# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a91e0fce-9f00-434c-b1d0-d9236ab2ede0/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 Ba3NaBiO6 / R-3c (167) / materials id 556316](https://mdr.nims.go.jp/datasets/40280ada-5ea5-4449-be71-473878037bd9) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.201447046666671, 3.003056853333330, 4.055981306666663 ] # a - [ -5.201447043333328, 3.003056853333330, 4.055981306666663 ] # b - [ -0.000000003333328, -6.006113706666669, 4.055981306666663 ] # c points: - symbol: Ba # 1 coordinates: [ 0.898220190000000, 0.250000000000002, 0.601779800000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.101779810000000, 0.750000000000001, 0.398220200000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.601779800000000, 0.898220190000002, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.398220200000001, 0.101779810000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.398220200000000, 0.101779810000001, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.250000000000000, 0.601779800000002, 0.898220190000000 ] mass: 137.327000 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.750000000000002, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.250000000000001, 0.250000000000000 ] mass: 22.989769 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 208.980400 - symbol: O # 11 coordinates: [ 0.917996050000000, 0.719760150000002, 0.052637300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.719760150000000, 0.052637300000002, 0.917996050000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.947362700000000, 0.082003950000001, 0.280239850000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.052637300000000, 0.917996050000002, 0.719760150000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.582003960000000, 0.447362700000002, 0.780239850000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.780239850000000, 0.582003960000002, 0.447362700000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.082003950000000, 0.280239850000001, 0.947362700000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.280239850000000, 0.947362700000001, 0.082003950000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.552637300000000, 0.219760150000001, 0.417996040000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.417996040000000, 0.552637300000001, 0.219760150000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.219760150000000, 0.417996040000001, 0.552637300000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.447362700000000, 0.780239850000002, 0.582003960000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.096127096108887, 0.055499004729617, 0.082183153257005 ] # a* - [ -0.096127096108887, 0.055499004836316, 0.082183153257005 ] # b* - [ 0.000000000000000, -0.110998009565933, 0.082183153257005 ] # c*unit_cell: lattice: - [ 10.402894090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.201447040000000, 9.009170559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.167943920000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.314886860000000, 0.981553530000000, 0.583333330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.685113140000000, 0.018446470000000, 0.416666670000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.018446470000000, 0.333333330000000, 0.583333330000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.314886860000000, 0.416666670000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.981553530000000, 0.666666670000000, 0.416666670000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.666666670000000, 0.685113140000000, 0.583333330000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.981553530000000, 0.314886860000000, 0.916666670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.351779810000000, 0.351779810000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 9 coordinates: [ 0.685113140000000, 0.666666670000000, 0.916666670000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.648220190000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 11 coordinates: [ 0.648220190000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 12 coordinates: [ 0.333333330000000, 0.018446470000000, 0.916666670000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 13 coordinates: [ 0.648220190000000, 0.648220190000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.018446470000000, 0.685113140000000, 0.083333330000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 15 coordinates: [ 0.351779810000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 16 coordinates: [ 0.666666670000000, 0.981553530000000, 0.083333330000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 17 coordinates: [ 0.314886860000000, 0.333333330000000, 0.083333330000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 18 coordinates: [ 0.000000000000000, 0.351779810000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 20 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 208.980400 reduced_to: 26 - symbol: O # 31 coordinates: [ 0.354531550000000, 0.510827200000000, 0.563464500000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.156295650000000, 0.645468450000000, 0.563464500000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.510827200000000, 0.156295650000000, 0.436535500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.489172800000000, 0.843704350000000, 0.563464500000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.978801790000000, 0.822962320000000, 0.603202170000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.177037680000000, 0.155839470000000, 0.603202170000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.645468450000000, 0.489172800000000, 0.436535500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.843704350000000, 0.354531550000000, 0.436535500000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.155839470000000, 0.978801790000000, 0.396797830000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.021198210000000, 0.177037680000000, 0.396797830000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.822962320000000, 0.844160530000000, 0.396797830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.844160530000000, 0.021198210000000, 0.603202170000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.021198210000000, 0.844160530000000, 0.896797830000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.822962320000000, 0.978801790000000, 0.896797830000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.177493860000000, 0.489628980000000, 0.769868830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.155839470000000, 0.177037680000000, 0.896797830000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.645468450000000, 0.156295650000000, 0.936535500000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.843704350000000, 0.489172800000000, 0.936535500000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.312135120000000, 0.822506140000000, 0.769868830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.510371020000000, 0.687864880000000, 0.769868830000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 51 coordinates: [ 0.822506140000000, 0.312135120000000, 0.730131170000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 52 coordinates: [ 0.687864880000000, 0.510371020000000, 0.730131170000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 53 coordinates: [ 0.489628980000000, 0.177493860000000, 0.730131170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 54 coordinates: [ 0.510827200000000, 0.354531550000000, 0.936535500000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 55 coordinates: [ 0.687864880000000, 0.177493860000000, 0.230131170000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.489628980000000, 0.312135120000000, 0.230131170000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.844160530000000, 0.822962320000000, 0.103202170000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.822506140000000, 0.510371020000000, 0.230131170000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.312135120000000, 0.489628980000000, 0.269868830000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.510371020000000, 0.822506140000000, 0.269868830000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.978801790000000, 0.155839470000000, 0.103202170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.177037680000000, 0.021198210000000, 0.103202170000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.489172800000000, 0.645468450000000, 0.063464500000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.354531550000000, 0.843704350000000, 0.063464500000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.156295650000000, 0.510827200000000, 0.063464500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.177493860000000, 0.687864880000000, 0.269868830000000 ] mass: 15.999400 reduced_to: 42supercell: lattice: - [ 10.402894090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.201447040000000, 9.009170559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.167943920000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.314886860000000, 0.981553530000000, 0.583333330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.685113140000000, 0.018446470000000, 0.416666670000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.018446470000000, 0.333333330000000, 0.583333330000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.314886860000000, 0.416666670000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.981553530000000, 0.666666670000000, 0.416666670000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.666666670000000, 0.685113140000000, 