0001787400000000, 0.0000000000000000, -0.0002951800000000 ] - [ -0.0002200400000000, 0.0001498000000000, -0.0000815000000000 ] - [ -0.0002200400000000, -0.0001498000000000, -0.0000815000000000 ] - [ -0.0009085700000000, -0.0006993400000000, 0.0038556300000000 ] - [ -0.0009085700000000, 0.0006993400000000, 0.0038556300000000 ] - [ 0.0003591900000000, 0.0000000000000000, 0.0010397500000000 ] - [ -0.0008546500000000, -0.0006340100000000, -0.0036237000000000 ] - [ -0.0008546500000000, 0.0006340100000000, -0.0036237000000000 ] - [ -0.0005137300000000, 0.0000000000000000, -0.0001276600000000 ] - [ 0.0020179500000000, 0.0000000000000000, 0.0010829400000000 ] - [ 0.0013424600000000, 0.0002276000000000, 0.0008280800000000 ] - [ 0.0013424600000000, -0.0002276000000000, 0.0008280800000000 ] - [ -0.0008935100000000, -0.0011083300000000, 0.0018461300000000 ] - [ -0.0008935100000000, 0.0011083300000000, 0.0018461300000000 ] - [ -0.0006200700000000, 0.0000000000000000, -0.0002674600000000 ] - [ 0.0033567100000000, -0.0049952000000000, -0.0000409300000000 ] - [ 0.0033567100000000, 0.0049952000000000, -0.0000409300000000 ] - [ 0.0000388900000000, 0.0000000000000000, -0.0014433900000000 ] - [ -0.0074803400000000, -0.0011698000000000, -0.0195764200000000 ] - [ -0.0074803400000000, 0.0011698000000000, -0.0195764200000000 ] - [ -0.0059853400000000, 0.0000000000000000, -0.0152011200000000 ] - [ 0.0008497800000000, 0.0000000000000000, 0.0159333400000000 ] - [ -0.0021229900000000, 0.0012999400000000, 0.0014139600000000 ] - [ -0.0021229900000000, -0.0012999400000000, 0.0014139600000000 ] - [ -0.0285410000000000, 0.0000000000000000, -0.0520444000000000 ] - [ -0.0004373600000000, 0.0054076100000000, -0.0008788900000000 ] - [ -0.0004373600000000, -0.0054076100000000, -0.0008788900000000 ] - [ -0.0128239400000000, 0.0000000000000000, 0.0077563100000000 ] - [ -0.0073877000000000, -0.0059060100000000, 0.0071424700000000 ] - [ -0.0073877000000000, 0.0059060100000000, 0.0071424700000000 ] - [ 0.0082607900000000, 0.0000000000000000, 0.0035009700000000 ] - [ -0.0004315100000000, -0.0007821300000000, -0.0007516200000000 ] - [ -0.0004315100000000, 0.0007821300000000, -0.0007516200000000 ] - [ -0.0013177500000000, 0.0000000000000000, 0.0008657400000000 ] - [ -0.0005308000000000, 0.0000868400000000, -0.0012767800000000 ] - [ -0.0005308000000000, -0.0000868400000000, -0.0012767800000000 ] - [ -0.0032577800000000, 0.0000000000000000, -0.0158362500000000 ] - [ -0.0041610000000000, -0.0001099600000000, -0.0141952200000000 ] - [ -0.0041610000000000, 0.0001099600000000, -0.0141952200000000 ] - [ 0.0001308000000000, 0.0004054600000000, -0.0000518400000000 ] - [ 0.0001308000000000, -0.0004054600000000, -0.0000518400000000 ] - [ -0.0003161800000000, 0.0000000000000000, -0.0005055900000000 ] - [ 0.0011224900000000, 0.0000072700000000, 0.0015722100000000 ] - [ 0.0011224900000000, -0.0000072700000000, 0.0015722100000000 ] - [ 0.0011327100000000, 0.0000000000000000, 0.0016286000000000 ] - [ -0.0066922200000000, 0.0001129800000000, 0.0082752000000000 ] - [ -0.0066922200000000, -0.0001129800000000, 0.0082752000000000 ] - [ -0.0070346200000000, 0.0000000000000000, 0.0081958300000000 ] - [ 0.0020515100000000, 0.0000000000000000, 0.0250617400000000 ] - [ -0.0070480800000000, -0.0000453200000000, 0.0141128800000000 ] - [ -0.0070480800000000, 0.0000453200000000, 0.0141128800000000 ] - [ 0.0241594000000000, -0.0129884600000000, -0.0026401000000000 ] - [ 0.0241594000000000, 0.0129884600000000, -0.0026401000000000 ] - [ 0.0159172900000000, 0.0000000000000000, -0.0000896600000000 ] - [ -0.0078694200000000, -0.0001056900000000, 0.0120934400000000 ] - [ -0.0078694200000000, 0.0001056900000000, 0.0120934400000000 ] - [ -0.0076271500000000, 0.0000000000000000, 0.0120160100000000 ] - [ 0.0145744200000000, 0.0000000000000000, -0.0010673300000000 ] - [ 0.0147847000000000, 0.0000166100000000, -0.0010254700000000 ] - [ 0.0147847000000000, -0.0000166100000000, -0.0010254700000000 ] - [ -0.0011602200000000, 0.0007795000000000, -0.0017623900000000 ] - [ -0.0011602200000000, -0.0007795000000000, -0.0017623900000000 ] - [ -0.0000657700000000, 0.0000000000000000, 0.0001248500000000 ] - [ -0.0004867300000000, 0.0002818400000000, 0.0027448100000000 ] - [ -0.0004867300000000, -0.0002818400000000, 0.0027448100000000 ] - [ 0.0002057600000000, 0.0000000000000000, 0.0011801800000000 ] - [ 0.0006855700000000, 0.0000559700000000, -0.0012369600000000 ] - [ 0.0006855700000000, -0.0000559700000000, -0.0012369600000000 ] - [ -0.0003595500000000, 0.0000000000000000, -0.0001134200000000 ] - [ -0.0012326100000000, 0.0000000000000000, -0.0023945500000000 ] - [ 0.0004420200000000, -0.0004788200000000, -0.0008674300000000 ] - [ 0.0004420200000000, 0.0004788200000000, -0.0008674300000000 ] - [ -0.0101813300000000, 0.0000000000000000, -0.0092495100000000 ] - [ 0.0003756700000000, -0.0017251500000000, -0.0000689600000000 ] - [ 0.0003756700000000, 0.0017251500000000, -0.0000689600000000 ] - [ -0.0001817400000000, 0.0018714400000000, 0.0005296000000000 ] - [ -0.0001817400000000, -0.0018714400000000, 0.0005296000000000 ] - [ 0.0002017600000000, 0.0000000000000000, 0.0016464200000000 ] - [ -0.0045045300000000, 0.0125050200000000, -0.0036558900000000 ] - [ -0.0045045300000000, -0.0125050200000000, -0.0036558900000000 ] - [ 0.0014131600000000, 0.0000000000000000, -0.0038247900000000 ] - [ 0.0124839100000000, 0.0000000000000000, -0.0234532300000000 ] - [ 0.0027457700000000, 0.0006337700000000, -0.0036082000000000 ] - [ 0.0027457700000000, -0.0006337700000000, -0.0036082000000000 ] - [ -0.0054143500000000, 0.0000000000000000, -0.0245937000000000 ] - [ 0.0001394600000000, -0.0006224600000000, -0.0005087800000000 ] - [ 0.0001394600000000, 0.0006224600000000, -0.0005087800000000 ] - [ 0.0310238300000000, 0.0000000000000000, 0.1093810100000000 ] - [ 0.0016195700000000, 0.0002562500000000, -0.0000426500000000 ] - [ 0.0016195700000000, -0.0002562500000000, -0.0000426500000000 ] - [ 0.0000293600000000, 0.0001605600000000, 0.0001145600000000 ] - [ 0.0000293600000000, -0.0001605600000000, 0.0001145600000000 ] - [ 0.0004034200000000, 0.0000000000000000, 0.0005105500000000 ] - [ 0.0004734600000000, 0.0000000000000000, -0.0027589100000000 ] - [ 0.0004009600000000, -0.0000347100000000, 0.0002772900000000 ] - [ 0.0004009600000000, 