# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f258a41b-c096-40a8-a638-3267e64b4c1d/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 Na2BiO3 / Fdd2 (43) / materials id 780656](https://mdr.nims.go.jp/datasets/8628ef29-f9ad-4354-ab9a-7a02b17a37bc) ## 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: "Fdd2" number: 43 Hall_symbol: "F 2 -2d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.833006395000000, 10.184548585000000 ] # a - [ 3.377118945000000, 0.000000000000000, 10.184548585000000 ] # b - [ 3.377118945000000, 4.833006395000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.995189220000000, 0.995189220000000, 0.504810780000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.419228920000000, 0.419228920000000, 0.580771080000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.829620010000000, 0.829620010000000, 0.670379990000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.250236440000000, 0.250236440000000, 0.749763560000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.745189220000000, 0.745189220000000, 0.254810780000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.669228920000000, 0.669228920000000, 0.830771080000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.579620010000000, 0.579620010000000, 0.420379990000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500236440000000, 0.500236440000000, 0.999763560000000 ] mass: 22.989769 - symbol: Bi # 9 coordinates: [ 0.914640310000000, 0.914640310000000, 0.085359690000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.332037530000000, 0.332037530000000, 0.167962470000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.164640310000000, 0.164640310000000, 0.335359690000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.082037530000000, 0.082037530000000, 0.917962470000000 ] mass: 208.980400 - symbol: O # 13 coordinates: [ 0.136244070000000, 0.688414050000000, 0.307446790000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.688414050000000, 0.136244070000000, 0.867895090000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.076767790000000, 0.605667490000000, 0.932554610000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.605667490000000, 0.076767790000000, 0.385010110000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.022550420000000, 0.460498320000000, 0.482792980000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.460498320000000, 0.022550420000000, 0.034158280000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.382104910000000, 0.942553210000000, 0.561585950000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.942553210000000, 0.382104910000000, 0.113755930000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.864989890000000, 0.317445390000000, 0.644332510000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.317445390000000, 0.864989890000000, 0.173232210000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.215841720000000, 0.767207020000000, 0.789501680000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.767207020000000, 0.215841720000000, 0.227449580000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.148055193833275, 0.103455273826510, 0.049093977590368 ] # a* - [ 0.148055193833275, -0.103455273826510, 0.049093977590368 ] # b* - [ 0.148055193833275, 0.103455273826510, -0.049093977590368 ] # c*unit_cell: lattice: - [ 6.754237890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.666012790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.369097170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.495189220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.419228920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.329620010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250236440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245189220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.169228920000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.079620010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000236440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.995189220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.919228920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.829620010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750236440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.745189220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.669228920000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.579620010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500236440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.995189220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.919228920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.829620010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750236440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.745189220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.669228920000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.579620010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500236440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.495189220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.419228920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.329620010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250236440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.245189220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.169228920000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.079620010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000236440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Bi # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.414640310000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.332037530000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.164640310000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.082037530000000 ] mass: 208.980400 reduced_to: 36 - symbol: Bi # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.914640310000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.832037530000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.664640310000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.582037530000000 ] mass: 208.980400 reduced_to: 36 - symbol: Bi # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.914640310000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 42 coordinates: [ 0.250000000000000, 0.750000000000000, 0.832037530000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.664640310000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.582037530000000 ] mass: 208.980400 reduced_to: 36 - symbol: Bi # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.414640310000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 46 coordinates: [ 0.250000000000000, 0.250000000000000, 0.332037530000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 47 coordinates: [ 0.250000000000000, 0.250000000000000, 0.164640310000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.082037530000000 ] mass: 208.980400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.997930420000000, 0.721845430000000, 0.412329060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.002069580000000, 0.278154570000000, 0.412329060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.269111050000000, 0.004661200000000, 0.341217640000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.730888950000000, 0.995338800000000, 0.341217640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.971645650000000, 0.752671700000000, 0.241524370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.528354350000000, 0.747328300000000, 0.241524370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.752069580000000, 0.971845430000000, 0.162329060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.247930420000000, 0.028154570000000, 0.162329060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.480888950000000, 0.254661200000000, 0.091217640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.519111050000000, 0.745338800000000, 0.091217640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.278354350000000, 0.002671700000000, 0.491524370000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.721645650000000, 0.997328300000000, 0.491524370000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.997930420000000, 0.221845430000000, 0.912329060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.002069580000000, 0.778154570000000, 0.912329060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 63 coordinates: [ 0.269111050000000, 0.504661200000000, 0.841217640000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 64 coordinates: [ 0.730888950000000, 0.495338800000000, 0.841217640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 65 coordinates: [ 0.971645650000000, 0.252671700000000, 0.741524370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 66 coordinates: [ 0.528354350000000, 0.247328300000000, 0.741524370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 67 coordinates: [ 0.752069580000000, 0.471845430000000, 0.662329060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.247930420000000, 0.528154570000000, 0.662329060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 69 coordinates: [ 0.480888950000000, 0.754661200000000, 0.591217640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 70 coordinates: [ 0.519111050000000, 0.245338800000000, 0.591217640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 71 coordinates: [ 0.278354350000000, 0.502671700000000, 0.991524370000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 72 coordinates: [ 0.721645650000000, 0.497328300000000, 0.991524370000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 73 coordinates: [ 0.497930420000000, 0.721845430000000, 0.912329060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.502069580000000, 0.278154570000000, 0.912329060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.769111050000000, 0.004661200000000, 0.841217640000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.230888950000000, 0.995338800000000, 0.841217640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.471645650000000, 0.752671700000000, 0.741524370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.028354350000000, 0.747328300000000, 0.741524370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.252069580000000, 0.971845430000000, 0.662329060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.747930420000000, 0.028154570000000, 0.662329060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.980888950000000, 0.254661200000000, 0.591217640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.019111050000000, 0.745338800000000, 0.591217640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.778354350000000, 0.002671700000000, 0.991524370000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.221645650000000, 0.997328300000000, 0.991524370000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.497930420000000, 0.221845430000000, 0.412329060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.502069580000000, 0.778154570000000, 0.412329060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 87 coordinates: [ 0.769111050000000, 0.504661200000000, 0.341217640000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 88 coordinates: [ 0.230888950000000, 0.495338800000000, 0.341217640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 89 coordinates: [ 0.471645650000000, 0.252671700000000, 