0.583333330000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.981553530000000, 0.314886860000000, 0.916666670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.351779810000000, 0.351779810000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 9 coordinates: [ 0.685113140000000, 0.666666670000000, 0.916666670000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.648220190000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 11 coordinates: [ 0.648220190000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 12 coordinates: [ 0.333333330000000, 0.018446470000000, 0.916666670000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 13 coordinates: [ 0.648220190000000, 0.648220190000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.018446470000000, 0.685113140000000, 0.083333330000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 15 coordinates: [ 0.351779810000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 16 coordinates: [ 0.666666670000000, 0.981553530000000, 0.083333330000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 17 coordinates: [ 0.314886860000000, 0.333333330000000, 0.083333330000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 18 coordinates: [ 0.000000000000000, 0.351779810000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 20 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 208.980400 reduced_to: 26 - symbol: O # 31 coordinates: [ 0.354531550000000, 0.510827200000000, 0.563464500000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.156295650000000, 0.645468450000000, 0.563464500000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.510827200000000, 0.156295650000000, 0.436535500000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.489172800000000, 0.843704350000000, 0.563464500000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.978801790000000, 0.822962320000000, 0.603202170000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.177037680000000, 0.155839470000000, 0.603202170000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.645468450000000, 0.489172800000000, 0.436535500000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.843704350000000, 0.354531550000000, 0.436535500000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.155839470000000, 0.978801790000000, 0.396797830000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.021198210000000, 0.177037680000000, 0.396797830000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.822962320000000, 0.844160530000000, 0.396797830000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.844160530000000, 0.021198210000000, 0.603202170000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.021198210000000, 0.844160530000000, 0.896797830000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.822962320000000, 0.978801790000000, 0.896797830000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.177493860000000, 0.489628980000000, 0.769868830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.155839470000000, 0.177037680000000, 0.896797830000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.645468450000000, 0.156295650000000, 0.936535500000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.843704350000000, 0.489172800000000, 0.936535500000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.312135120000000, 0.822506140000000, 0.769868830000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.510371020000000, 0.687864880000000, 0.769868830000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 51 coordinates: [ 0.822506140000000, 0.312135120000000, 0.730131170000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 52 coordinates: [ 0.687864880000000, 0.510371020000000, 0.730131170000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 53 coordinates: [ 0.489628980000000, 0.177493860000000, 0.730131170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 54 coordinates: [ 0.510827200000000, 0.354531550000000, 0.936535500000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 55 coordinates: [ 0.687864880000000, 0.177493860000000, 0.230131170000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.489628980000000, 0.312135120000000, 0.230131170000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.844160530000000, 0.822962320000000, 0.103202170000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.822506140000000, 0.510371020000000, 0.230131170000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.312135120000000, 0.489628980000000, 0.269868830000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.510371020000000, 0.822506140000000, 0.269868830000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 61 coordinates: [ 0.978801790000000, 0.155839470000000, 0.103202170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.177037680000000, 0.021198210000000, 0.103202170000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.489172800000000, 0.645468450000000, 0.063464500000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.354531550000000, 0.843704350000000, 0.063464500000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.156295650000000, 0.510827200000000, 0.063464500000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.177493860000000, 0.687864880000000, 0.269868830000000 ] mass: 15.999400 reduced_to: 42displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0653525900000000, 0.0029820900000000, -0.0115892700000000 ] - [ 0.0088845900000000, 0.0013168300000000, -0.0048211700000000 ] - [ 0.0023318700000000, -0.0020305200000000, -0.0005586400000000 ] - [ -0.0015515000000000, -0.0060623400000000, 0.0037385800000000 ] - [ 0.0000737300000000, 0.0069927400000000, 0.0036695700000000 ] - [ 0.0039827700000000, 0.0010778700000000, -0.0006478500000000 ] - [ 0.0006585500000000, -0.0000422000000000, 0.0002213800000000 ] - [ -0.0017781100000000, -0.0048324100000000, -0.0033534800000000 ] - [ 0.0007554000000000, 0.0004316000000000, 0.0003104900000000 ] - [ -0.0015463100000000, 0.0053581100000000, -0.0039940500000000 ] - [ 0.0099876900000000, 0.0012988000000000, 0.0064266100000000 ] - [ -0.0027242100000000, 0.0001068300000000, 0.0008990900000000 ] - [ 0.0006553900000000, 0.0005436700000000, 0.0005221700000000 ] - [ -0.0002224600000000, 0.0002218200000000, 0.0004321300000000 ] - [ -0.0038563700000000, -0.0007611800000000, 0.0001268300000000 ] - [ 0.0004342900000000, -0.0001650700000000, 0.0003016400000000 ] - [ -0.0004328500000000, -0.0003370300000000, 0.0002975900000000 ] - [ 0.0006177600000000, -0.0003519200000000, 0.0005714400000000 ] - [ 0.0035501100000000, -0.0001113900000000, -0.0030816600000000 ] - [ 0.0006248000000000, -0.0000334800000000, 0.0010965400000000 ] - [ 0.0000487100000000, 0.0001869600000000, 0.0001483700000000 ] - [ 0.0009624200000000, 0.0041266600000000, -0.0000989800000000 ] - [ 0.0000398300000000, -0.0021937500000000, -0.0016396800000000 ] - [ 0.0000106100000000, -0.0003831800000000, 0.0005408300000000 ] - [ 0.0012228200000000, -0.0000379200000000, -0.0003248800000000 ] - [ 0.0300716400000000, -0.0007370800000000, 0.0110974700000000 ] - [ 0.0021794100000000, 0.0049019800000000, -0.0033660000000000 ] - [ 0.0017802500000000, 0.0037163200000000, 0.0028147800000000 ] - [ 0.0011778800000000, -0.0191283700000000, 0.0060562900000000 ] - [ -0.0007455600000000, -0.0010251200000000, 0.0003035000000000 ] - [ -0.0010073500000000, 0.0039727100000000, 0.0008591800000000 ] - [ 0.0060381800000000, 0.0008956100000000, 0.0011580800000000 ] - [ 0.0066044500000000, 0.0025617000000000, -0.0014103600000000 ] - [ 0.0040874900000000, 0.0029097100000000, -0.0025795800000000 ] - [ -0.0035277500000000, -0.0042921500000000, -0.0001320800000000 ] - [ 0.0007479400000000, 0.0011540200000000, -0.0013981500000000 ] - [ 0.0003493000000000, -0.0017450900000000, 0.0001111100000000 ] - [ -0.0014088500000000, -0.0015447700000000, 0.0002095100000000 ] - [ 0.0037520600000000, -0.0002564800000000, 0.0003515100000000 ] - [ -0.0031936900000000, 0.0018386100000000, -0.0020123400000000 ] - [ -0.0037098500000000, -0.0012621300000000, -0.0015663400000000 ] - [ -0.0064525600000000, 0.0000912100000000, 0.0012616400000000 ] - [ -0.0002371500000000, -0.0001852100000000, 0.0017155200000000 ] - [ -0.0019851400000000, -0.0001200400000000, -0.0007940200000000 ] - [ 0.0003392500000000, 0.0013703600000000, 0.0001725400000000 ] - [ -0.0002606600000000, 0.0002937100000000, 0.0013596400000000 ] - [ -0.0003129300000000, -0.0003262300000000, -0.0011060200000000 ] - [ -0.0004218600000000, -0.0006825000000000, 0.0000496300000000 ] - [ 0.0050162100000000, 0.0007922800000000, 0.0003540200000000 ] - [ -0.0019487200000000, 0.0018109400000000, -0.0016962000000000 ] - [ -0.0014875300000000, -0.0013836400000000, -0.0000858700000000 ] - [ -0.0000935600000000, -0.0018773800000000, 0.0003481200000000 ] - [ 0.0049575600000000, 0.0011019400000000, 0.0009935900000000 ] - [ 0.0008415500000000, -0.0006779700000000, -0.0006132200000000 ] - [ -0.0004066000000000, -0.0003567600000000, 0.0008137500000000 ] - [ 0.0011153600000000, -0.0005938000000000, 0.0007164500000000 ] - [ -0.0003651500000000, -0.0000611900000000, -0.0004756700000000 ] - [ -0.0003615000000000, -0.0006840500000000, -0.0004229800000000 ] - [ -0.0002216400000000, 0.0009130400000000, -0.0005820500000000 ] - [ -0.0000336200000000, 0.0007026900000000, 0.0012791100000000 ] - [ -0.0003081900000000, -0.0000349200000000, -0.0004338600000000 ] - [ 0.0005704500000000, 0.0001567800000000, -0.0006007700000000 ] - [ -0.0000414100000000, 0.0002384700000000, -0.0003394200000000 ] - [ 0.0001404800000000, 0.0001494900000000, -0.0006015000000000 ] - [ 0.0000855300000000, 0.0000455300000000, -0.0004845300000000 ] - [ 0.0012992900000000, 0.0000562000000000, -0.0005180600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0656967900000000, -0.0029698800000000, 0.0118930300000000 ] - [ -0.0088346500000000, -0.0013472000000000, 0.0047489800000000 ] - [ -0.0023835200000000, 0.0020408600000000, 0.0005627900000000 ] - [ 0.0015481300000000, 0.0061112600000000, -0.0037484800000000 ] - [ 0.0000018300000000, -0.0070131800000000, -0.0036864700000000 ] - [ -0.0039536700000000, -0.0011331100000000, 0.0006500900000000 ] - [ -0.0006234200000000, 0.0000790100000000, -0.0002217000000000 ] - [ 0.0017770200000000, 0.0047868100000000, 0.0033659800000000 ] - [ -0.0008026600000000, -0.0004258500000000, -0.0003094800000000 ] - [ 0.0015538100000000, -0.0053191900000000, 0.0040059700000000 ] - [ -0.0098735100000000, -0.0012812700000000, -0.0063326200000000 ] - [ 0.0027423500000000, -0.0001535000000000, -0.0009497300000000 ] - [ -0.0006261400000000, -0.0005023600000000, -0.0005271800000000 ] - [ 0.0001890600000000, -0.0002545900000000, -0.0004316900000000 ] - [ 0.0038024300000000, 0.0007639700000000, -0.0001027100000000 ] - [ -0.0004488600000000, 0.0002147400000000, -0.0003032800000000 ] - [ 0.0004848300000000, 0.0003238200000000, -0.0003004600000000 ] - [ -0.0005935600000000, 0.0003061900000000, -0.0005756700000000 ] - [ -0.0035817600000000, 0.0001167300000000, 0.0031178900000000 ] - [ -0.0006274100000000, 0.0000327100000000, -0.0011052000000000 ] - [ -0.0000455300000000, -0.0001887000000000, -0.0001495300000000 ] - [ -0.0009754100000000, -0.0041172700000000, 0.0001012900000000 ] - [ -0.0000555800000000, 0.0021945400000000, 0.0016361100000000 ] - [ -0.0000207600000000, 0.0003860400000000, -0.0005426500000000 ] - [ -0.0012141200000000, 0.0000413900000000, 0.0003349500000000 ] - [ -0.0304958900000000, 0.0007647000000000, -0.0112910900000000 ] - [ -0.0022102300000000, -0.0049283100000000, 0.0033803600000000 ] - [ -0.0018256800000000, -0.0037514200000000, -0.0028380600000000 ] - [ -0.0012647500000000, 0.0190382000000000, -0.0059879400000000 ] - [ 0.0007408200000000, 0.0010242100000000, -0.0003148100000000 ] - [ 0.0010248400000000, -0.0039566000000000, -0.0008713400000000 ] - [ -0.0060296000000000, -0.0009682500000000, -0.0011689600000000 ] - [ -0.0064839000000000, -0.0023788100000000, 0.0012282000000000 ] - [ -0.0036316000000000, -0.0031192200000000, 0.0024991500000000 ] - [ 0.0033327200000000, 0.0042437500000000, 0.0001501700000000 ] - [ -0.0011072900000000, -0.0009582600000000, 0.0014418300000000 ] - [ -0.0003722900000000, 0.0017512500000000, -0.0001000700000000 ] - [ 0.0014244900000000, 0.0015689400000000, -0.0001913200000000 ] - [ -0.0038794700000000, 0.0002535300000000, -0.0005182600000000 ] - [ 0.0032138700000000, -0.0018701100000000, 0.0020271800000000 ] - [ 0.0037248300000000, 0.0012891100000000, 0.0015772700000000 ] - [ 0.0064797200000000, -0.0000974100000000, -0.0012636900000000 ] - [ 0.0002240300000000, 0.0002024400000000, -0.0017254200000000 ] - [ 0.0019882800000000, 0.0001168700000000, 0.0007751700000000 ] - [ -0.0003239800000000, -0.0014013400000000, -0.0001677700000000 ] - [ 0.0002449200000000, -0.0003143900000000, -0.0013675200000000 ] - [ 0.0003043500000000, 0.0003127400000000, 0.0011175900000000 ] - [ 0.0004386700000000, 0.0006674800000000, -0.0000434500000000 ] - [ -0.0049837900000000, -0.0008522400000000, -0.0002763100000000 ] - [ 0.0019605300000000, -0.0017835700000000, 0.0016857800000000 ] - [ 0.0015150700000000, 0.0013568600000000, 0.0000724500000000 ] - [ 0.0001060300000000, 0.0019156400000000, -0.0003545300000000 ] - [ -0.0049400600000000, -0.0009903800000000, -0.0008824600000000 ] - [ -0.0008421700000000, 0.0007119600000000, 0.0006318300000000 ] - [ 0.0004466700000000, 0.0003477100000000, -0.0008244800000000 ] - [ -0.0011384800000000, 0.0005811800000000, -0.0007308700000000 ] - [ 0.0003731000000000, 0.0000730700000000, 0.0004783300000000 ] - [ 0.0003529100000000, 0.0007047700000000, 0.0004220900000000 ] - [ 0.0002096300000000, -0.0009303800000000, 0.0005900400000000 ] - [ 0.0000587800000000, -0.0007000100000000, -0.0012632100000000 ] - [ 0.0003146700000000, 0.0000176600000000, 0.0004346200000000 ] - [ -0.0005934100000000, -0.0001550100000000, 0.0006025400000000 ] - [ 0.0000345500000000, -0.0002584200000000, 0.0003338900000000 ] - [ -0.0001142400000000, -0.0001507500000000, 0.0006033700000000 ] - [ -0.0001012200000000, -0.0000281300000000, 0.0004812400000000 ] - [ -0.0013111200000000, -0.0000409900000000, 0.0005182200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0118731900000000, 0.0065664800000000, -0.0640930700000000 ] - [ -0.0047771000000000, 0.0010902400000000, -0.0003405200000000 ] - [ 0.0000691200000000, -0.0007031800000000, -0.0026468100000000 ] - [ 0.0039716800000000, -0.0065278600000000, 0.0006787900000000 ] - [ 0.0026558600000000, 0.0058394100000000, 0.0006820800000000 ] - [ 0.0006670300000000, 0.0002604100000000, -0.0026453900000000 ] - [ 0.0005415900000000, 0.0000638600000000, 0.0013667600000000 ] - [ -0.0033841700000000, 0.0035685100000000, -0.0003649600000000 ] - [ -0.0002893300000000, 0.0005160300000000, 0.0012936900000000 ] - [ -0.0037668500000000, -0.0051879000000000, 0.0006414000000000 ] - [ 0.0077243000000000, -0.0001883200000000, 0.0006483000000000 ] - [ -0.0009240400000000, 0.0003841800000000, 0.0123818300000000 ] - [ 0.0002385900000000, -0.0004522900000000, 0.0013699700000000 ] - [ 0.0004115100000000, -0.0002689700000000, 0.0024867400000000 ] - [ -0.0008352900000000, 0.0005998600000000, 0.0122512600000000 ] - [ -0.0003047700000000, -0.0001465300000000, 0.0023482400000000 ] - [ 0.0000208100000000, 0.0003424000000000, 0.0023489800000000 ] - [ -0.0005599200000000, -0.0000538300000000, 0.0013019800000000 ] - [ -0.0024511600000000, 0.0001521100000000, 0.0000132300000000 ] - [ 0.0006813700000000, -0.0000542800000000, 0.0012726200000000 ] - [ -0.0000088500000000, 0.0000072300000000, 0.0012875300000000 ] - [ 0.0000392100000000, -0.0000318100000000, -0.0034113500000000 ] - [ -0.0013549600000000, 0.0020420000000000, 0.0000292200000000 ] - [ 0.0003872200000000, -0.0005672400000000, 0.0012721700000000 ] - [ -0.0004364300000000, 0.0005457100000000, 0.0035772700000000 ] - [ 0.0123959600000000, -0.0008640400000000, -0.0092262400000000 ] - [ -0.0033858400000000, -0.0067864300000000, 0.0060745300000000 ] - [ 0.0042022100000000, 0.0063609900000000, 0.0060785900000000 ] - [ 0.0069330600000000, -0.0102929700000000, -0.0093511800000000 ] - [ -0.0006768300000000, 0.0000897400000000, 0.0035767600000000 ] - [ -0.0003193400000000, 0.0005501200000000, 0.0021397800000000 ] - [ 0.0013212400000000, -0.0001274500000000, 0.0063905600000000 ] - [ -0.0018286200000000, -0.0027036000000000, 0.0063004200000000 ] - [ -0.0013045000000000, -0.0008053100000000, 0.0065912600000000 ] - [ 0.0006814000000000, -0.0010997000000000, 0.0063849800000000 ] - [ 0.0000407200000000, 0.0015127900000000, 0.0065810300000000 ] - [ -0.0006244800000000, 0.0026316500000000, 0.0008633000000000 ] - [ 0.0024751100000000, 0.0009905100000000, 0.0008737400000000 ] - [ -0.0021988100000000, -0.0001747900000000, 0.0076316800000000 ] - [ -0.0016367900000000, 0.0013801600000000, 0.0007338500000000 ] - [ -0.0017474500000000, -0.0012665200000000, 0.0007012900000000 ] - [ -0.0006477100000000, 0.0000155800000000, 0.0021476200000000 ] - [ 0.0017883500000000, 0.0001322700000000, -0.0025104100000000 ] - [ -0.0004674500000000, -0.0000577200000000, -0.0012779400000000 ] - [ 0.0002348600000000, 0.0021470100000000, 0.0007169500000000 ] - [ 0.0009982000000000, -0.0001956800000000, -0.0016515300000000 ] - [ -0.0016020300000000, 0.0000423700000000, -0.0025142700000000 ] - [ -0.0002470200000000, -0.0003630000000000, -0.0012328600000000 ] - [ -0.0008220500000000, 0.0017732400000000, 0.0080421000000000 ] - [ -0.0020196200000000, 0.0007397900000000, 0.0007468800000000 ] - [ -0.0025855800000000, -0.0007979900000000, 0.0008620300000000 ] - [ 0.0003952700000000, -0.0026212500000000, 0.0008696800000000 ] - [ 0.0016067500000000, 0.0033229100000000, 0.0066517700000000 ] - [ 0.0009753300000000, -0.0013361800000000, -0.0023394900000000 ] - [ 0.0016635500000000, -0.0001781100000000, -0.0023542700000000 ] - [ -0.0008463000000000, 0.0013321800000000, -0.0025242900000000 ] - [ 0.0001925800000000, 0.0003297700000000, -0.0016742800000000 ] - [ 0.0001733300000000, 0.0004045900000000, -0.0012411500000000 ] - [ -0.0001963900000000, 0.0004333300000000, -0.0012793200000000 ] - [ 0.0006624700000000, -0.0007720500000000, -0.0016520300000000 ] - [ 0.0002301000000000, -0.0003184200000000, -0.0015018400000000 ] - [ -0.0008477100000000, -0.0000553300000000, -0.0033444100000000 ] - [ 0.0003755300000000, -0.0000497400000000, -0.0015038400000000 ] - [ -0.0003711800000000, 0.0007754900000000, -0.0033509800000000 ] - [ -0.0001940400000000, -0.0003101600000000, -0.0016745700000000 ] - [ 0.0007814900000000, -0.0015842900000000, -0.0025038600000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0035722600000000, -0.0001388200000000, -0.0024678100000000 ] - [ 0.0006083000000000, -0.0000559700000000, 0.0006828800000000 ] - [ -0.0002227500000000, -0.0020642100000000, 0.0010881700000000 ] - [ -0.0000160300000000, 0.0004005900000000, -0.0003860300000000 ] - [ -0.0000325100000000, -0.0003432800000000, -0.0002946400000000 ] - [ 0.0000580900000000, 0.0021262400000000, 0.0013500600000000 ] - [ 0.0000580900000000, -0.0021262400000000, -0.0013500600000000 ] - [ 0.0009333600000000, 0.0041013500000000, 0.0000387700000000 ] - [ -0.0002227500000000, 0.0020642100000000, -0.0010881700000000 ] - [ 0.0009333600000000, -0.0041013500000000, -0.0000387700000000 ] - [ 0.0080745000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035722600000000, 0.0001388200000000, 0.0024678100000000 ] - [ 0.0000495400000000, 0.0002138800000000, -0.0000130900000000 ] - [ -0.0000160300000000, -0.0004005900000000, 0.0003860300000000 ] - [ 0.0003266600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006083000000000, 0.0000559700000000, -0.0006828800000000 ] - [ -0.0000325100000000, 0.0003432800000000, 0.0002946400000000 ] - [ 0.0000495400000000, -0.0002138800000000, 0.0000130900000000 ] - [ -0.0227387600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002396800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000516100000000, -0.0000115700000000, 0.0000001300000000 ] - [ 0.0001327600000000, -0.0000007900000000, -0.0000018300000000 ] - [ 0.0000516100000000, 0.0000115700000000, -0.0000001300000000 ] - [ 0.0001327600000000, 0.0000007900000000, 0.0000018300000000 ] - [ -0.0082174400000000, 0.0000247600000000, -0.0000474500000000 ] - [ -0.0082174400000000, -0.0000247600000000, 0.0000474500000000 ] - [ 0.0003514200000000, 0.0001064900000000, 0.0000000800000000 ] - [ 0.0009554100000000, 0.0001904900000000, 0.0000074600000000 ] - [ 0.0009554100000000, -0.0001904900000000, -0.0000074600000000 ] - [ 0.0003514200000000, -0.0001064900000000, -0.0000000800000000 ] - [ 0.0000941000000000, -0.0004038600000000, -0.0000319800000000 ] - [ -0.0002515500000000, 0.0004065900000000, 0.0001591300000000 ] - [ -0.0004254800000000, -0.0003418600000000, 0.0003369300000000 ] - [ -0.0008221400000000, -0.0003063600000000, -0.0001317600000000 ] - [ 0.0038780500000000, -0.0000212100000000, 0.0009886700000000 ] - [ 0.0040379000000000, 0.0002068700000000, 0.0014543100000000 ] - [ 0.0001070900000000, -0.0002942300000000, -0.0001832100000000 ] - [ -0.0002232700000000, 0.0001739700000000, -0.0001373800000000 ] - [ -0.0000925400000000, 0.0001375400000000, 0.0007536300000000 ] - [ 0.0008871600000000, 0.0004276900000000, -0.0002989600000000 ] - [ 0.0006596300000000, -0.0005389900000000, -0.0004585000000000 ] - [ 0.0040615200000000, -0.0000270600000000, -0.0025678800000000 ] - [ 0.0040379000000000, -0.0002068700000000, -0.0014543100000000 ] - [ 0.0040615200000000, 0.0000270600000000, 0.0025678800000000 ] - [ 0.0000919500000000, 0.0003578200000000, -0.0000547100000000 ] - [ 0.0038780500000000, 0.0000212100000000, -0.0009886700000000 ] - [ -0.0008221400000000, 0.0003063600000000, 0.0001317600000000 ] - [ 0.0000941000000000, 0.0004038600000000, 0.0000319800000000 ] - [ -0.0015673000000000, 0.0006684400000000, 0.0002889200000000 ] - [ -0.0010020600000000, -0.0008928400000000, -0.0002314200000000 ] - [ -0.0010020600000000, 0.0008928400000000, 0.0002314200000000 ] - [ 0.0000919500000000, -0.0003578200000000, 0.0000547100000000 ] - [ -0.0015673000000000, -0.0006684400000000, -0.0002889200000000 ] - [ -0.0002515500000000, -0.0004065900000000, -0.0001591300000000 ] - [ -0.0002480700000000, 0.0002362500000000, 0.0000882200000000 ] - [ -0.0001792800000000, -0.0001084800000000, -0.0000230100000000 ] - [ 0.0008871600000000, -0.0004276900000000, 0.0002989600000000 ] - [ 0.0000588700000000, 0.0001343300000000, -0.0000666300000000 ] - [ 0.0000588700000000, -0.0001343300000000, 0.0000666300000000 ] - [ -0.0002480700000000, -0.0002362500000000, -0.0000882200000000 ] - [ 0.0006596300000000, 0.0005389900000000, 0.0004585000000000 ] - [ -0.0000925400000000, -0.0001375400000000, -0.0007536300000000 ] - [ -0.0002232700000000, -0.0001739700000000, 0.0001373800000000 ] - [ -0.0004254800000000, 0.0003418600000000, -0.0003369300000000 ] - [ 0.0001070900000000, 0.0002942300000000, 0.0001832100000000 ] - [ -0.0001792800000000, 0.0001084800000000, 0.0000230100000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0035601500000000, 0.0001869000000000, 0.0024263800000000 ] - [ -0.0006418300000000, 0.0000100000000000, -0.0006848200000000 ] - [ 0.0001625100000000, 0.0020466500000000, -0.0010965100000000 ] - [ -0.0000471700000000, -0.0003698400000000, 0.0003921800000000 ] - [ 0.0000495300000000, 0.0003599500000000, 0.0002957900000000 ] - [ -0.0000367700000000, -0.0021645800000000, -0.0013584600000000 ] - [ -0.0000367700000000, 0.0021645800000000, 0.0013584600000000 ] - [ -0.0010051000000000, -0.0041417200000000, -0.0000439200000000 ] - [ 0.0001625100000000, -0.0020466500000000, 0.0010965100000000 ] - [ -0.0010051000000000, 0.0041417200000000, 0.0000439200000000 ] - [ -0.0081427100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0035601500000000, -0.0001869000000000, -0.0024263800000000 ] - [ -0.0000451800000000, -0.0001628100000000, 0.0000094200000000 ] - [ -0.0000471700000000, 0.0003698400000000, -0.0003921800000000 ] - [ -0.0004170900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006418300000000, -0.0000100000000000, 0.0006848200000000 ] - [ 0.0000495300000000, -0.0003599500000000, -0.0002957900000000 ] - [ -0.0000451800000000, 0.0001628100000000, -0.0000094200000000 ] - [ 0.0229845600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002082800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000816800000000, 0.0000095800000000, 0.0000000900000000 ] - [ -0.0001656900000000, -0.0000006900000000, -0.0000017000000000 ] - [ -0.0000816800000000, -0.0000095800000000, -0.0000000900000000 ] - [ -0.0001656900000000, 0.0000006900000000, 0.0000017000000000 ] - [ 0.0081970700000000, -0.0000246200000000, -0.0000478900000000 ] - [ 0.0081970700000000, 0.0000246200000000, 0.0000478900000000 ] - [ -0.0003781900000000, -0.0001029700000000, -0.0000000500000000 ] - [ -0.0009850800000000, -0.0001751000000000, 0.0000069100000000 ] - [ -0.0009850800000000, 0.0001751000000000, -0.0000069100000000 ] - [ -0.0003781900000000, 0.0001029700000000, 0.0000000500000000 ] - [ -0.0000634700000000, 0.0004337300000000, 0.0000271200000000 ] - [ 0.0002948500000000, -0.0004260100000000, -0.0001638100000000 ] - [ 0.0004742200000000, 0.0003427100000000, -0.0003218000000000 ] - [ 0.0008182800000000, 0.0003051700000000, 0.0001314400000000 ] - [ -0.0038551200000000, 0.0000205700000000, -0.0010177900000000 ] - [ -0.0039851200000000, -0.0001845500000000, -0.0015188900000000 ] - [ -0.0000953100000000, 0.0002696400000000, 0.0001940000000000 ] - [ 0.0002291100000000, -0.0001560400000000, 0.0001454400000000 ] - [ 0.0000976600000000, -0.0001381000000000, -0.0007569600000000 ] - [ -0.0008515700000000, -0.0004458400000000, 0.0002970000000000 ] - [ -0.0006317600000000, 0.0005580800000000, 0.0004560300000000 ] - [ -0.0041904300000000, 0.0000490500000000, 0.0024106300000000 ] - [ -0.0039851200000000, 0.0001845500000000, 0.0015188900000000 ] - [ -0.0041904300000000, -0.0000490500000000, -0.0024106300000000 ] - [ -0.0000496100000000, -0.0003574000000000, 0.0000560000000000 ] - [ -0.0038551200000000, -0.0000205700000000, 0.0010177900000000 ] - [ 0.0008182800000000, -0.0003051700000000, -0.0001314400000000 ] - [ -0.0000634700000000, -0.0004337300000000, -0.0000271200000000 ] - [ 0.0015662800000000, -0.0006628800000000, -0.0002835200000000 ] - [ 0.0010261600000000, 0.0009202500000000, 0.0002322400000000 ] - [ 0.0010261600000000, -0.0009202500000000, -0.0002322400000000 ] - [ -0.0000496100000000, 0.0003574000000000, -0.0000560000000000 ] - [ 0.0015662800000000, 0.0006628800000000, 0.0002835200000000 ] - [ 0.0002948500000000, 0.0004260100000000, 0.0001638100000000 ] - [ 0.0002853300000000, -0.0002244800000000, -0.0000895000000000 ] - [ 0.0002035800000000, 0.0000881500000000, 0.0000207700000000 ] - [ -0.0008515700000000, 0.0004458400000000, -0.0002970000000000 ] - [ -0.0000519000000000, -0.0001273900000000, 0.0000653100000000 ] - [ -0.0000519000000000, 0.0001273900000000, -0.0000653100000000 ] - [ 0.0002853300000000, 0.0002244800000000, 0.0000895000000000 ] - [ -0.0006317600000000, -0.0005580800000000, -0.0004560300000000 ] - [ 0.0000976600000000, 0.0001381000000000, 0.0007569600000000 ] - [ 0.0002291100000000, 0.0001560400000000, -0.0001454400000000 ] - [ 0.0004742200000000, -0.0003427100000000, 0.0003218000000000 ] - [ -0.0000953100000000, -0.0002696400000000, -0.0001940000000000 ] - [ 0.0002035800000000, -0.0000881500000000, -0.0000207700000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0030914600000000, 0.0001257700000000, 0.0000238800000000 ] - [ 0.0010963800000000, -0.0000126400000000, 0.0012702900000000 ] - [ 0.0014368100000000, -0.0027401700000000, 0.0000238800000000 ] - [ -0.0005591400000000, -0.0009431700000000, 0.0012702900000000 ] - [ -0.0005372400000000, 0.0009558200000000, 0.0012702900000000 ] - [ 0.0016546500000000, 0.0026144000000000, 0.0000238800000000 ] - [ -0.0016216900000000, 0.0026536900000000, 0.0000187000000000 ] - [ -0.0001210000000000, 0.0000214600000000, -0.0034112500000000 ] - [ -0.0014873200000000, -0.0027312700000000, 0.0000187000000000 ] - [ 0.0000790800000000, 0.0000940600000000, -0.0034112500000000 ] - [ 0.0000419200000000, -0.0001155200000000, -0.0034112500000000 ] - [ 0.0031090100000000, 0.0000775800000000, 0.0000187000000000 ] - [ 0.0001652700000000, -0.0000599200000000, 0.0012872000000000 ] - [ 0.0005238200000000, -0.0009755300000000, 0.0012713100000000 ] - [ -0.0000307400000000, 0.0001730800000000, 0.0012872000000000 ] - [ -0.0011067500000000, 0.0000341200000000, 0.0012713100000000 ] - [ 0.0005829200000000, 0.0009414100000000, 0.0012713100000000 ] - [ -0.0001345200000000, -0.0001131700000000, 