0.0000347100000000, 0.0002772900000000 ] - [ 0.0031227100000000, 0.0000000000000000, 0.0005482500000000 ] - [ -0.0000285500000000, 0.0003294700000000, 0.0009235900000000 ] - [ -0.0000285500000000, -0.0003294700000000, 0.0009235900000000 ] - [ -0.0035030400000000, 0.0000000000000000, 0.0028285800000000 ] - [ -0.0011396700000000, 0.0001881900000000, 0.0005121800000000 ] - [ -0.0011396700000000, -0.0001881900000000, 0.0005121800000000 ] - [ -0.0002116100000000, -0.0013593700000000, -0.0011135800000000 ] - [ -0.0002116100000000, 0.0013593700000000, -0.0011135800000000 ] - [ 0.0002356900000000, 0.0000000000000000, -0.0006956100000000 ] - [ 0.0002731800000000, 0.0001134300000000, 0.0001712000000000 ] - [ 0.0002731800000000, -0.0001134300000000, 0.0001712000000000 ] - [ 0.0001278600000000, 0.0000000000000000, 0.0003201000000000 ] - [ -0.0006539600000000, 0.0000000000000000, 0.0010212300000000 ] - [ -0.0000785000000000, 0.0001696300000000, 0.0018426700000000 ] - [ -0.0000785000000000, -0.0001696300000000, 0.0018426700000000 ] - [ 0.0019032900000000, 0.0000000000000000, -0.0043622700000000 ] - [ 0.0018558500000000, 0.0000134700000000, -0.0044360700000000 ] - [ 0.0018558500000000, -0.0000134700000000, -0.0044360700000000 ] - [ 0.0009283300000000, -0.0000215800000000, -0.0015273600000000 ] - [ 0.0009283300000000, 0.0000215800000000, -0.0015273600000000 ] - [ 0.0010849300000000, 0.0000000000000000, -0.0015637800000000 ] - [ -0.0004844400000000, -0.0000194000000000, -0.0001035200000000 ] - [ -0.0004844400000000, 0.0000194000000000, -0.0001035200000000 ] - [ -0.0002968400000000, 0.0000000000000000, 0.0000494000000000 ] - [ 0.0005055400000000, -0.0000314300000000, -0.0025243500000000 ] - [ 0.0005055400000000, 0.0000314300000000, -0.0025243500000000 ] - [ 0.0006313600000000, 0.0000000000000000, -0.0025529600000000 ] - [ -0.0089917500000000, 0.0000000000000000, -0.0184261400000000 ] - [ 0.0006172600000000, 0.0003109700000000, 0.0004302600000000 ] - [ 0.0006172600000000, -0.0003109700000000, 0.0004302600000000 ]- atom: 91 displacement: [ 0.0099999613797009, 0.0000000000000000, 0.0000277921659757 ] forces: - [ 0.0090637400000000, 0.0027013400000000, 0.0029361200000000 ] - [ 0.0033309100000000, 0.0000000000000000, 0.0006176800000000 ] - [ 0.0090637400000000, -0.0027013400000000, 0.0029361200000000 ] - [ -0.0053269800000000, 0.0000000000000000, 0.0000471200000000 ] - [ -0.0029927200000000, 0.0005191700000000, 0.0002003600000000 ] - [ -0.0029927200000000, -0.0005191700000000, 0.0002003600000000 ] - [ -0.0061421000000000, 0.0000000000000000, -0.0002611700000000 ] - [ -0.0041036000000000, -0.0002408400000000, -0.0001983400000000 ] - [ -0.0041036000000000, 0.0002408400000000, -0.0001983400000000 ] - [ 0.0085702100000000, -0.0032336100000000, 0.0049111800000000 ] - [ 0.0043492500000000, 0.0000000000000000, 0.0012778500000000 ] - [ 0.0085702100000000, 0.0032336100000000, 0.0049111800000000 ] - [ 0.0907192000000000, 0.0000000000000000, 0.0309832400000000 ] - [ 0.0070890600000000, 0.0101750900000000, 0.0021274200000000 ] - [ 0.0070890600000000, -0.0101750900000000, 0.0021274200000000 ] - [ -0.0003245800000000, 0.0000000000000000, -0.0076246500000000 ] - [ 0.0016353200000000, 0.0019968000000000, -0.0014264000000000 ] - [ 0.0016353200000000, -0.0019968000000000, -0.0014264000000000 ] - [ -0.0212666700000000, 0.0000000000000000, -0.0022754200000000 ] - [ -0.0043347000000000, 0.0020017800000000, -0.0139857600000000 ] - [ -0.0043347000000000, -0.0020017800000000, -0.0139857600000000 ] - [ -0.0080981900000000, 0.0094412500000000, -0.0038563300000000 ] - [ -0.0023229700000000, 0.0000000000000000, -0.0004895700000000 ] - [ -0.0080981900000000, -0.0094412500000000, -0.0038563300000000 ] - [ -0.0009273200000000, 0.0021512800000000, -0.0011325000000000 ] - [ -0.0009606800000000, 0.0000000000000000, 0.0009290900000000 ] - [ -0.0009273200000000, -0.0021512800000000, -0.0011325000000000 ] - [ -0.0132884800000000, 0.0031121000000000, 0.0074506500000000 ] - [ -0.0111826100000000, 0.0000000000000000, 0.0067095400000000 ] - [ -0.0132884800000000, -0.0031121000000000, 0.0074506500000000 ] - [ -0.0078796300000000, -0.0014903000000000, -0.0013242700000000 ] - [ -0.0055111600000000, 0.0000000000000000, -0.0017221900000000 ] - [ -0.0078796300000000, 0.0014903000000000, -0.0013242700000000 ] - [ -0.0033304500000000, -0.0017663300000000, -0.0039371900000000 ] - [ -0.0028872600000000, 0.0000000000000000, -0.0026573700000000 ] - [ -0.0033304500000000, 0.0017663300000000, -0.0039371900000000 ] - [ -0.0107646700000000, -0.0079339700000000, -0.0147801200000000 ] - [ -0.0079752600000000, 0.0000000000000000, -0.0140055100000000 ] - [ -0.0107646700000000, 0.0079339700000000, -0.0147801200000000 ] - [ -0.0111019000000000, 0.0000000000000000, 0.0067038200000000 ] - [ -0.0021576300000000, -0.0015512500000000, -0.0007304100000000 ] - [ -0.0021576300000000, 0.0015512500000000, -0.0007304100000000 ] - [ 0.0030756500000000, 0.0000000000000000, -0.0050387000000000 ] - [ 0.0033287600000000, -0.0016566600000000, 0.0004176700000000 ] - [ 0.0033287600000000, 0.0016566600000000, 0.0004176700000000 ] - [ 0.0016076100000000, 0.0000000000000000, -0.0011568900000000 ] - [ -0.0009649700000000, -0.0085967200000000, 0.0111544600000000 ] - [ -0.0009649700000000, 0.0085967200000000, 0.0111544600000000 ] - [ -0.0056840100000000, -0.0030196200000000, 0.0120982800000000 ] - [ -0.0068386800000000, 0.0000000000000000, 0.0121477900000000 ] - [ -0.0056840100000000, 0.0030196200000000, 0.0120982800000000 ] - [ 0.0208438500000000, 0.0000000000000000, 0.0003537800000000 ] - [ 0.0163717900000000, -0.0014655700000000, -0.0005821300000000 ] - [ 0.0163717900000000, 0.0014655700000000, -0.0005821300000000 ] - [ 0.0080228500000000, 0.0000000000000000, 0.0271280100000000 ] - [ -0.0076076600000000, 0.0034075300000000, 0.0131698000000000 ] - [ -0.0076076600000000, -0.0034075300000000, 0.0131698000000000 ] - [ 0.0221062300000000, 0.0171796900000000, 0.0035588800000000 ] - [ 0.0138579000000000, 0.0000000000000000, -0.0018933900000000 ] - [ 0.0221062300000000, -0.0171796900000000, 0.0035588800000000 ] - [ -0.0060931200000000, 0.0000000000000000, 0.0120214900000000 ] - [ -0.0032574900000000, -0.0004479500000000, 0.0001287100000000 ] - [ -0.0032574900000000, 0.0004479500000000, 0.0001287100000000 ] - [ -0.0014576800000000, 0.0000000000000000, 0.0003339500000000 ] - [ -0.0008469100000000, -0.0006141100000000, 0.0009818800000000 ] - [ -0.0008469100000000, 0.0006141100000000, 0.0009818800000000 ] - [ 0.0339410000000000, 0.0000000000000000, -0.0278788400000000 ] - [ -0.0017153000000000, -0.0012823500000000, -0.0004968900000000 ] - [ -0.0017153000000000, 0.0012823500000000, -0.0004968900000000 ] - [ 0.0050583600000000, -0.0220356400000000, 0.0044095200000000 ] - [ -0.0003522500000000, 0.0000000000000000, -0.0005530100000000 ] - [ 0.0050583600000000, 0.0220356400000000, 0.0044095200000000 ] - [ 0.0000804500000000, -0.0028485100000000, 0.0018089000000000 ] - [ 0.0002678300000000, 0.0000000000000000, 0.0005737500000000 ] - [ 0.0000804500000000, 0.0028485100000000, 0.0018089000000000 ] - [ 0.0166163500000000, 0.0000000000000000, 0.0174002600000000 ] - [ -0.0002834900000000, -0.0034436300000000, 0.0022892500000000 ] - [ -0.0002834900000000, 0.0034436300000000, 0.0022892500000000 ] - [ 0.0037099100000000, 0.0000000000000000, -0.0047862100000000 ] - [ 0.0017802700000000, -0.0012539200000000, -0.0043604400000000 ] - [ 0.0017802700000000, 0.0012539200000000, -0.0043604400000000 ] - [ 0.0053963500000000, -0.0011731100000000, -0.0033115600000000 ] - [ 0.0028039100000000, 0.0000000000000000, -0.0018745800000000 ] - [ 0.0053963500000000, 0.0011731100000000, -0.0033115600000000 ] - [ 0.0028878500000000, -0.0013919100000000, 0.0027614800000000 ] - [ 0.0011712400000000, 0.0000000000000000, 0.0002444400000000 ] - [ 0.0028878500000000, 0.0013919100000000, 0.0027614800000000 ] - [ 0.0043213600000000, -0.0003708800000000, -0.0011821800000000 ] - [ 0.0032920400000000, 0.0000000000000000, -0.0017201400000000 ] - [ 0.0043213600000000, 0.0003708800000000, -0.0011821800000000 ] - [ -0.2071815500000000, 0.0000000000000000, -0.0718868300000000 ] - [ -0.0085806600000000, 0.0001505800000000, -0.0031173600000000 ] - [ -0.0085806600000000, -0.0001505800000000, -0.0031173600000000 ] - [ 0.0035907800000000, 0.0001171300000000, 0.0023557500000000 ] - [ 0.0026543300000000, 0.0000000000000000, 0.0017882200000000 ] - [ 0.0035907800000000, -0.0001171300000000, 0.0023557500000000 ] - [ 0.0028683600000000, 0.0012167500000000, 0.0020976800000000 ] - [ 0.0017018600000000, 0.0000000000000000, 0.0006718100000000 ] - [ 0.0028683600000000, -0.0012167500000000, 0.0020976800000000 ] - [ 0.0038276600000000, 0.0007530700000000, -0.0028641200000000 ] - [ 0.0018521600000000, 0.0000000000000000, -0.0013112500000000 ] - [ 0.0038276600000000, -0.0007530700000000, -0.0028641200000000 ] - [ 0.0039532900000000, 0.0000000000000000, 0.0006914600000000 ] - [ 0.0019171600000000, 0.0007874100000000, -0.0000445500000000 ] - [ 0.0019171600000000, -0.0007874100000000, -0.0000445500000000 ] - [ 0.0026554700000000, 0.0000000000000000, 0.0007083000000000 ] - [ 0.0006742100000000, 0.0009394900000000, 0.0006656500000000 ] - [ 0.0006742100000000, -0.0009394900000000, 0.0006656500000000 ] - [ 0.0018128600000000, 0.0023543100000000, 0.0023750300000000 ] - [ 0.0011712200000000, 0.0000000000000000, 0.0024956100000000 ] - [ 0.0018128600000000, -0.0023543100000000, 0.0023750300000000 ] - [ 0.0021361300000000, 0.0024611900000000, -0.0031291500000000 ] - [ 0.0022467400000000, 0.0000000000000000, -0.0036876400000000 ] - [ 0.0021361300000000, -0.0024611900000000, -0.0031291500000000 ] - [ 0.0249263900000000, 0.0000000000000000, -0.0129991900000000 ] - [ 0.0013649300000000, 0.0008892900000000, -0.0029684200000000 ] - [ 0.0013649300000000, -0.0008892900000000, -0.0029684200000000 ] - [ -0.0014997300000000, 0.0000000000000000, -0.0002882600000000 ] - [ -0.0003957000000000, 0.0008924200000000, 0.0005779600000000 ] - [ -0.0003957000000000, -0.0008924200000000, 0.0005779600000000 ] - [ -0.0036415400000000, 0.0000000000000000, 0.0066524600000000 ] - [ -0.0025533300000000, 0.0001590700000000, -0.0028286400000000 ] - [ -0.0025533300000000, -0.0001590700000000, -0.0028286400000000 ] - [ 0.0076697300000000, -0.0001164400000000, 0.0032801300000000 ] - [ 0.0057265000000000, 0.0000000000000000, 0.0026311300000000 ] - [ 0.0076697300000000, 0.0001164400000000, 0.0032801300000000 ]- atom: 91 displacement: [ -0.0099999613797009, 0.0000000000000000, -0.0000277921659757 ] forces: - [ -0.0099175100000000, -0.0025661200000000, -0.0026344800000000 ] - [ -0.0041028400000000, 0.0000000000000000, -0.0004404900000000 ] - [ -0.0099175100000000, 0.0025661200000000, -0.0026344800000000 ] - [ 0.0067569000000000, 0.0000000000000000, 0.0012448300000000 ] - [ 0.0044157700000000, -0.0005220900000000, 0.0010891200000000 ] - [ 0.0044157700000000, 0.0005220900000000, 0.0010891200000000 ] - [ 0.0053361700000000, 0.0000000000000000, 0.0004359900000000 ] - [ 0.0033088200000000, 0.0002363900000000, 0.0003749700000000 ] - [ 0.0033088200000000, -0.0002363900000000, 0.0003749700000000 ] - [ -0.0069952800000000, 0.0033764100000000, -0.0037170100000000 ] - [ -0.0029002400000000, 0.0000000000000000, 0.0000180400000000 ] - [ -0.0069952800000000, -0.0033764100000000, -0.0037170100000000 ] - [ -0.0988001200000000, 0.0000000000000000, -0.0369949800000000 ] - [ -0.0083079800000000, -0.0101438200000000, -0.0041295500000000 ] - [ -0.0083079800000000, 0.0101438200000000, -0.0041295500000000 ] - [ -0.0009445600000000, 0.0000000000000000, 0.0051882300000000 ] - [ -0.0028198000000000, -0.0019878800000000, -0.0009615200000000 ] - [ -0.0028198000000000, 0.0019878800000000, -0.0009615200000000 ] - [ 0.0121094000000000, 0.0000000000000000, -0.0260948100000000 ] - [ -0.0049378000000000, -0.0020060500000000, -0.0142814000000000 ] - [ -0.0049378000000000, 0.0020060500000000, -0.0142814000000000 ] - [ 0.0063789600000000, -0.0094956800000000, 0.0026598100000000 ] - [ 0.0006320100000000, 0.0000000000000000, -0.0006891600000000 ] - [ 0.0063789600000000, 0.0094956800000000, 0.0026598100000000 ] - [ 0.0026402700000000, -0.0021495500000000, 0.0042093100000000 ] - [ 0.0026820000000000, 0.0000000000000000, 0.0021550800000000 ] - [ 0.0026402700000000, 0.0021495500000000, 0.0042093100000000 ] - [ -0.0015818900000000, -0.0031214200000000, 0.0086202800000000 ] - [ -0.0036792600000000, 0.0000000000000000, 0.0093723400000000 ] - [ -0.0015818900000000, 0.0031214200000000, 0.0086202800000000 ] - [ 0.0066495400000000, 0.0014753700000000, -0.0006747200000000 ] - [ 