0.241524370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 90 coordinates: [ 0.028354350000000, 0.247328300000000, 0.241524370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 91 coordinates: [ 0.252069580000000, 0.471845430000000, 0.162329060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.747930420000000, 0.528154570000000, 0.162329060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 93 coordinates: [ 0.980888950000000, 0.754661200000000, 0.091217640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.019111050000000, 0.245338800000000, 0.091217640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 95 coordinates: [ 0.778354350000000, 0.502671700000000, 0.491524370000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.221645650000000, 0.497328300000000, 0.491524370000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 6.754237890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.666012790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.369097170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.495189220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.419228920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.329620010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250236440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245189220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.169228920000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.079620010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000236440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.995189220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.919228920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.829620010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750236440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.745189220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.669228920000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.579620010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500236440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.995189220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.919228920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.250000000000000, 0.829620010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750236440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.745189220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.669228920000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.579620010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 24 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500236440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.495189220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.419228920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.329620010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250236440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.245189220000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.169228920000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.079620010000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000236440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Bi # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.414640310000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.750000000000000, 0.750000000000000, 0.332037530000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.164640310000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.082037530000000 ] mass: 208.980400 reduced_to: 36 - symbol: Bi # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.914640310000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.832037530000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.664640310000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.582037530000000 ] mass: 208.980400 reduced_to: 36 - symbol: Bi # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.914640310000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 42 coordinates: [ 0.250000000000000, 0.750000000000000, 0.832037530000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.664640310000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.582037530000000 ] mass: 208.980400 reduced_to: 36 - symbol: Bi # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.414640310000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 46 coordinates: [ 0.250000000000000, 0.250000000000000, 0.332037530000000 ] mass: 208.980400 reduced_to: 34 - symbol: Bi # 47 coordinates: [ 0.250000000000000, 0.250000000000000, 0.164640310000000 ] mass: 208.980400 reduced_to: 35 - symbol: Bi # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.082037530000000 ] mass: 208.980400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.997930420000000, 0.721845430000000, 0.412329060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.002069580000000, 0.278154570000000, 0.412329060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.269111050000000, 0.004661200000000, 0.341217640000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.730888950000000, 0.995338800000000, 0.341217640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.971645650000000, 0.752671700000000, 0.241524370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.528354350000000, 0.747328300000000, 0.241524370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.752069580000000, 0.971845430000000, 0.162329060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.247930420000000, 0.028154570000000, 0.162329060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.480888950000000, 0.254661200000000, 0.091217640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.519111050000000, 0.745338800000000, 