0.0012872000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0503728600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009411000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002548100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001999700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002525500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001987900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0255126800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0250746500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012938900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016730900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016696800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012919200000000 ] - [ -0.0001479900000000, 0.0003448200000000, 0.0004987700000000 ] - [ 0.0003726200000000, -0.0000442400000000, 0.0004987700000000 ] - [ 0.0001902400000000, 0.0002892800000000, -0.0006070100000000 ] - [ -0.0002246200000000, -0.0003005700000000, 0.0004987700000000 ] - [ 0.0004390000000000, -0.0011878300000000, 0.0013549800000000 ] - [ 0.0008091900000000, 0.0009741000000000, 0.0013549800000000 ] - [ 0.0001554000000000, -0.0003094000000000, -0.0006070100000000 ] - [ -0.0003456500000000, 0.0000201100000000, -0.0006070100000000 ] - [ 0.0011534700000000, -0.0001324700000000, -0.0019068300000000 ] - [ -0.0004620100000000, 0.0010651700000000, -0.0019068300000000 ] - [ -0.0006914600000000, -0.0009327000000000, -0.0019068300000000 ] - [ -0.0012481900000000, 0.0002137300000000, 0.0013549800000000 ] - [ -0.0007331000000000, 0.0008786500000000, 0.0015088300000000 ] - [ 0.0011274800000000, 0.0001955600000000, 0.0015088300000000 ] - [ -0.0000720500000000, -0.0003536300000000, 0.0011254400000000 ] - [ -0.0003943800000000, -0.0010742100000000, 0.0015088300000000 ] - [ 0.0002005200000000, -0.0003032100000000, 0.0005059700000000 ] - [ 0.0001623300000000, 0.0003252600000000, 0.0005059700000000 ] - [ -0.0002702300000000, 0.0002392100000000, 0.0011254400000000 ] - [ 0.0003422800000000, 0.0001144200000000, 0.0011254400000000 ] - [ -0.0003346400000000, 0.0000959100000000, 0.0011193100000000 ] - [ 0.0000842600000000, -0.0003377600000000, 0.0011193100000000 ] - [ 0.0002503800000000, 0.0002418600000000, 0.0011193100000000 ] - [ -0.0003628500000000, -0.0000220500000000, 0.0005059700000000 ] - [ 0.0001873200000000, -0.0001828600000000, -0.0008530400000000 ] - [ -0.0002520200000000, -0.0000707900000000, -0.0008530400000000 ] - [ 0.0004746500000000, 0.0010816800000000, -0.0019071700000000 ] - [ 0.0000647000000000, 0.0002536500000000, -0.0008530400000000 ] - [ -0.0000814400000000, 0.0002437300000000, -0.0008557900000000 ] - [ -0.0001703500000000, -0.0001923900000000, -0.0008557900000000 ] - [ 0.0006994400000000, -0.0009518900000000, -0.0019071700000000 ] - [ -0.0011740800000000, -0.0001297800000000, -0.0019071700000000 ] - [ 0.0003325300000000, -0.0000011000000000, -0.0006126600000000 ] - [ -0.0001653100000000, 0.0002885300000000, -0.0006126600000000 ] - [ -0.0001672200000000, -0.0002874300000000, -0.0006126600000000 ] - [ 0.0002517900000000, -0.0000513300000000, -0.0008557900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012189300000000, 0.0001290600000000, -0.0004294700000000 ] - [ 0.0012148000000000, 0.0000868500000000, -0.0004238800000000 ] - [ -0.0007016300000000, -0.0010664600000000, -0.0002580900000000 ] - [ -0.0007608500000000, 0.0011844200000000, 0.0006831400000000 ] - [ -0.0006661100000000, -0.0010503200000000, -0.0002570200000000 ] - [ -0.0007261700000000, 0.0011572000000000, 0.0006845700000000 ] - [ 0.0012622800000000, -0.0174645400000000, 0.0069244700000000 ] - [ 0.0021732700000000, 0.0039360000000000, -0.0033963200000000 ] - [ -0.0014209000000000, 0.0175361600000000, 0.0054416600000000 ] - [ 0.0017862500000000, -0.0046671500000000, -0.0041991500000000 ] - [ 0.0095022800000000, -0.0007050100000000, 0.0075634000000000 ] - [ 0.0304865300000000, 0.0022970900000000, -0.0124831500000000 ] - [ 0.0022154800000000, 0.0039854200000000, -0.0033935500000000 ] - [ 0.0011806700000000, -0.0175932000000000, 0.0069540000000000 ] - [ 0.0094782000000000, -0.0007016200000000, 0.0076167700000000 ] - [ 0.0300810500000000, 0.0023141200000000, -0.0122926800000000 ] - [ -0.0014295300000000, 0.0175739200000000, 0.0054550300000000 ] - [ 0.0018204800000000, -0.0047130200000000, -0.0041910600000000 ] - [ -0.0081982600000000, -0.0000213700000000, 0.0000353200000000 ] - [ -0.0082136400000000, -0.0000275200000000, -0.0000353300000000 ] - [ 0.0009718000000000, 0.0001865700000000, 0.0000024600000000 ] - [ 0.0003683000000000, -0.0001068300000000, -0.0000010000000000 ] - [ 0.0003649000000000, -0.0001028800000000, 0.0000010400000000 ] - [ 0.0009662600000000, 0.0001797300000000, -0.0000026600000000 ] - [ -0.2816967400000000, 0.0000003700000000, -0.0000297000000000 ] - [ -0.0051956000000000, 0.0007317800000000, -0.0000002100000000 ] - [ 0.0038066100000000, 0.0000076400000000, 0.0000087500000000 ] - [ 0.0029856200000000, -0.0016270500000000, -0.0000159500000000 ] - [ 0.0038159200000000, -0.0000081100000000, -0.0000088400000000 ] - [ 0.0029884200000000, -0.0016646600000000, 0.0000159900000000 ] - [ 0.0002175000000000, -0.0009286500000000, -0.0002936000000000 ] - [ -0.0007483500000000, 0.0002279900000000, 0.0010586600000000 ] - [ -0.0012795200000000, -0.0011947700000000, -0.0007693800000000 ] - [ -0.0013079000000000, -0.0012027600000000, -0.0007761400000000 ] - [ 0.0015695500000000, -0.0004257400000000, 0.0016545600000000 ] - [ 0.0011335200000000, 0.0000927500000000, 0.0014051900000000 ] - [ 0.0002132300000000, -0.0009587300000000, -0.0002859400000000 ] - [ -0.0007725200000000, 0.0002434500000000, 0.0010665600000000 ] - [ 0.0018183100000000, 0.0002127200000000, -0.0030695200000000 ] - [ 0.0015841500000000, -0.0004494200000000, 0.0016613000000000 ] - [ 0.0011437900000000, 0.0001191100000000, 0.0014121800000000 ] - [ 0.0018382700000000, 0.0002141700000000, -0.0030632800000000 ] - [ 0.0343132300000000, -0.0172242500000000, -0.0167425000000000 ] - [ 0.0541182500000000, 0.0036505900000000, 0.0261961000000000 ] - [ 0.0003863700000000, 0.0005149800000000, -0.0006595700000000 ] - [ 0.0268969100000000, 0.0121359000000000, -0.0110507100000000 ] - [ -0.0067831600000000, 0.0027482500000000, -0.0017371200000000 ] - [ 0.0007965700000000, 0.0032852400000000, 0.0007547400000000 ] - [ -0.0040050900000000, 0.0019870200000000, 0.0029363600000000 ] - [ -0.0030732600000000, -0.0025280700000000, -0.0022496300000000 ] - [ -0.0014689000000000, 0.0022690400000000, -0.0007193900000000 ] - [ 0.0005626700000000, -0.0007040200000000, -0.0004386700000000 ] - [ -0.0030468400000000, -0.0009554700000000, 0.0011860200000000 ] - [ -0.0025109300000000, -0.0035135300000000, 0.0010146500000000 ] - [ -0.0039810800000000, 0.0019680300000000, 0.0029018100000000 ] - [ -0.0030681400000000, -0.0025538100000000, -0.0022588300000000 ] - [ 0.0269446800000000, 0.0118936200000000, -0.0108420000000000 ] - [ 0.0003756400000000, 0.0005184800000000, -0.0006698500000000 ] - [ 0.0005423900000000, -0.0007010000000000, -0.0004505800000000 ] - [ -0.0030335000000000, -0.0009572400000000, 0.0011573800000000 ] - [ 0.0339570900000000, -0.0164753300000000, -0.0160533700000000 ] - [ 0.0569597300000000, 0.0040181300000000, 0.0285232700000000 ] - [ -0.0025358400000000, -0.0035184400000000, 0.0009981500000000 ] - [ -0.0067630800000000, 0.0027849700000000, -0.0017728800000000 ] - [ 0.0007878400000000, 0.0033249400000000, 0.0007405700000000 ] - [ -0.0014602600000000, 0.0022952900000000, -0.0007331100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003167500000000, -0.0005255500000000, 0.0035778200000000 ] - [ -0.0003416900000000, -0.0005691000000000, 0.0035760900000000 ] - [ 0.0006135100000000, -0.0000115300000000, 0.0035778200000000 ] - [ -0.0003220100000000, 0.0005804600000000, 0.0035760900000000 ] - [ 0.0006637000000000, -0.0000113600000000, 0.0035760900000000 ] - [ -0.0002967700000000, 0.0005370900000000, 0.0035778200000000 ] - [ 0.0060432700000000, -0.0094353000000000, -0.0092588200000000 ] - [ -0.0033770300000000, -0.0052211900000000, 0.0060718400000000 ] - [ 0.0051495700000000, 0.0099512800000000, -0.0092588200000000 ] - [ -0.0028331700000000, 0.0055351900000000, 0.0060718400000000 ] - [ 0.0062102000000000, -0.0003139900000000, 0.0060718400000000 ] - [ -0.0111928400000000, -0.0005159800000000, -0.0092588200000000 ] - [ -0.0033672200000000, -0.0052000300000000, 0.0060785300000000 ] - [ 0.0059970800000000, -0.0094586600000000, -0.0093182800000000 ] - [ 0.0061869700000000, -0.0003160800000000, 0.0060785300000000 ] - [ -0.0111899800000000, -0.0004643000000000, -0.0093182800000000 ] - [ 0.0051929000000000, 0.0099229500000000, -0.0093182800000000 ] - [ -0.0028197500000000, 0.0055161100000000, 0.0060785300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0250514900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0255380300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016752600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012940900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012921500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016752100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2857711400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0104274100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032792600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004786000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032789900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004784100000000 ] - [ 0.0000082300000000, -0.0001306200000000, -0.0025016400000000 ] - [ -0.0001172300000000, 0.0000581800000000, -0.0025016400000000 ] - [ 0.0001291500000000, 0.0000673000000000, -0.0024902600000000 ] - [ 0.0001090000000000, 0.0000724300000000, -0.0025016400000000 ] - [ -0.0002555000000000, 