0.0042889300000000, 0.0000000000000000, -0.0002859200000000 ] - [ 0.0066495400000000, -0.0014753700000000, -0.0006747200000000 ] - [ 0.0021673400000000, 0.0017567500000000, 0.0015344600000000 ] - [ 0.0017142500000000, 0.0000000000000000, 0.0002622500000000 ] - [ 0.0021673400000000, -0.0017567500000000, 0.0015344600000000 ] - [ 0.0015203300000000, 0.0078775200000000, -0.0134749200000000 ] - [ -0.0012711700000000, 0.0000000000000000, -0.0142471900000000 ] - [ 0.0015203300000000, -0.0078775200000000, -0.0134749200000000 ] - [ 0.0093587300000000, 0.0000000000000000, -0.0077902200000000 ] - [ 0.0004989100000000, 0.0015426400000000, -0.0004447000000000 ] - [ 0.0004989100000000, -0.0015426400000000, -0.0004447000000000 ] - [ -0.0012435500000000, 0.0000000000000000, 0.0081240100000000 ] - [ -0.0015613800000000, 0.0016510300000000, 0.0026561200000000 ] - [ -0.0015613800000000, -0.0016510300000000, 0.0026561200000000 ] - [ -0.0142581200000000, 0.0000000000000000, 0.0185333100000000 ] - [ -0.0138546400000000, 0.0085418700000000, 0.0049470600000000 ] - [ -0.0138546400000000, -0.0085418700000000, 0.0049470600000000 ] - [ -0.0092270000000000, 0.0030320500000000, 0.0120078400000000 ] - [ -0.0080766500000000, 0.0000000000000000, 0.0119512800000000 ] - [ -0.0092270000000000, -0.0030320500000000, 0.0120078400000000 ] - [ 0.0092317400000000, 0.0000000000000000, -0.0021677100000000 ] - [ 0.0137230300000000, 0.0014758100000000, -0.0012254400000000 ] - [ 0.0137230300000000, -0.0014758100000000, -0.0012254400000000 ] - [ -0.0227015600000000, 0.0000000000000000, -0.0028168100000000 ] - [ -0.0073168800000000, -0.0033850800000000, 0.0109433000000000 ] - [ -0.0073168800000000, 0.0033850800000000, 0.0109433000000000 ] - [ 0.0079567800000000, -0.0169668300000000, -0.0053485200000000 ] - [ 0.0162206900000000, 0.0000000000000000, 0.0000739600000000 ] - [ 0.0079567800000000, 0.0169668300000000, -0.0053485200000000 ] - [ 0.0066147300000000, 0.0000000000000000, -0.0108922400000000 ] - [ 0.0036041400000000, 0.0004338900000000, 0.0007938300000000 ] - [ 0.0036041400000000, -0.0004338900000000, 0.0007938300000000 ] - [ 0.0019950000000000, 0.0000000000000000, 0.0006242200000000 ] - [ 0.0013845700000000, 0.0005904700000000, -0.0000688800000000 ] - [ 0.0013845700000000, -0.0005904700000000, -0.0000688800000000 ] - [ -0.0360617600000000, 0.0000000000000000, 0.0291062100000000 ] - [ 0.0000608600000000, 0.0012732400000000, 0.0012929300000000 ] - [ 0.0000608600000000, -0.0012732400000000, 0.0012929300000000 ] - [ -0.0041434200000000, 0.0221164600000000, -0.0054223300000000 ] - [ 0.0011464400000000, 0.0000000000000000, -0.0005010600000000 ] - [ -0.0041434200000000, -0.0221164600000000, -0.0054223300000000 ] - [ 0.0003949000000000, 0.0028356400000000, -0.0011157400000000 ] - [ 0.0001965600000000, 0.0000000000000000, 0.0001193300000000 ] - [ 0.0003949000000000, -0.0028356400000000, -0.0011157400000000 ] - [ -0.0166080000000000, 0.0000000000000000, -0.0136200600000000 ] - [ 0.0005254100000000, 0.0034422000000000, 0.0016802200000000 ] - [ 0.0005254100000000, -0.0034422000000000, 0.0016802200000000 ] - [ 0.0001916600000000, 0.0000000000000000, -0.0040606500000000 ] - [ 0.0021101800000000, 0.0012543900000000, -0.0045112100000000 ] - [ 0.0021101800000000, -0.0012543900000000, -0.0045112100000000 ] - [ -0.0025807000000000, 0.0011798100000000, 0.0000899600000000 ] - [ 0.0000073700000000, 0.0000000000000000, -0.0013425100000000 ] - [ -0.0025807000000000, -0.0011798100000000, 0.0000899600000000 ] - [ -0.0029402500000000, 0.0013979300000000, -0.0025792700000000 ] - [ -0.0012261600000000, 0.0000000000000000, -0.0000647400000000 ] - [ -0.0029402500000000, -0.0013979300000000, -0.0025792700000000 ] - [ -0.0025329200000000, 0.0003735000000000, -0.0037243200000000 ] - [ -0.0015057100000000, 0.0000000000000000, -0.0031943400000000 ] - [ -0.0025329200000000, -0.0003735000000000, -0.0037243200000000 ] - [ 0.2130901300000000, 0.0000000000000000, 0.0755990700000000 ] - [ 0.0100970100000000, -0.0001667700000000, 0.0045917800000000 ] - [ 0.0100970100000000, 0.0001667700000000, 0.0045917800000000 ] - [ -0.0032468700000000, -0.0001143600000000, -0.0014314500000000 ] - [ -0.0023131500000000, 0.0000000000000000, -0.0008643200000000 ] - [ -0.0032468700000000, 0.0001143600000000, -0.0014314500000000 ] - [ -0.0023467500000000, -0.0012069300000000, -0.0011617600000000 ] - [ -0.0011846900000000, 0.0000000000000000, 0.0002565200000000 ] - [ -0.0023467500000000, 0.0012069300000000, -0.0011617600000000 ] - [ -0.0054796600000000, -0.0007447900000000, 0.0036459900000000 ] - [ -0.0035130300000000, 0.0000000000000000, 0.0021014800000000 ] - [ -0.0054796600000000, 0.0007447900000000, 0.0036459900000000 ] - [ -0.0031471400000000, 0.0000000000000000, -0.0017410500000000 ] - [ -0.0011270200000000, -0.0007799700000000, -0.0010106100000000 ] - [ -0.0011270200000000, 0.0007799700000000, -0.0010106100000000 ] - [ -0.0021981000000000, 0.0000000000000000, -0.0000312400000000 ] - [ -0.0002257800000000, -0.0009330600000000, 0.0000301700000000 ] - [ -0.0002257800000000, 0.0009330600000000, 0.0000301700000000 ] - [ -0.0015837800000000, -0.0023346800000000, 0.0015938700000000 ] - [ -0.0009414700000000, 0.0000000000000000, 0.0014754500000000 ] - [ -0.0015837800000000, 0.0023346800000000, 0.0015938700000000 ] - [ 0.0017345300000000, -0.0024527900000000, -0.0057355100000000 ] - [ 0.0016308300000000, 0.0000000000000000, -0.0051815100000000 ] - [ 0.0017345300000000, 0.0024527900000000, -0.0057355100000000 ] - [ -0.0217408500000000, 0.0000000000000000, 0.0095472800000000 ] - [ 0.0014327500000000, -0.0008911600000000, -0.0002656300000000 ] - [ 0.0014327500000000, 0.0008911600000000, -0.0002656300000000 ] - [ 0.0013898500000000, 0.0000000000000000, 0.0004474700000000 ] - [ 0.0003046600000000, -0.0009071000000000, -0.0003850800000000 ] - [ 0.0003046600000000, 0.0009071000000000, -0.0003850800000000 ] - [ 0.0052592300000000, 0.0000000000000000, -0.0116397600000000 ] - [ 0.0042977700000000, -0.0001674000000000, -0.0020901200000000 ] - [ 0.0042977700000000, 0.0001674000000000, -0.0020901200000000 ] - [ -0.0061120600000000, 0.0001194900000000, -0.0017864000000000 ] - [ -0.0041688200000000, 0.0000000000000000, -0.0011364800000000 ] - [ -0.0061120600000000, -0.0001194900000000, -0.0017864000000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015711500000000, -0.0013507100000000, -0.0033087200000000 ] - [ -0.0003879300000000, -0.0014771700000000, 0.0000874600000000 ] - [ -0.0023537300000000, -0.0014063000000000, 0.0035229800000000 ] - [ 0.0007099700000000, 0.0005814000000000, 0.0006461400000000 ] - [ 0.0008307200000000, -0.0002838100000000, 0.0006078300000000 ] - [ 0.0005978700000000, -0.0002882500000000, 0.0006829200000000 ] - [ -0.0003924600000000, 0.0005829700000000, 0.0000866200000000 ] - [ -0.0005397100000000, -0.0002676500000000, 0.0001152900000000 ] - [ -0.0002511700000000, -0.0002706700000000, 0.0000591400000000 ] - [ -0.0012794000000000, -0.0001272400000000, 0.0028849300000000 ] - [ 0.0007184700000000, -0.0015746200000000, 0.0006467900000000 ] - [ 0.0027604700000000, -0.0002168200000000, -0.0016661400000000 ] - [ -0.0002809700000000, 0.0203710300000000, -0.0008579500000000 ] - [ 0.0001389400000000, -0.0052718300000000, -0.0011478000000000 ] - [ -0.0013243900000000, -0.0052676500000000, -0.0008432400000000 ] - [ -0.0005827000000000, 0.0014279300000000, -0.0012196100000000 ] - [ 0.0004754900000000, -0.0006670600000000, -0.0008615000000000 ] - [ -0.0016197600000000, -0.0006765300000000, -0.0015338600000000 ] - [ -0.0046536700000000, 0.0009021900000000, -0.0141103700000000 ] - [ -0.0033034300000000, -0.0004720600000000, -0.0143516400000000 ] - [ -0.0059312500000000, -0.0004791000000000, -0.0139089600000000 ] - [ 0.0022586100000000, 0.0007994400000000, 0.0017013500000000 ] - [ -0.0008366400000000, -0.0017850500000000, -0.0005921800000000 ] - [ -0.0039401900000000, 0.0007309300000000, -0.0028786000000000 ] - [ 0.0007061300000000, 0.0003716700000000, 0.0022613500000000 ] - [ 0.0008618800000000, -0.0006793700000000, 0.0015466700000000 ] - [ 0.0010152100000000, 0.0003553400000000, 0.0008233600000000 ] - [ -0.0072402400000000, 0.0003674500000000, 0.0077554500000000 ] - [ -0.0074277400000000, -0.0007627500000000, 0.0080430100000000 ] - [ -0.0076238800000000, 0.0003462800000000, 0.0083293600000000 ] - [ -0.0009395700000000, 0.0003527900000000, -0.0007160000000000 ] - [ -0.0006061400000000, -0.0007095300000000, -0.0009973800000000 ] - [ -0.0002714800000000, 0.0003444000000000, -0.0012755000000000 ] - [ -0.0004116800000000, 0.0004256500000000, -0.0017884200000000 ] - [ -0.0005840300000000, -0.0007742100000000, -0.0012006200000000 ] - [ -0.0007509200000000, 0.0004124800000000, -0.0006106300000000 ] - [ -0.0074844700000000, -0.0003885600000000, -0.0160255300000000 ] - [ -0.0046287600000000, -0.0022033900000000, -0.0141280600000000 ] - [ -0.0017840600000000, -0.0004509700000000, -0.0122553700000000 ] - [ -0.0008340100000000, 0.0013063600000000, -0.0006027900000000 ] - [ -0.0022332800000000, -0.0005793100000000, -0.0005996500000000 ] - [ 0.0005338700000000, -0.0005838000000000, -0.0005862600000000 ] - [ 0.0008539400000000, 0.0013089800000000, 0.0015678700000000 ] - [ 0.0000412900000000, -0.0006263700000000, 0.0014637100000000 ] - [ 0.0016727500000000, -0.0006336100000000, 0.0016239500000000 ] - [ -0.0075872600000000, 0.0123249500000000, 0.0079946300000000 ] - [ -0.0075683800000000, -0.0059181900000000, 0.0078044000000000 ] - [ -0.0072797800000000, -0.0058822200000000, 0.0082790200000000 ] - [ -0.0077507500000000, -0.0003693600000000, 0.0119084700000000 ] - [ -0.0074616200000000, 0.0007404900000000, 0.0120472800000000 ] - [ -0.0071688000000000, -0.0003530300000000, 0.0121885900000000 ] - [ 0.0150546400000000, -0.0006022700000000, -0.0009028700000000 ] - [ 0.0147622600000000, 0.0003346200000000, -0.0009687500000000 ] - [ 0.0153212300000000, 0.0003382200000000, -0.0008447200000000 ] - [ -0.0075015000000000, -0.0008531900000000, 0.0120027400000000 ] - [ -0.0067960500000000, 0.0015723200000000, 0.0126370900000000 ] - [ -0.0081129700000000, 0.0015715100000000, 0.0114701200000000 ] - [ 0.0235819800000000, 0.0073506400000000, 0.0033500200000000 ] - [ 0.0150431800000000, 0.0038383100000000, -0.0009052100000000 ] - [ 0.0066314500000000, 0.0072843300000000, -0.0050926000000000 ] - [ 0.0001746500000000, -0.0042408200000000, 0.0005178200000000 ] - [ -0.0005592000000000, 0.0009979500000000, -0.0002223900000000 ] - [ 0.0008826500000000, 0.0009956600000000, 0.0011373100000000 ] - [ 0.0002507900000000, -0.0013101300000000, 0.0004676600000000 ] - [ -0.0006587100000000, 0.0010964600000000, 0.0009877600000000 ] - [ 0.0011618400000000, 0.0010888900000000, -0.0000567700000000 ] - [ -0.0007631600000000, -0.0039571900000000, 0.0003435000000000 ] - [ -0.0018515700000000, 0.0007819300000000, 0.0011707600000000 ] - [ 0.0001732300000000, 0.0007809400000000, -0.0003703100000000 ] - [ -0.0093150600000000, 0.0056046700000000, -0.0060614700000000 ] - [ 0.0003952300000000, 0.0028792600000000, -0.0005268700000000 ] - [ 0.0100003300000000, 0.0056007100000000, 0.0049491700000000 ] - [ 0.0002166000000000, -0.0006482000000000, -0.0000101500000000 ] - [ 0.0002257800000000, 0.0012515100000000, 0.0003469900000000 ] - [ 0.0002353600000000, -0.0006284600000000, 0.0007073000000000 ] - [ 0.0001645500000000, -0.0007322400000000, 0.0020335100000000 ] - [ -0.0006303700000000, 0.0013429500000000, 0.0015024200000000 ] - [ 0.0008521800000000, 0.0013502900000000, 0.0024628900000000 ] - [ 0.0019472300000000, -0.0006364000000000, -0.0044370700000000 ] - [ 0.0016825300000000, 0.0002910600000000, -0.0045616700000000 ] - [ 0.0021964800000000, 0.0002977300000000, -0.0043151500000000 ] - [ 0.0006654100000000, -0.0001573300000000, -0.0011179100000000 ] - [ 0.0014013000000000, 0.0002712700000000, -0.0016068400000000 ] - [ 0.0021475600000000, -0.0001504000000000, -0.0021030600000000 ] - [ -0.0006518000000000, 0.0000177500000000, -0.0010526100000000 ] - [ -0.0000314800000000, 0.0002990700000000, 0.0000883900000000 ] - [ 0.0005916900000000, 0.0000266700000000, 0.0012332700000000 ] - [ 0.0007676100000000, -0.0001117800000000, -0.0026388500000000 ] - [ 0.0008892700000000, 0.0001923600000000, -0.0024595000000000 ] - [ 0.0010125100000000, -0.0001084900000000, -0.0022764100000000 ] - [ 0.0005330900000000, -0.0366102600000000, 0.0006866000000000 ] - [ 0.0006020500000000, 0.0014817200000000, 0.0007937500000000 ] - [ 0.0009219700000000, 0.0014789000000000, 0.0006865100000000 ] - [ 0.0003408700000000, -0.0001234600000000, 0.0006671900000000 ] - [ 0.0001709600000000, 0.0002174800000000, 0.0004623500000000 ] - [ 0.0000000600000000, -0.0001208100000000, 0.0002561700000000 ] - [ 0.0008396900000000, 0.0001415300000000, 0.0014270400000000 ] - [ 0.0002600300000000, 0.0003477900000000, 0.0004637400000000 ] - [ -0.0003186700000000, 0.0001475900000000, -0.0004978400000000 ] - [ -0.0001174100000000, -0.0001463200000000, -0.0002151700000000 ] - [ -0.0008300000000000, 0.0002848000000000, 0.0003951700000000 ] - [ -0.0015428200000000, -0.0001420300000000, 0.0010046700000000 ] - [ 0.0003944600000000, -0.0006381500000000, -0.0005273900000000 ] - [ 0.0006574000000000, 0.0003259700000000, -0.0004162100000000 ] - [ 0.0001393200000000, 0.0003303900000000, -0.0006350900000000 ] - [ 0.0002240500000000, -0.0007053100000000, 0.0003426000000000 ] - [ 0.0005388700000000, 0.0003263900000000, 0.0003758600000000 ] - [ -0.0000793800000000, 0.0003316000000000, 0.0003187500000000 ] - [ 0.0003438800000000, -0.0004923700000000, 0.0020147800000000 ] - [ 0.0001180400000000, 0.0009791500000000, 0.0019857900000000 ] - [ -0.0001074300000000, -0.0004828500000000, 0.0019564700000000 ] - [ 0.0018103000000000, -0.0005249300000000, -0.0042674200000000 ] - [ 0.0019423400000000, 0.0012022000000000, -0.0044374300000000 ] - [ 0.0020742600000000, -0.0005095800000000, -0.0046068300000000 ] - [ 0.0013626300000000, -0.0026640300000000, -0.0015920400000000 ] - [ 0.0021830000000000, 0.0007245200000000, -0.0018353100000000 ] - [ 0.0006330800000000, 0.0007218300000000, -0.0013881400000000 ] - [ -0.0000257200000000, -0.0012031900000000, 0.0000868000000000 ] - [ 0.0011513200000000, 0.0010934200000000, -0.0003479200000000 ] - [ -0.0012003300000000, 0.0010841700000000, 0.0005237600000000 ] - [ 0.0008886500000000, -0.0030000500000000, -0.0024923900000000 ] - [ 0.0014949800000000, 0.0007720000000000, -0.0020503800000000 ] - [ 0.0002833800000000, 0.0007697900000000, -0.0028622600000000 ] - [ 0.0008913100000000, -0.0000820200000000, 0.0007872900000000 ] - [ 0.0007754400000000, 0.0001881300000000, 0.0007455400000000 ] - [ 0.0006561500000000, -0.0000797600000000, 0.0007016900000000 ]- atom: 91 displacement: [ -0.0014816892833220, 0.0000000000000000, 0.0098896206634880 ] forces: - [ 0.0040078400000000, -0.0045222500000000, -0.0011992000000000 ] - [ 0.0006233600000000, 0.0000000000000000, 0.0003622400000000 ] - [ 0.0040078400000000, 0.0045222500000000, -0.0011992000000000 ] - [ -0.0007577000000000, 0.0000000000000000, 0.0005952200000000 ] - [ -0.0002565800000000, 0.0001389200000000, 0.0005631900000000 ] - [ -0.0002565800000000, -0.0001389200000000, 0.0005631900000000 ] - [ -0.0019064700000000, 0.0000000000000000, 0.0000517700000000 ] - [ -0.0013737400000000, -0.0000848000000000, 0.0000341100000000 ] - [ -0.0013737400000000, 0.0000848000000000, 0.0000341100000000 ] - [ 0.0042755200000000, 0.0034007200000000, 0.0020788200000000 ] - [ 0.0016455700000000, 0.0000000000000000, 0.0009768500000000 ] - [ 0.0042755200000000, -0.0034007200000000, 0.0020788200000000 ] - [ 0.0222702600000000, 0.0000000000000000, 0.0331962900000000 ] - [ 0.0010376500000000, 0.0035983600000000, 0.0011796200000000 ] - [ 0.0010376500000000, -0.0035983600000000, 0.0011796200000000 ] - [ -0.0055899100000000, 0.0000000000000000, -0.0104364600000000 ] - [ -0.0000821500000000, 0.0011651000000000, -0.0030647100000000 ] - [ -0.0000821500000000, -0.0011651000000000, -0.0030647100000000 ] - [ -0.0044677300000000, 0.0000000000000000, -0.0157835800000000 ] - [ -0.0043736700000000, 0.0001821700000000, -0.0140302300000000 ] - [ -0.0043736700000000, -0.0001821700000000, -0.0140302300000000 ] - [ -0.0040272100000000, 0.0025915200000000, -0.0011854000000000 ] - [ -0.0015171300000000, 0.0000000000000000, -0.0005210600000000 ] - [ -0.0040272100000000, -0.0025915200000000, -0.0011854000000000 ] - [ 0.0001653400000000, 0.0009358800000000, -0.0001181000000000 ] - [ 0.0004312300000000, 0.0000000000000000, 0.0010867900000000 ] - [ 0.0001653400000000, -0.0009358800000000, -0.0001181000000000 ] - [ -0.0086301400000000, 0.0001556900000000, 0.0081800500000000 ] - [ -0.0083095500000000, 0.0000000000000000, 0.0078425800000000 ] - [ -0.0086301400000000, -0.0001556900000000, 0.0081800500000000 ] - [ -0.0019451600000000, 0.0000121300000000, -0.0004979500000000 ] - [ -0.0016788000000000, 0.0000000000000000, -0.0009396700000000 ] - [ -0.0019451600000000, -0.0000121300000000, -0.0004979500000000 ] - [ -0.0014420800000000, -0.0007225200000000, -0.0027019300000000 ] - [ -0.0011352600000000, 0.0000000000000000, -0.0018616800000000 ] - [ -0.0014420800000000, 0.0007225200000000, -0.0027019300000000 ] - [ -0.0069755700000000, -0.0027611900000000, -0.0138102300000000 ] - [ -0.0058092800000000, 0.0000000000000000, -0.0141382000000000 ] - [ -0.0069755700000000, 0.0027611900000000, -0.0138102300000000 ] - [ 0.0013711400000000, 0.0000000000000000, -0.0034962100000000 ] - [ -0.0004431600000000, 0.0000997500000000, -0.0004982400000000 ] - [ -0.0004431600000000, -0.0000997500000000, -0.0004982400000000 ] - [ -0.0023876300000000, 0.0000000000000000, -0.0077120400000000 ] - [ 0.0016241700000000, -0.0009971200000000, -0.0004083700000000 ] - [ 0.0016241700000000, 0.0009971200000000, -0.0004083700000000 ] - [ -0.0102680200000000, 0.0000000000000000, 0.0160731400000000 ] - [ -0.0056799100000000, -0.0030769000000000, 0.0099640900000000 ] - [ -0.0056799100000000, 0.0030769000000000, 0.0099640900000000 ] - [ -0.0076533900000000, -0.0002794600000000, 0.0124151800000000 ] - [ -0.0074132200000000, 0.0000000000000000, 0.0121466100000000 ] - [ -0.0076533900000000, 0.0002794600000000, 0.0124151800000000 ] - [ 0.0153999200000000, 0.0000000000000000, -0.0007054000000000 ] - [ 0.0153339900000000, -0.0002026700000000, -0.0009017800000000 ] - [ 0.0153339900000000, 0.0002026700000000, -0.0009017800000000 ] - [ -0.0029311200000000, 0.0000000000000000, 0.0180273800000000 ] - [ -0.0076175500000000, 0.0012286900000000, 0.0124183400000000 ] - [ -0.0076175500000000, -0.0012286900000000, 0.0124183400000000 ] - [ 0.0188657400000000, 0.0061514600000000, -0.0016615100000000 ] - [ 0.0147266400000000, 0.0000000000000000, -0.0013527500000000 ] - [ 0.0188657400000000, -0.0061514600000000, -0.0016615100000000 ] - [ 0.0095459000000000, 0.0000000000000000, 0.0241268800000000 ] - [ 0.0004815300000000, -0.0009846500000000, 0.0009066100000000 ] - [ 0.0004815300000000, 0.0009846500000000, 