0.091217640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.278354350000000, 0.002671700000000, 0.491524370000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.721645650000000, 0.997328300000000, 0.491524370000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.997930420000000, 0.221845430000000, 0.912329060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 62 coordinates: [ 0.002069580000000, 0.778154570000000, 0.912329060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 63 coordinates: [ 0.269111050000000, 0.504661200000000, 0.841217640000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 64 coordinates: [ 0.730888950000000, 0.495338800000000, 0.841217640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 65 coordinates: [ 0.971645650000000, 0.252671700000000, 0.741524370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 66 coordinates: [ 0.528354350000000, 0.247328300000000, 0.741524370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 67 coordinates: [ 0.752069580000000, 0.471845430000000, 0.662329060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.247930420000000, 0.528154570000000, 0.662329060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 69 coordinates: [ 0.480888950000000, 0.754661200000000, 0.591217640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 70 coordinates: [ 0.519111050000000, 0.245338800000000, 0.591217640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 71 coordinates: [ 0.278354350000000, 0.502671700000000, 0.991524370000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 72 coordinates: [ 0.721645650000000, 0.497328300000000, 0.991524370000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 73 coordinates: [ 0.497930420000000, 0.721845430000000, 0.912329060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.502069580000000, 0.278154570000000, 0.912329060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.769111050000000, 0.004661200000000, 0.841217640000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.230888950000000, 0.995338800000000, 0.841217640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.471645650000000, 0.752671700000000, 0.741524370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.028354350000000, 0.747328300000000, 0.741524370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.252069580000000, 0.971845430000000, 0.662329060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.747930420000000, 0.028154570000000, 0.662329060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.980888950000000, 0.254661200000000, 0.591217640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.019111050000000, 0.745338800000000, 0.591217640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.778354350000000, 0.002671700000000, 0.991524370000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.221645650000000, 0.997328300000000, 0.991524370000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.497930420000000, 0.221845430000000, 0.412329060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.502069580000000, 0.778154570000000, 0.412329060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 87 coordinates: [ 0.769111050000000, 0.504661200000000, 0.341217640000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 88 coordinates: [ 0.230888950000000, 0.495338800000000, 0.341217640000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 89 coordinates: [ 0.471645650000000, 0.252671700000000, 0.241524370000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 90 coordinates: [ 0.028354350000000, 0.247328300000000, 0.241524370000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 91 coordinates: [ 0.252069580000000, 0.471845430000000, 0.162329060000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 92 coordinates: [ 0.747930420000000, 0.528154570000000, 0.162329060000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 93 coordinates: [ 0.980888950000000, 0.754661200000000, 0.091217640000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.019111050000000, 0.245338800000000, 0.091217640000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 95 coordinates: [ 0.778354350000000, 0.502671700000000, 0.491524370000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 96 coordinates: [ 0.221645650000000, 0.497328300000000, 0.491524370000000 ] mass: 15.999400 reduced_to: 60displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0308801100000000, -0.0067372100000000, 0.0001544800000000 ] - [ 0.0006755800000000, -0.0021859200000000, -0.0014084400000000 ] - [ -0.0008559400000000, -0.0001534600000000, 0.0000638600000000 ] - [ 0.0000136200000000, -0.0000130900000000, 0.0000566400000000 ] - [ 0.0000050900000000, 0.0000118800000000, 0.0001565900000000 ] - [ 0.0000276200000000, -0.0000179300000000, -0.0000009700000000 ] - [ -0.0000016900000000, -0.0000044500000000, 0.0000590700000000 ] - [ 0.0000069600000000, -0.0000051100000000, -0.0000245400000000 ] - [ 0.0000033600000000, 0.0000058000000000, 0.0000351300000000 ] - [ -0.0000034300000000, -0.0000012100000000, 0.0000000300000000 ] - [ -0.0000042000000000, 0.0000027200000000, 0.0000569700000000 ] - [ -0.0000058100000000, 0.0000787100000000, 0.0000355600000000 ] - [ 0.0000046300000000, -0.0000787900000000, 0.0000212800000000 ] - [ -0.0000562300000000, 0.0000504800000000, -0.0000018600000000 ] - [ 0.0004880300000000, -0.0017797300000000, -0.0010491200000000 ] - [ -0.0000517200000000, 0.0001938800000000, -0.0000248100000000 ] - [ -0.0000086300000000, -0.0000051300000000, 0.0000355800000000 ] - [ -0.0000034700000000, -0.0000011200000000, -0.0000029200000000 ] - [ 0.0001030800000000, -0.0000083600000000, 0.0000577600000000 ] - [ -0.0000062000000000, 0.0000787300000000, -0.0000842800000000 ] - [ 