0.0003094600000000, -0.0053759400000000 ] - [ -0.0001402500000000, -0.0003760000000000, -0.0053759400000000 ] - [ -0.0000063000000000, -0.0001455000000000, -0.0024902600000000 ] - [ -0.0001228600000000, 0.0000782000000000, -0.0024902600000000 ] - [ 0.0003603100000000, 0.0000656700000000, -0.0053892800000000 ] - [ -0.0002370200000000, 0.0002792100000000, -0.0053892800000000 ] - [ -0.0001232900000000, -0.0003448700000000, -0.0053892800000000 ] - [ 0.0003957500000000, 0.0000665400000000, -0.0053759400000000 ] - [ -0.0131554400000000, 0.0188820200000000, 0.0422507800000000 ] - [ 0.0229300300000000, 0.0019519400000000, 0.0422507800000000 ] - [ -0.0004434200000000, 0.0010775000000000, -0.0011908400000000 ] - [ -0.0097745900000000, -0.0208339600000000, 0.0422507800000000 ] - [ -0.0003793400000000, 0.0002089700000000, 0.0029693600000000 ] - [ 0.0000087000000000, -0.0004330000000000, 0.0029693600000000 ] - [ 0.0011548500000000, -0.0001547300000000, -0.0011908400000000 ] - [ -0.0007114300000000, -0.0009227700000000, -0.0011908400000000 ] - [ -0.0001244400000000, 0.0005015700000000, -0.0003102100000000 ] - [ -0.0003721500000000, -0.0003585500000000, -0.0003102100000000 ] - [ 0.0004965900000000, -0.0001430100000000, -0.0003102100000000 ] - [ 0.0003706400000000, 0.0002240300000000, 0.0029693600000000 ] - [ 0.0011778800000000, -0.0001564800000000, -0.0011865600000000 ] - [ -0.0007244500000000, -0.0009418400000000, -0.0011865600000000 ] - [ -0.0103858400000000, -0.0222537700000000, 0.0431488400000000 ] - [ -0.0004534300000000, 0.0010983200000000, -0.0011865600000000 ] - [ -0.0003847300000000, -0.0003796100000000, -0.0003073600000000 ] - [ 0.0005211200000000, -0.0001433800000000, -0.0003073600000000 ] - [ -0.0140794100000000, 0.0201212900000000, 0.0431488400000000 ] - [ 0.0244652500000000, 0.0021324800000000, 0.0431488400000000 ] - [ 0.0003676500000000, 0.0001996400000000, 0.0029616600000000 ] - [ -0.0003567200000000, 0.0002185700000000, 0.0029616600000000 ] - [ -0.0000109300000000, -0.0004182200000000, 0.0029616600000000 ] - [ -0.0001363900000000, 0.0005229900000000, -0.0003073600000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010206000000000, 0.0032640900000000, -0.0003345800000000 ] - [ 0.0003648200000000, -0.0003115300000000, -0.0006186600000000 ] - [ -0.0016986500000000, -0.0053803500000000, -0.0005790100000000 ] - [ 0.0049470600000000, -0.0015731200000000, -0.0015561500000000 ] - [ -0.0037277300000000, 0.0002170800000000, -0.0020769600000000 ] - [ 0.0011038800000000, -0.0012333700000000, -0.0000346200000000 ] - [ -0.0004092800000000, -0.0014118200000000, 0.0016514400000000 ] - [ 0.0049958200000000, 0.0003939600000000, -0.0008658500000000 ] - [ -0.0003915400000000, -0.0002739800000000, -0.0007476400000000 ] - [ -0.0037339400000000, 0.0009787100000000, 0.0017407300000000 ] - [ 0.0006172600000000, -0.0003223800000000, 0.0003809200000000 ] - [ -0.0004270900000000, 0.0007151500000000, 0.0002543900000000 ] - [ -0.0002100800000000, -0.0008135000000000, 0.0017886800000000 ] - [ -0.0003299300000000, 0.0000740500000000, 0.0002277400000000 ] - [ -0.0004380900000000, 0.0010332900000000, 0.0002879500000000 ] - [ 0.0000893800000000, -0.0001761000000000, 0.0001881300000000 ] - [ 0.0006425100000000, -0.0001428700000000, 0.0004749100000000 ] - [ -0.0000348500000000, -0.0004481600000000, -0.0006564200000000 ] - [ 0.0000783500000000, -0.0002137300000000, -0.0001562600000000 ] - [ 0.0001018500000000, 0.0000233600000000, 0.0001630900000000 ] - [ -0.0002630000000000, 0.0000555100000000, 0.0001804600000000 ] - [ -0.0015684000000000, 0.0005894100000000, -0.0002627500000000 ] - [ 0.0039911600000000, -0.0000743900000000, -0.0008067200000000 ] - [ 0.0006402100000000, 0.0005664000000000, 0.0006994100000000 ] - [ 0.0002182400000000, 0.0003261400000000, 0.0000039600000000 ] - [ 0.0007839000000000, -0.0016185500000000, 0.0000023100000000 ] - [ -0.0039969000000000, 0.0020218300000000, 0.0011756000000000 ] - [ -0.0030396700000000, 0.0013803800000000, -0.0005150000000000 ] - [ 0.0339573400000000, -0.0157797200000000, -0.0132472900000000 ] - [ 0.0011344300000000, -0.0001808700000000, 0.0001280600000000 ] - [ -0.0561764800000000, 0.0302040200000000, 0.0231026500000000 ] - [ 0.0126629900000000, -0.0077211700000000, -0.0016025600000000 ] - [ 0.0010612400000000, -0.0013742500000000, 0.0003097700000000 ] - [ -0.0045635600000000, -0.0022606400000000, 0.0005428700000000 ] - [ 0.0046843200000000, 0.0005669300000000, 0.0004274600000000 ] - [ -0.0021074200000000, -0.0009744200000000, 0.0000590100000000 ] - [ 0.0054399400000000, -0.0019664000000000, -0.0041179700000000 ] - [ 0.0032373300000000, 0.0001123400000000, 0.0021185000000000 ] - [ 0.0002441200000000, -0.0015130000000000, 0.0001876400000000 ] - [ -0.0016507400000000, 0.0011163000000000, 0.0008646500000000 ] - [ 0.0008369300000000, 0.0014655200000000, -0.0012354400000000 ] - [ -0.0010020400000000, 0.0031907400000000, 0.0002776600000000 ] - [ 0.0004800200000000, -0.0006363900000000, -0.0005043300000000 ] - [ -0.0003396000000000, 0.0002748600000000, -0.0001232000000000 ] - [ 0.0014025300000000, 0.0005329900000000, -0.0080537500000000 ] - [ -0.0013680900000000, -0.0011665600000000, 0.0012079400000000 ] - [ 0.0005122400000000, 0.0002045100000000, -0.0002755200000000 ] - [ 0.0010487200000000, 0.0000680500000000, -0.0001995100000000 ] - [ 0.0013443300000000, -0.0036230100000000, -0.0030284700000000 ] - [ -0.0045243800000000, 0.0028590200000000, 0.0041129600000000 ] - [ 0.0030594900000000, 0.0000947000000000, -0.0018364500000000 ] - [ 0.0028683100000000, -0.0014873300000000, 0.0028861600000000 ] - [ 0.0008235700000000, -0.0010047800000000, 0.0001765200000000 ] - [ 0.0007379400000000, -0.0001485700000000, 0.0006508100000000 ] - [ 0.0004961700000000, -0.0000413800000000, 0.0001717800000000 ] - [ 0.0009385000000000, -0.0001826300000000, -0.0014293100000000 ] - [ 0.0001917900000000, 0.0002947300000000, -0.0003860600000000 ] - [ 0.0011207500000000, 0.0005789800000000, -0.0002853000000000 ] - [ -0.0018429500000000, 0.0010163400000000, -0.0006034600000000 ] - [ -0.0004730100000000, 0.0002060300000000, 0.0001502100000000 ] - [ -0.0005360200000000, 0.0003997700000000, -0.0000915100000000 ] - [ -0.0000121700000000, -0.0001760400000000, -0.0002213700000000 ] - [ -0.0003955000000000, 0.0000505700000000, -0.0001363200000000 ] - [ -0.0000558900000000, -0.0002427300000000, -0.0001800900000000 ] - [ -0.0003600400000000, -0.0001806200000000, -0.0009154600000000 ] - [ -0.0001598300000000, -0.0002214100000000, 0.0010896000000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010115100000000, -0.0032178200000000, 0.0003327400000000 ] - [ -0.0003575600000000, 0.0002779700000000, 0.0006094400000000 ] - [ 0.0014748200000000, 0.0052829500000000, 0.0005927500000000 ] - [ -0.0049513600000000, 0.0015268300000000, 0.0014779200000000 ] - [ 0.0037713100000000, -0.0002037200000000, 0.0020933600000000 ] - [ -0.0007479400000000, 0.0014097900000000, 0.0000612500000000 ] - [ 0.0004442800000000, 0.0014430200000000, -0.0016520100000000 ] - [ -0.0050043900000000, -0.0004666100000000, 0.0008931500000000 ] - [ 0.0003600400000000, 0.0002875900000000, 0.0007490700000000 ] - [ 0.0036990900000000, -0.0009239600000000, -0.0017605100000000 ] - [ -0.0005474400000000, 0.0003416300000000, -0.0003774800000000 ] - [ 0.0004341000000000, -0.0007604200000000, -0.0002534600000000 ] - [ 0.0002508400000000, 0.0008637700000000, -0.0017746600000000 ] - [ 0.0002923100000000, -0.0001081400000000, -0.0002242500000000 ] - [ 0.0003732900000000, -0.0010298100000000, -0.0002856100000000 ] - [ -0.0000984100000000, 0.0002256700000000, -0.0001839000000000 ] - [ -0.0005975600000000, 0.0001248100000000, -0.0004727800000000 ] - [ 0.0000572800000000, 0.0003953500000000, 0.0006607900000000 ] - [ -0.0000797000000000, 0.0002114000000000, 0.0001521000000000 ] - [ -0.0001014400000000, -0.0000254600000000, -0.0001599300000000 ] - [ 0.0002702300000000, -0.0000550500000000, -0.0001791700000000 ] - [ 0.0015638800000000, -0.0005859200000000, 0.0002611800000000 ] - [ -0.0040316100000000, 0.0001343000000000, 0.0007381700000000 ] - [ -0.0006518700000000, -0.0005654300000000, -0.0006936400000000 ] - [ -0.0002126700000000, -0.0003290800000000, -0.0000001700000000 ] - [ -0.0008001600000000, 0.0015849200000000, -0.0000012700000000 ] - [ 0.0039895000000000, -0.0019965300000000, -0.0011582200000000 ] - [ 0.0030414200000000, -0.0013652600000000, 0.0005033300000000 ] - [ -0.0343130400000000, 0.0165838600000000, 0.0139829400000000 ] - [ -0.0011422900000000, 0.0001885700000000, -0.0001361400000000 ] - [ 0.0564938900000000, -0.0311237600000000, -0.0237863700000000 ] - [ -0.0128303600000000, 0.0078259800000000, 0.0016043100000000 ] - [ -0.0010405400000000, 0.0013612700000000, -0.0003000900000000 ] - [ 0.0045615500000000, 0.0021794400000000, -0.0005649400000000 ] - [ -0.0046631300000000, -0.0005303400000000, -0.0004244800000000 ] - [ 0.0021062000000000, 0.0010025700000000, -0.0000508100000000 ] - [ -0.0054207600000000, 0.0019262800000000, 0.0040824300000000 ] - [ -0.0032455900000000, -0.0000956400000000, -0.0021201400000000 ] - [ -0.0002593100000000, 0.0015130300000000, -0.0001847200000000 ] - [ 0.0016644100000000, -0.0011234400000000, -0.0008683000000000 ] - [ -0.0008328300000000, -0.0014405600000000, 0.0012145300000000 ] - [ 0.0010143900000000, -0.0031818700000000, -0.0002759500000000 ] - [ -0.0004890000000000, 0.0006551600000000, 0.0005080500000000 ] - [ 0.0003501800000000, -0.0002810900000000, 0.0001201800000000 ] - [ -0.0013710900000000, -0.0005493400000000, 0.0081111100000000 ] - [ 0.0013588500000000, 