0.0009066100000000 ] - [ -0.0021891600000000, 0.0000000000000000, 0.0050976300000000 ] - [ -0.0012512000000000, 0.0008956000000000, 0.0021359500000000 ] - [ -0.0012512000000000, -0.0008956000000000, 0.0021359500000000 ] - [ -0.0118112700000000, 0.0000000000000000, -0.0074814500000000 ] - [ -0.0010508700000000, -0.0000242200000000, -0.0007427000000000 ] - [ -0.0010508700000000, 0.0000242200000000, -0.0007427000000000 ] - [ 0.0036538700000000, -0.0077084200000000, -0.0008539400000000 ] - [ 0.0003323800000000, 0.0000000000000000, -0.0006488100000000 ] - [ 0.0036538700000000, 0.0077084200000000, -0.0008539400000000 ] - [ 0.0008518000000000, -0.0020775200000000, 0.0009308000000000 ] - [ 0.0003401700000000, 0.0000000000000000, 0.0005696400000000 ] - [ 0.0008518000000000, 0.0020775200000000, 0.0009308000000000 ] - [ 0.0037532200000000, 0.0000000000000000, 0.0063587000000000 ] - [ 0.0001404000000000, -0.0011191500000000, 0.0021085800000000 ] - [ 0.0001404000000000, 0.0011191500000000, 0.0021085800000000 ] - [ 0.0035453500000000, 0.0000000000000000, -0.0027424800000000 ] - [ 0.0019361600000000, -0.0004283700000000, -0.0041923900000000 ] - [ 0.0019361600000000, 0.0004283700000000, -0.0041923900000000 ] - [ 0.0028470400000000, -0.0002191700000000, -0.0025399900000000 ] - [ 0.0018994700000000, 0.0000000000000000, -0.0018479600000000 ] - [ 0.0028470400000000, 0.0002191700000000, -0.0025399900000000 ] - [ 0.0009805100000000, -0.0003299700000000, 0.0010447200000000 ] - [ 0.0003318000000000, 0.0000000000000000, 0.0002520200000000 ] - [ 0.0009805100000000, 0.0003299700000000, 0.0010447200000000 ] - [ 0.0018271900000000, -0.0000899400000000, -0.0017981400000000 ] - [ 0.0015185400000000, 0.0000000000000000, -0.0021854800000000 ] - [ 0.0018271900000000, 0.0000899400000000, -0.0017981400000000 ] - [ -0.0406895100000000, 0.0000000000000000, -0.0757679100000000 ] - [ -0.0016606500000000, -0.0000776100000000, -0.0012479500000000 ] - [ -0.0016606500000000, 0.0000776100000000, -0.0012479500000000 ] - [ 0.0010599900000000, 0.0000524800000000, 0.0012102200000000 ] - [ 0.0007963100000000, 0.0000000000000000, 0.0008673400000000 ] - [ 0.0010599900000000, -0.0000524800000000, 0.0012102200000000 ] - [ 0.0010640100000000, 0.0002868000000000, 0.0010700600000000 ] - [ 0.0006458200000000, 0.0000000000000000, 0.0006437700000000 ] - [ 0.0010640100000000, -0.0002868000000000, 0.0010700600000000 ] - [ 0.0008381500000000, 0.0002077100000000, -0.0010468000000000 ] - [ 0.0000105500000000, 0.0000000000000000, -0.0002622300000000 ] - [ 0.0008381500000000, -0.0002077100000000, -0.0010468000000000 ] - [ 0.0004002300000000, 0.0000000000000000, -0.0004816000000000 ] - [ 0.0005742200000000, 0.0001340600000000, -0.0005429700000000 ] - [ 0.0005742200000000, -0.0001340600000000, -0.0005429700000000 ] - [ 0.0011986100000000, 0.0000000000000000, 0.0024744400000000 ] - [ 0.0002336300000000, 0.0003284900000000, 0.0007163200000000 ] - [ 0.0002336300000000, -0.0003284900000000, 0.0007163200000000 ] - [ -0.0001548300000000, -0.0001027900000000, 0.0023179400000000 ] - [ 0.0001429200000000, 0.0000000000000000, 0.0021346100000000 ] - [ -0.0001548300000000, 0.0001027900000000, 0.0023179400000000 ] - [ 0.0022728200000000, 0.0017126900000000, -0.0036892400000000 ] - [ 0.0020264400000000, 0.0000000000000000, -0.0039566200000000 ] - [ 0.0022728200000000, -0.0017126900000000, -0.0036892400000000 ] - [ -0.0065841700000000, 0.0000000000000000, -0.0029809600000000 ] - [ 0.0010816700000000, -0.0002033900000000, -0.0026785500000000 ] - [ 0.0010816700000000, 0.0002033900000000, -0.0026785500000000 ] - [ -0.0016094800000000, 0.0000000000000000, 0.0042898200000000 ] - [ -0.0014291500000000, -0.0007102400000000, 0.0014180400000000 ] - [ -0.0014291500000000, 0.0007102400000000, 0.0014180400000000 ] - [ 0.0079193600000000, 0.0000000000000000, 0.0163167800000000 ] - [ 0.0007758100000000, 0.0007040900000000, -0.0021849300000000 ] - [ 0.0007758100000000, -0.0007040900000000, -0.0021849300000000 ] - [ 0.0022562600000000, -0.0000250000000000, 0.0012388500000000 ] - [ 0.0019036100000000, 0.0000000000000000, 0.0011395000000000 ] - [ 0.0022562600000000, 0.0000250000000000, 0.0012388500000000 ]- atom: 91 displacement: [ 0.0014816892833220, 0.0000000000000000, -0.0098896206634880 ] forces: - [ -0.0047954300000000, 0.0045630100000000, 0.0014654000000000 ] - [ -0.0014021000000000, 0.0000000000000000, -0.0001797400000000 ] - [ -0.0047954300000000, -0.0045630100000000, 0.0014654000000000 ] - [ 0.0021754100000000, 0.0000000000000000, 0.0006989500000000 ] - [ 0.0016829700000000, -0.0001362700000000, 0.0007276400000000 ] - [ 0.0016829700000000, 0.0001362700000000, 0.0007276400000000 ] - [ 0.0011202600000000, 0.0000000000000000, 0.0001217200000000 ] - [ 0.0005855200000000, 0.0000850000000000, 0.0001419000000000 ] - [ 0.0005855200000000, -0.0000850000000000, 0.0001419000000000 ] - [ -0.0027795000000000, -0.0033025700000000, -0.0009035600000000 ] - [ -0.0002070200000000, 0.0000000000000000, 0.0003103800000000 ] - [ -0.0027795000000000, 0.0033025700000000, -0.0009035600000000 ] - [ -0.0239573500000000, 0.0000000000000000, -0.0350671600000000 ] - [ -0.0022301400000000, -0.0035587300000000, -0.0031777800000000 ] - [ -0.0022301400000000, 0.0035587300000000, -0.0031777800000000 ] - [ 0.0044840900000000, 0.0000000000000000, 0.0080391300000000 ] - [ -0.0010759200000000, -0.0011654100000000, 0.0006625200000000 ] - [ -0.0010759200000000, 0.0011654100000000, 0.0006625200000000 ] - [ -0.0047859400000000, 0.0000000000000000, -0.0124645200000000 ] - [ -0.0048675200000000, -0.0001811000000000, -0.0142297100000000 ] - [ -0.0048675200000000, 0.0001811000000000, -0.0142297100000000 ] - [ 0.0023217800000000, -0.0025443900000000, -0.0000205300000000 ] - [ -0.0001632900000000, 0.0000000000000000, -0.0006661000000000 ] - [ 0.0023217800000000, 0.0025443900000000, -0.0000205300000000 ] - [ 0.0015758700000000, -0.0009346600000000, 0.0031963300000000 ] - [ 0.0013037200000000, 0.0000000000000000, 0.0020043700000000 ] - [ 0.0015758700000000, 0.0009346600000000, 0.0031963300000000 ] - [ -0.0062344100000000, -0.0001477100000000, 0.0079097000000000 ] - [ -0.0065436300000000, 0.0000000000000000, 0.0082449400000000 ] - [ -0.0062344100000000, 0.0001477100000000, 0.0079097000000000 ] - [ 0.0007271200000000, -0.0000138100000000, -0.0015097500000000 ] - [ 0.0004626300000000, 0.0000000000000000, -0.0010694900000000 ] - [ 0.0007271200000000, 0.0000138100000000, -0.0015097500000000 ] - [ 0.0002644900000000, 0.0007176000000000, 0.0003125000000000 ] - [ -0.0000430500000000, 0.0000000000000000, -0.0005290200000000 ] - [ 0.0002644900000000, -0.0007176000000000, 0.0003125000000000 ] - [ -0.0022663200000000, 0.0027890600000000, -0.0144347400000000 ] - [ -0.0034308300000000, 0.0000000000000000, -0.0141108200000000 ] - [ -0.0022663200000000, -0.0027890600000000, -0.0144347400000000 ] - [ -0.0030751400000000, 0.0000000000000000, 0.0023045600000000 ] - [ -0.0012439600000000, -0.0001030800000000, -0.0006901800000000 ] - [ -0.0012439600000000, 0.0001030800000000, -0.0006901800000000 ] - [ 0.0040348100000000, 0.0000000000000000, 0.0107919100000000 ] - [ 0.0001004100000000, 0.0009892000000000, 0.0035068200000000 ] - [ 0.0001004100000000, -0.0009892000000000, 0.0035068200000000 ] - [ -0.0044025800000000, 0.0000000000000000, 0.0000339100000000 ] - [ -0.0091731300000000, 0.0030780600000000, 0.0061209000000000 ] - [ -0.0091731300000000, -0.0030780600000000, 0.0061209000000000 ] - [ -0.0072698200000000, 0.0002733900000000, 0.0116818300000000 ] - [ -0.0075104000000000, 0.0000000000000000, 0.0119481600000000 ] - [ -0.0072698200000000, -0.0002733900000000, 0.0116818300000000 ] - [ 0.0146933000000000, 0.0000000000000000, -0.0011074900000000 ] - [ 0.0147512900000000, 0.0002059300000000, -0.0009125900000000 ] - [ 0.0147512900000000, -0.0002059300000000, -0.0009125900000000 ] - [ -0.0120279700000000, 0.0000000000000000, 0.0060208300000000 ] - [ -0.0072993900000000, -0.0012325700000000, 0.0116758100000000 ] - [ -0.0072993900000000, 0.0012325700000000, 0.0116758100000000 ] - [ 0.0112092300000000, -0.0061601100000000, -0.0001744600000000 ] - [ 0.0153601200000000, 0.0000000000000000, -0.0004554700000000 ] - [ 0.0112092300000000, 0.0061601100000000, -0.0001744600000000 ] - [ -0.0093837300000000, 0.0000000000000000, -0.0235527600000000 ] - [ -0.0001576000000000, 0.0009871500000000, 0.0000194900000000 ] - [ -0.0001576000000000, -0.0009871500000000, 0.0000194900000000 ] - [ 0.0026945100000000, 0.0000000000000000, -0.0041809500000000 ] - [ 0.0017500200000000, -0.0008834500000000, -0.0011991300000000 ] - [ 0.0017500200000000, 0.0008834500000000, -0.0011991300000000 ] - [ 0.0101094400000000, 0.0000000000000000, 0.0082074100000000 ] - [ -0.0006175600000000, 0.0000246900000000, 0.0015278200000000 ] - [ -0.0006175600000000, -0.0000246900000000, 0.0015278200000000 ] - [ -0.0028238700000000, 0.0076304800000000, -0.0001546100000000 ] - [ 0.0004583700000000, 0.0000000000000000, -0.0004030100000000 ] - [ -0.0028238700000000, -0.0076304800000000, -0.0001546100000000 ] - [ -0.0004079700000000, 0.0020828800000000, -0.0002257300000000 ] - [ 0.0001102400000000, 0.0000000000000000, 0.0001277400000000 ] - [ -0.0004079700000000, -0.0020828800000000, -0.0002257300000000 ] - [ -0.0034154000000000, 0.0000000000000000, -0.0023034000000000 ] - [ 0.0000893200000000, 0.0011041500000000, 0.0018673200000000 ] - [ 0.0000893200000000, -0.0011041500000000, 0.0018673200000000 ] - [ 0.0003161100000000, 0.0000000000000000, -0.0061399700000000 ] - [ 0.0019432900000000, 0.0004261200000000, -0.0046834700000000 ] - [ 0.0019432900000000, -0.0004261200000000, -0.0046834700000000 ] - [ -0.0000274500000000, 0.0002162400000000, -0.0006881000000000 ] - [ 0.0009057000000000, 0.0000000000000000, -0.0013668700000000 ] - [ -0.0000274500000000, -0.0002162400000000, -0.0006881000000000 ] - [ -0.0010334000000000, 0.0003227300000000, -0.0008443400000000 ] - [ -0.0003926600000000, 0.0000000000000000, -0.0000701100000000 ] - [ -0.0010334000000000, -0.0003227300000000, -0.0008443400000000 ] - [ -0.0000476800000000, 0.0000905200000000, -0.0031165200000000 ] - [ 0.0002606500000000, 0.0000000000000000, -0.0027337000000000 ] - [ -0.0000476800000000, -0.0000905200000000, -0.0031165200000000 ] - [ 0.0423928000000000, 0.0000000000000000, 0.0771437200000000 ] - [ 0.0031856200000000, 0.0000768300000000, 0.0027282500000000 ] - [ 0.0031856200000000, -0.0000768300000000, 0.0027282500000000 ] - [ -0.0007178100000000, -0.0000517900000000, -0.0002856900000000 ] - [ -0.0004562000000000, 0.0000000000000000, 0.0000564100000000 ] - [ -0.0007178100000000, 0.0000517900000000, -0.0002856900000000 ] - [ -0.0005478100000000, -0.0002908400000000, -0.0001534200000000 ] - [ -0.0001292100000000, 0.0000000000000000, 0.0002803800000000 ] - [ -0.0005478100000000, 0.0002908400000000, -0.0001534200000000 ] - [ -0.0025015500000000, -0.0002065800000000, 0.0018418100000000 ] - [ -0.0016746600000000, 0.0000000000000000, 0.0010563800000000 ] - [ -0.0025015500000000, 0.0002065800000000, 0.0018418100000000 ] - [ 0.0003986300000000, 0.0000000000000000, -0.0005670700000000 ] - [ 0.0002205700000000, -0.0001335200000000, -0.0005084000000000 ] - [ 0.0002205700000000, 0.0001335200000000, -0.0005084000000000 ] - [ -0.0007239500000000, 0.0000000000000000, -0.0017731400000000 ] - [ 0.0002239900000000, -0.0003272600000000, -0.0000219300000000 ] - [ 0.0002239900000000, 0.0003272600000000, -0.0000219300000000 ] - [ 0.0003925100000000, 0.0001071400000000, 0.0016543300000000 ] - [ 0.0000920900000000, 0.0000000000000000, 0.0018370500000000 ] - [ 0.0003925100000000, -0.0001071400000000, 0.0016543300000000 ] - [ 0.0016191900000000, -0.0016994200000000, -0.0051891800000000 ] - [ 0.0018602000000000, 0.0000000000000000, -0.0049206300000000 ] - [ 0.0016191900000000, 0.0016994200000000, -0.0051891800000000 ] - [ 0.0094273300000000, 0.0000000000000000, -0.0002159400000000 ] - [ 0.0017253300000000, 0.0002060700000000, -0.0005376600000000 ] - [ 0.0017253300000000, -0.0002060700000000, -0.0005376600000000 ] - [ 0.0015556900000000, 0.0000000000000000, -0.0040985300000000 ] - [ 0.0013778600000000, 0.0007181000000000, -0.0012420900000000 ] - [ 0.0013778600000000, -0.0007181000000000, -0.0012420900000000 ] - [ -0.0059868300000000, 0.0000000000000000, -0.0209115100000000 ] - [ 0.0010060800000000, -0.0006976600000000, -0.0027330000000000 ] - [ 0.0010060800000000, 0.0006976600000000, -0.0027330000000000 ] - [ -0.0007093000000000, 0.0000248900000000, 0.0002501000000000 ] - [ -0.0003540000000000, 0.0000000000000000, 0.0003516600000000 ] - [ -0.0007093000000000, -0.0000248900000000, 0.0002501000000000 ]