0.0011526700000000, -0.0012102300000000 ] - [ -0.0005359400000000, -0.0002090500000000, 0.0002800100000000 ] - [ -0.0010360200000000, -0.0000873600000000, 0.0002117500000000 ] - [ -0.0013365300000000, 0.0035927800000000, 0.0030086200000000 ] - [ 0.0044994900000000, -0.0028694200000000, -0.0041350900000000 ] - [ -0.0030572200000000, -0.0001178400000000, 0.0018463500000000 ] - [ -0.0028467400000000, 0.0014848100000000, -0.0028537500000000 ] - [ -0.0008465400000000, 0.0010066400000000, -0.0001712300000000 ] - [ -0.0007383400000000, 0.0001681700000000, -0.0006513500000000 ] - [ -0.0004737600000000, 0.0000424800000000, -0.0001728000000000 ] - [ -0.0009471300000000, 0.0001609400000000, 0.0014279600000000 ] - [ -0.0001828500000000, -0.0002811800000000, 0.0003811700000000 ] - [ -0.0011284500000000, -0.0005631800000000, 0.0002702900000000 ] - [ 0.0018285000000000, -0.0010270900000000, 0.0006298000000000 ] - [ 0.0004892300000000, -0.0002156800000000, -0.0001442700000000 ] - [ 0.0005424200000000, -0.0004161100000000, 0.0000878500000000 ] - [ -0.0000048900000000, 0.0001801000000000, 0.0002195200000000 ] - [ 0.0003846300000000, -0.0000721600000000, 0.0001242600000000 ] - [ 0.0000820900000000, 0.0002428800000000, 0.0001718300000000 ] - [ 0.0003512500000000, 0.0002017700000000, 0.0009102300000000 ] - [ 0.0001635200000000, 0.0002388800000000, -0.0010907200000000 ]- atom: 31 displacement: [ -0.0049999999942387, 0.0086602540411707, 0.0000000000000000 ] forces: - [ 0.0039512700000000, -0.0051670100000000, 0.0006404600000000 ] - [ -0.0017052600000000, -0.0027369700000000, 0.0025973500000000 ] - [ -0.0041023000000000, 0.0046022200000000, 0.0013083600000000 ] - [ -0.0033084600000000, 0.0080065800000000, 0.0032583300000000 ] - [ 0.0030351600000000, 0.0001110700000000, 0.0024778300000000 ] - [ -0.0013369500000000, 0.0060206700000000, 0.0013409400000000 ] - [ -0.0000735600000000, 0.0009315500000000, -0.0009711700000000 ] - [ -0.0017711100000000, 0.0032925700000000, 0.0021596800000000 ] - [ -0.0010250500000000, 0.0007289500000000, -0.0008363200000000 ] - [ 0.0029492100000000, -0.0001019500000000, -0.0019841100000000 ] - [ -0.0012271100000000, -0.0029827100000000, -0.0020292500000000 ] - [ 0.0008039700000000, -0.0013856600000000, -0.0004341200000000 ] - [ -0.0000307400000000, 0.0015031500000000, -0.0007906300000000 ] - [ 0.0001135100000000, 0.0000174200000000, -0.0003802800000000 ] - [ 0.0010469400000000, -0.0016640700000000, -0.0004706200000000 ] - [ -0.0000840300000000, -0.0002089100000000, -0.0003704500000000 ] - [ -0.0006243500000000, 0.0002870300000000, -0.0008480200000000 ] - [ -0.0005725700000000, 0.0004639100000000, -0.0003412400000000 ] - [ -0.0004002100000000, -0.0005457800000000, 0.0003651000000000 ] - [ -0.0002934600000000, -0.0004300000000000, -0.0003383800000000 ] - [ 0.0003359800000000, -0.0000294400000000, -0.0002530600000000 ] - [ 0.0013558800000000, -0.0003891900000000, 0.0003401900000000 ] - [ -0.0022313100000000, 0.0035864200000000, 0.0011061900000000 ] - [ 0.0001486900000000, -0.0000202100000000, -0.0011652200000000 ] - [ -0.0009219000000000, -0.0014110300000000, -0.0001203900000000 ] - [ -0.0032437300000000, -0.0047826100000000, -0.0003713600000000 ] - [ 0.0036967200000000, -0.0014105600000000, -0.0007175900000000 ] - [ 0.0023411500000000, -0.0003395500000000, 0.0001342100000000 ] - [ -0.0324882000000000, 0.0469347100000000, 0.0248503000000000 ] - [ -0.0006637100000000, 0.0017377000000000, -0.0003840300000000 ] - [ 0.0555323200000000, -0.0889891300000000, -0.0434082500000000 ] - [ -0.0127707600000000, 0.0024598600000000, 0.0007881100000000 ] - [ -0.0022361200000000, 0.0024429600000000, -0.0009127800000000 ] - [ -0.0000541300000000, 0.0147986600000000, 0.0011328500000000 ] - [ -0.0011409500000000, 0.0027908300000000, -0.0006664000000000 ] - [ 0.0018916300000000, 0.0090469200000000, -0.0001872800000000 ] - [ -0.0044052800000000, -0.0009524500000000, 0.0019269100000000 ] - [ -0.0009856000000000, -0.0001808500000000, -0.0003685800000000 ] - [ -0.0004186700000000, 0.0032860800000000, -0.0001986100000000 ] - [ 0.0029451300000000, 0.0014341200000000, 0.0002621800000000 ] - [ 0.0004534600000000, 0.0003035900000000, -0.0001329700000000 ] - [ 0.0025558500000000, 0.0003091100000000, -0.0007203300000000 ] - [ -0.0002818700000000, 0.0009563500000000, 0.0006228400000000 ] - [ 0.0013167400000000, 0.0004624900000000, 0.0008173900000000 ] - [ 0.0006618300000000, -0.0048758900000000, 0.0027402100000000 ] - [ 0.0017844100000000, 0.0021132600000000, -0.0020687100000000 ] - [ -0.0007015300000000, 0.0004959800000000, 0.0002632900000000 ] - [ -0.0005814300000000, -0.0004898800000000, 0.0002535900000000 ] - [ -0.0037959500000000, 0.0049882100000000, 0.0050316800000000 ] - [ 0.0038977700000000, -0.0009004200000000, 0.0038181800000000 ] - [ -0.0003978000000000, 0.0000480400000000, -0.0003646100000000 ] - [ -0.0015611700000000, -0.0011617100000000, -0.0008842900000000 ] - [ -0.0016820000000000, 0.0015361200000000, -0.0000019800000000 ] - [ -0.0020188800000000, -0.0003083600000000, -0.0012577200000000 ] - [ -0.0007907300000000, 0.0006508300000000, -0.0001639400000000 ] - [ -0.0027257400000000, -0.0003720400000000, 0.0024644100000000 ] - [ 0.0000287200000000, 0.0000173700000000, 0.0006116000000000 ] - [ -0.0009679300000000, -0.0009473900000000, 0.0002996500000000 ] - [ 0.0018660200000000, -0.0031623400000000, 0.0023640900000000 ] - [ 0.0000675100000000, -0.0004647900000000, -0.0013657200000000 ] - [ 0.0006255300000000, -0.0000245700000000, 0.0002995300000000 ] - [ -0.0000298200000000, 0.0004093300000000, 0.0003380700000000 ] - [ -0.0000540200000000, -0.0004882500000000, 0.0009178600000000 ] - [ -0.0001728900000000, 0.0003087300000000, 0.0002640200000000 ] - [ 0.0003394400000000, -0.0000545000000000, 0.0009459600000000 ] - [ 0.0001324300000000, -0.0001045800000000, -0.0012329500000000 ]- atom: 31 displacement: [ 0.0049999999942387, -0.0086602540411707, 0.0000000000000000 ] forces: - [ -0.0039328500000000, 0.0052135200000000, -0.0006487700000000 ] - [ 0.0016844100000000, 0.0026883100000000, -0.0025878000000000 ] - [ 0.0040071700000000, -0.0046515600000000, -0.0013088500000000 ] - [ 0.0034537100000000, -0.0083998600000000, -0.0036846900000000 ] - [ -0.0029842100000000, -0.0000922200000000, -0.0024709700000000 ] - [ 0.0014167900000000, -0.0060561900000000, -0.0013423300000000 ] - [ 0.0001089400000000, -0.0009084800000000, 0.0009796500000000 ] - [ 0.0018045500000000, -0.0034511900000000, -0.0019761300000000 ] - [ 0.0009856100000000, -0.0007155600000000, 0.0008407100000000 ] - [ -0.0029754300000000, 0.0001617700000000, 0.0019728500000000 ] - [ 0.0012765800000000, 0.0029782100000000, 0.0020155500000000 ] - [ -0.0007974700000000, 0.0013428900000000, 0.0004328900000000 ] - [ 0.0000726000000000, -0.0014536900000000, 0.0007816000000000 ] - [ -0.0001502400000000, -0.0000466600000000, 0.0003824400000000 ] - [ -0.0011143800000000, 0.0016764400000000, 0.0004814100000000 ] - [ 0.0000743000000000, 0.0002580300000000, 0.0003735100000000 ] - [ 0.0006720600000000, -0.0003085000000000, 0.0008526100000000 ] - [ 0.0005960400000000, -0.0005233000000000, 0.0003382800000000 ] - [ 0.0004033800000000, 0.0005490700000000, -0.0003663500000000 ] - [ 0.0002964400000000, 0.0004324900000000, 0.0003412900000000 ] - [ -0.0003304500000000, 0.0000283400000000, 0.0002541600000000 ] - [ -0.0013628600000000, 0.0003817500000000, -0.0003420800000000 ] - [ 0.0021189500000000, -0.0034324200000000, -0.0012721300000000 ] - [ -0.0001552900000000, 0.0000239400000000, 0.0011658200000000 ] - [ 0.0009272000000000, 0.0014112800000000, 0.0001208900000000 ] - [ 0.0032738400000000, 0.0048073300000000, 0.0003711200000000 ] - [ -0.0037208200000000, 0.0013996400000000, 0.0007178400000000 ] - [ -0.0023567500000000, 0.0003319600000000, -0.0001271000000000 ] - [ 0.0308458400000000, -0.0447594400000000, -0.0225636200000000 ] - [ 0.0006571900000000, -0.0017209200000000, 0.0003741600000000 ] - [ -0.0539324300000000, 0.0871806400000000, 0.0415613300000000 ] - [ 0.0126122700000000, -0.0024859100000000, -0.0008191700000000 ] - [ 0.0022715500000000, -0.0024363600000000, 0.0009144200000000 ] - [ 0.0000567600000000, -0.0145770300000000, -0.0011577300000000 ] - [ 0.0010992900000000, -0.0028009500000000, 0.0006731700000000 ] - [ -0.0019274100000000, -0.0091280100000000, 0.0001990400000000 ] - [ 0.0043959100000000, 0.0009559400000000, -0.0019223000000000 ] - [ 0.0009881600000000, 0.0002021400000000, 0.0003847900000000 ] - [ 0.0003927400000000, -0.0033045100000000, 0.0002011800000000 ] - [ -0.0029494900000000, -0.0014379500000000, -0.0002567600000000 ] - [ -0.0004541200000000, -0.0002966000000000, 0.0001401000000000 ] - [ -0.0025396000000000, -0.0003048500000000, 0.0007232700000000 ] - [ 0.0002739600000000, -0.0009396100000000, -0.0006223100000000 ] - [ -0.0012978200000000, -0.0004661800000000, -0.0008162500000000 ] - [ -0.0006234200000000, 0.0048019900000000, -0.0027646100000000 ] - [ -0.0017986200000000, -0.0021330700000000, 0.0020698700000000 ] - [ 0.0006780900000000, -0.0004920500000000, -0.0002588500000000 ] - [ 0.0005939400000000, 0.0004656700000000, -0.0002518100000000 ] - [ 0.0037935500000000, -0.0050179400000000, -0.0050400100000000 ] - [ -0.0038404900000000, 0.0008825800000000, -0.0038190900000000 ] - [ 0.0004164800000000, -0.0000651500000000, 0.0003530300000000 ] - [ 0.0015745600000000, 0.0011828500000000, 0.0008816500000000 ] - [ 0.0016708200000000, -0.0015213800000000, 0.0000142700000000 ] - [ 0.0020405900000000, 0.0003300100000000, 0.0012654100000000 ] - [ 0.0008123900000000, -0.0006416800000000, 0.0001606600000000 ] - [ 0.0027431800000000, 0.0003644400000000, -0.0024841000000000 ] - [ -0.0000186200000000, -0.0000026700000000, -0.0006112800000000 ] - [ 0.0009573600000000, 0.0009596000000000, -0.0003047700000000 ] - [ -0.0018851500000000, 0.0031671900000000, -0.0023251000000000 ] - [ -0.0000497400000000, 0.0004457700000000, 0.0013665600000000 ] - [ -0.0006198200000000, 0.0000089500000000, -0.0003018400000000 ] - [ 0.0000089900000000, -0.0004075400000000, -0.0003420700000000 ] - [ 0.0000386500000000, 0.0004659400000000, -0.0009238800000000 ] - [ 0.0001994100000000, -0.0003130400000000, -0.0002718400000000 ] - [ -0.0003480600000000, 0.0000760800000000, -0.0009531600000000 ] - [ -0.0001287500000000, 0.0001176900000000, 0.0012322500000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008679600000000, -0.0009250000000000, 0.0021467600000000 ] - [ 0.0001015000000000, 0.0001314600000000, 0.0008503800000000 ] - [ -0.0013447700000000, 0.0005696100000000, 0.0063905400000000 ] - [ -0.0008813000000000, 0.0019190600000000, 0.0063142800000000 ] - [ 0.0001716300000000, 0.0003243400000000, 0.0008591100000000 ] - [ 0.0014530800000000, 0.0020965100000000, 0.0065848200000000 ] - [ 0.0008428200000000, 0.0012117900000000, -0.0023469300000000 ] - [ 0.0003726500000000, -0.0004768000000000, 0.0080244800000000 ] - [ -0.0018658400000000, -0.0002148100000000, -0.0025216100000000 ] - [ 0.0015557800000000, -0.0010788000000000, 0.0007208600000000 ] - [ -0.0002960900000000, -0.0021445100000000, 0.0007509600000000 ] - [ -0.0000444500000000, 0.0004945800000000, -0.0012360400000000 ] - [ 0.0017273300000000, 0.0016131700000000, -0.0025045900000000 ] - [ -0.0004511900000000, 0.0001214700000000, -0.0015006400000000 ] - [ 0.0001656400000000, -0.0007870200000000, -0.0012787600000000 ] - [ 0.0004780700000000, 0.0002951400000000, -0.0016721400000000 ] - [ 0.0000200000000000, -0.0007009600000000, -0.0033417500000000 ] - [ -0.0012499700000000, -0.0008653900000000, -0.0016534500000000 ] - [ -0.0000292300000000, 0.0001704600000000, 0.0005056800000000 ] - [ -0.0001877300000000, -0.0002709500000000, -0.0006099700000000 ] - [ 0.0000914600000000, 0.0000250000000000, -0.0008548700000000 ] - [ 0.0002884100000000, -0.0001051000000000, 0.0011254800000000 ] - [ -0.0015403300000000, 0.0020895000000000, 0.0013364100000000 ] - [ 0.0004557000000000, -0.0006096300000000, -0.0019070200000000 ] - [ -0.0002882300000000, 0.0010631400000000, -0.0024948500000000 ] - [ -0.0007451400000000, -0.0015886700000000, 0.0029452700000000 ] - [ 0.0029057900000000, -0.0009194700000000, -0.0011951700000000 ] - [ -0.0011790600000000, 0.0001597300000000, -0.0002989800000000 ] - [ -0.0168674500000000, 0.0227536500000000, 0.0431200300000000 ] - [ -0.0014010300000000, 0.0027143800000000, -0.0053802800000000 ] - [ 0.0238261600000000, -0.0359155100000000, -0.0761671200000000 ] - [ 0.0011710500000000, -0.0013304300000000, -0.0055264200000000 ] - [ -0.0017230700000000, 0.0014350500000000, -0.0006758400000000 ] - [ 0.0007993000000000, -0.0014184600000000, -0.0055255500000000 ] - [ -0.0002582800000000, 0.0006340900000000, -0.0010236100000000 ] - [ -0.0000611200000000, -0.0001788100000000, -0.0042943000000000 ] - [ -0.0040982800000000, -0.0001514200000000, 0.0005897000000000 ] - [ -0.0009124300000000, 0.0001865300000000, -0.0006739600000000 ] - [ 0.0003477800000000, 0.0023212600000000, -0.0009262100000000 ] - [ 0.0019845200000000, 0.0021555100000000, -0.0007759300000000 ] - [ -0.0001712000000000, 0.0000971900000000, -0.0007594200000000 ] - [ 0.0007310500000000, 0.0000973400000000, -0.0012618500000000 ] - [ 0.0001705000000000, -0.0000812500000000, 0.0005555100000000 ] - [ 0.0003107100000000, 0.0001444500000000, 0.0008090500000000 ] - [ -0.0079938600000000, 0.0001612000000000, 0.0062684700000000 ] - [ -0.0010537800000000, -0.0022639500000000, 0.0027819700000000 ] - [ -0.0000286200000000, -0.0003112300000000, 0.0006157600000000 ] - [ 0.0002113600000000, 0.0001623900000000, 0.0005900400000000 ] - [ -0.0030197000000000, 0.0040577600000000, 0.0018105300000000 ] - [ 0.0027825700000000, 0.0078087500000000, 0.0062712400000000 ] - [ 0.0002047700000000, -0.0001078400000000, -0.0009415700000000 ] - [ 0.0011320200000000, 0.0003593800000000, -0.0007915600000000 ] - [ 0.0012214400000000, -0.0008645100000000, -0.0007717100000000 ] - [ 0.0012720100000000, -0.0000122900000000, 0.0024195700000000 ] - [ -0.0004959300000000, 0.0004296900000000, 0.0005602000000000 ] - [ -0.0020621300000000, -0.0002080700000000, 0.0027755300000000 ] - [ -0.0001133700000000, -0.0003141300000000, 0.0013664300000000 ] - [ -0.0006997100000000, -0.0005343600000000, 0.0008130700000000 ] - [ 0.0017137000000000, -0.0017095900000000, 0.0084722300000000 ] - [ -0.0001371100000000, -0.0014896100000000, 0.0014464900000000 ] - [ -0.0000860500000000, 0.0002857400000000, 0.0017833700000000 ] - [ 0.0006035500000000, 0.0000898800000000, 0.0013663200000000 ] - [ -0.0009248600000000, -0.0003892300000000, 0.0028078300000000 ] - [ 0.0001030600000000, -0.0002552700000000, 0.0013827400000000 ] - [ 0.0009036100000000, 0.0005798800000000, 0.0027545500000000 ] - [ 0.0012243200000000, -0.0005360400000000, 0.0009964400000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008611200000000, 0.0009906400000000, -0.0021460800000000 ] - [ -0.0001101800000000, -0.0001736800000000, -0.0008731300000000 ] - [ 0.0012662700000000, -0.0006097900000000, -0.0063885400000000 ] - [ 0.0009955900000000, -0.0022141400000000, -0.0066327700000000 ] - [ -0.0001293800000000, -0.0003127200000000, -0.0008808500000000 ] - [ -0.0013890100000000, -0.0021264400000000, -0.0065918800000000 ] - [ -0.0007966100000000, -0.0011731600000000, 0.0023472600000000 ] - [ -0.0002597700000000, 0.0001678100000000, -0.0076473300000000 ] - [ 0.0018060300000000, 0.0002328100000000, 0.0025206300000000 ] - [ -0.0015845800000000, 0.0011262300000000, -0.0006999200000000 ] - [ 0.0003588400000000, 0.0021397900000000, -0.0007294300000000 ] - [ 0.0000480300000000, -0.0005335600000000, 0.0012390700000000 ] - [ -0.0017144200000000, -0.0015712400000000, 0.0025095800000000 ] - [ 0.0004178900000000, -0.0001538600000000, 0.0015021500000000 ] - [ -0.0002314800000000, 0.0007944000000000, 0.0012790300000000 ] - [ -0.0004866800000000, -0.0002515600000000, 0.0016727600000000 ] - [ 0.0000217300000000, 0.0006904200000000, 0.0033492700000000 ] - [ 0.0012932900000000, 0.0008188500000000, 0.0016517000000000 ] - [ 0.0000297800000000, -0.0001672300000000, -0.0004977300000000 ] - [ 0.0001891700000000, 0.0002728200000000, 0.0006094700000000 ] - [ -0.0000864800000000, -0.0000253800000000, 0.0008554700000000 ] - [ -0.0002842400000000, 0.0000975900000000, -0.0011253100000000 ] - [ 0.0014317600000000, -0.0019428400000000, -0.0015315800000000 ] - [ -0.0004591500000000, 0.0006067200000000, 0.0019076500000000 ] - [ 0.0002879000000000, -0.0010561100000000, 0.0024981000000000 ] - [ 0.0007488800000000, 0.0016032300000000, -0.0029862000000000 ] - [ -0.0029321200000000, 0.0009161200000000, 0.0011846100000000 ] - [ 0.0011646200000000, -0.0001659500000000, 0.0003167100000000 ] - [ 0.0159304000000000, -0.0214676500000000, -0.0422781700000000 ] - [ 0.0014149300000000, -0.0027386300000000, 0.0053873900000000 ] - [ -0.0230636200000000, 0.0351041200000000, 0.0753719000000000 ] - [ -0.0011189500000000, 0.0012703700000000, 0.0054872200000000 ] - [ 0.0017625500000000, -0.0014461700000000, 0.0006955900000000 ] - [ -0.0007997500000000, 0.0013608900000000, 0.0054871200000000 ] - [ 0.0002297700000000, -0.0006318900000000, 0.0010275200000000 ] - [ 0.0000501100000000, 0.0002034000000000, 0.0043047400000000 ] - [ 0.0041001500000000, 0.0001383000000000, -0.0005649800000000 ] - [ 0.0009174800000000, -0.0001645200000000, 0.0006984700000000 ] - [ -0.0003719600000000, -0.0023454600000000, 0.0009423400000000 ] - [ -0.0019882400000000, -0.0021806800000000, 0.0007915300000000 ] - [ 0.0001754500000000, -0.0000868000000000, 0.0007729300000000 ] - [ -0.0007140500000000, -0.0000966200000000, 0.0012635700000000 ] - [ -0.0001742400000000, 0.0000945000000000, -0.0005587200000000 ] - [ -0.0002943300000000, -0.0001472000000000, -0.0008121900000000 ] - [ 0.0078920300000000, -0.0001931000000000, -0.0061841300000000 ] - [ 0.0010369000000000, 0.0022425400000000, -0.0027767300000000 ] - [ 0.0000048200000000, 0.0003100300000000, -0.0006155100000000 ] - [ -0.0001997400000000, -0.0001830100000000, -0.0005918100000000 ] - [ 0.0030160000000000, -0.0040854400000000, -0.0018368400000000 ] - [ -0.0027199900000000, -0.0076799700000000, -0.0061819100000000 ] - [ -0.0001916300000000, 0.0000898000000000, 0.0009245000000000 ] - [ -0.0011203900000000, -0.0003380700000000, 0.0007726500000000 ] - [ -0.0012278300000000, 0.0008660300000000, 0.0007619000000000 ] - [ -0.0012511800000000, 0.0000352200000000, -0.0024120800000000 ] - [ 0.0005184300000000, -0.0004251000000000, -0.0005549100000000 ] - [ 0.0020765200000000, 0.0001937800000000, -0.0027836800000000 ] - [ 0.0001253400000000, 0.0003303300000000, -0.0013660400000000 ] - [ 0.0006912600000000, 0.0005511700000000, -0.0008092400000000 ] - [ -0.0017418600000000, 0.0017085200000000, -0.0085267800000000 ] - [ 0.0001579400000000, 0.0014959100000000, -0.0014421800000000 ] - [ 0.0000920300000000, -0.0003043300000000, -0.0017807800000000 ] - [ -0.0006202800000000, -0.0000901100000000, -0.0013672800000000 ] - [ 0.0009191900000000, 0.0003720900000000, -0.0028178900000000 ] - [ -0.0000809700000000, 0.0002587500000000, -0.0013889100000000 ] - [ -0.0009238000000000, -0.0005600100000000, -0.0027634200000000 ] - [ -0.0012430700000000, 0.0005592300000000, -0.0009879000000000 ]