0.0000048500000000, -0.0000788400000000, 0.0000531600000000 ] - [ 0.0005686700000000, -0.0000396500000000, -0.0000012000000000 ] - [ 0.0004815400000000, -0.0017873400000000, 0.0011727900000000 ] - [ 0.0086884300000000, 0.0001809600000000, -0.0000231200000000 ] - [ 0.0000576100000000, 0.0001789900000000, 0.0000373400000000 ] - [ 0.0006842900000000, -0.0021734600000000, 0.0013940200000000 ] - [ -0.0000011900000000, 0.0001604500000000, 0.0000561300000000 ] - [ 0.0000141100000000, -0.0000138000000000, -0.0001065100000000 ] - [ 0.0000046200000000, 0.0000111500000000, -0.0000840700000000 ] - [ -0.0000022200000000, 0.0000224500000000, -0.0000013200000000 ] - [ -0.0000016500000000, -0.0000039100000000, 0.0000546600000000 ] - [ -0.0000044800000000, 0.0000034000000000, -0.0000246200000000 ] - [ 0.0014177400000000, 0.0070404000000000, 0.0026345700000000 ] - [ -0.0001053600000000, 0.0008801800000000, -0.0001233000000000 ] - [ 0.0000094200000000, 0.0000683200000000, -0.0000415400000000 ] - [ 0.0000025800000000, 0.0000227100000000, -0.0000967400000000 ] - [ 0.0000122300000000, 0.0000252100000000, -0.0000613100000000 ] - [ -0.0005289000000000, 0.0000446500000000, -0.0001216800000000 ] - [ -0.0058585300000000, -0.0004921200000000, -0.0000581500000000 ] - [ 0.0015236700000000, 0.0053631800000000, 0.0029064100000000 ] - [ 0.0000120000000000, 0.0000264900000000, -0.0000181300000000 ] - [ 0.0000170200000000, 0.0000174000000000, -0.0001208300000000 ] - [ 0.0004485500000000, 0.0002770400000000, -0.0000390000000000 ] - [ 0.0015478900000000, 0.0053456900000000, -0.0031292500000000 ] - [ 0.0013855100000000, 0.0070697400000000, -0.0027481300000000 ] - [ 0.0043037200000000, -0.0017420400000000, -0.0001224500000000 ] - [ -0.0002425700000000, -0.0000702800000000, -0.0000385000000000 ] - [ 0.0000019300000000, 0.0000202800000000, -0.0001455700000000 ] - [ -0.0000682400000000, -0.0000001600000000, -0.0000571400000000 ] - [ 0.0031633000000000, -0.0011202100000000, -0.0005085100000000 ] - [ -0.0008013400000000, -0.0001115600000000, -0.0005298600000000 ] - [ 0.0008801500000000, -0.0006509300000000, -0.0004256400000000 ] - [ 0.0000348400000000, 0.0000268900000000, 0.0000162700000000 ] - [ -0.0000527500000000, -0.0001715700000000, 0.0000163000000000 ] - [ 0.0000619900000000, 0.0000850600000000, -0.0000269000000000 ] - [ -0.0000442400000000, -0.0000839800000000, -0.0000315100000000 ] - [ 0.0000553400000000, 0.0000124500000000, 0.0000725200000000 ] - [ -0.0000558600000000, -0.0000282100000000, 0.0000169400000000 ] - [ -0.0017536900000000, -0.0003087700000000, 0.0005603500000000 ] - [ 0.0029424000000000, -0.0003752100000000, 0.0004262700000000 ] - [ 0.0000181100000000, 0.0000694400000000, 0.0000756500000000 ] - [ 0.0000613600000000, -0.0001130000000000, 0.0000122200000000 ] - [ -0.0000783100000000, 0.0000081900000000, 0.0000142800000000 ] - [ 0.0000514300000000, 0.0000099000000000, 0.0000210700000000 ] - [ 0.0000879300000000, 0.0001333300000000, -0.0010699000000000 ] - [ 0.0000027000000000, -0.0000647500000000, 0.0011014600000000 ] - [ 0.0009763500000000, 0.0002253600000000, -0.0000694400000000 ] - [ -0.0004929900000000, -0.0002886300000000, -0.0001697600000000 ] - [ -0.0002280800000000, -0.0008011600000000, 0.0002571700000000 ] - [ 0.0037764300000000, -0.0013620000000000, 0.0018451800000000 ] - [ -0.0000341300000000, 0.0000917500000000, 0.0000114000000000 ] - [ 0.0000366400000000, -0.0001006400000000, 0.0000178300000000 ] - [ -0.0000737500000000, 0.0001057500000000, 0.0000086900000000 ] - [ 0.0001522400000000, -0.0001475800000000, -0.0000544900000000 ] - [ -0.0000536100000000, 0.0000274200000000, 0.0000209700000000 ] - [ 0.0000268200000000, -0.0000102300000000, 0.0000279900000000 ] - [ 0.0000405000000000, 0.0000489500000000, 0.0000528000000000 ] - [ -0.0000473500000000, -0.0001493500000000, -0.0000238500000000 ] - [ -0.0003598400000000, -0.0000733600000000, 0.0001923200000000 ] - [ 0.0008383400000000, 0.0000076200000000, 0.0000900900000000 ] - [ 0.0040006100000000, -0.0013386900000000, -0.0016736100000000 ] - [ -0.0003319600000000, -0.0008197700000000, -0.0002146900000000 ] - [ -0.0000499300000000, 0.0000969200000000, 0.0000106800000000 ] - [ 0.0000526500000000, -0.0001073600000000, 0.0000178100000000 ] - [ 0.0028030600000000, -0.0009354500000000, 0.0003020000000000 ] - [ 0.0000622700000000, -0.0002201100000000, 0.0000803400000000 ] - [ 0.0007763900000000, -0.0006321900000000, 0.0004660100000000 ] - [ -0.0006968300000000, -0.0001243100000000, 0.0005787700000000 ] - [ -0.0003556400000000, 0.0001676000000000, 0.0005629100000000 ] - [ -0.0004480500000000, -0.0000311100000000, -0.0005382000000000 ] - [ 0.0000917600000000, 0.0001367200000000, 0.0000522600000000 ] - [ -0.0000728100000000, -0.0001316300000000, 0.0000491200000000 ] - [ 0.0000498900000000, -0.0000112700000000, 0.0000250100000000 ] - [ -0.0000512400000000, -0.0000061800000000, -0.0000326400000000 ] - [ 0.0028653200000000, -0.0001915900000000, -0.0003932700000000 ] - [ -0.0016502400000000, -0.0005303300000000, -0.0005229700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0067377700000000, -0.0363418200000000, 0.0000587800000000 ] - [ -0.0020040900000000, 0.0020390100000000, 0.0021926900000000 ] - [ -0.0000881000000000, -0.0010187100000000, 0.0000633500000000 ] - [ -0.0000901600000000, 0.0000178500000000, 0.0001382600000000 ] - [ 0.0000837200000000, -0.0000095500000000, 0.0002073100000000 ] - [ 0.0000230600000000, -0.0000424400000000, -0.0000011500000000 ] - [ 0.0000013200000000, -0.0000044700000000, 0.0000623600000000 ] - [ 0.0000044800000000, -0.0000108000000000, -0.0000249100000000 ] - [ 0.0000058600000000, 0.0000080200000000, 0.0000356600000000 ] - [ -0.0000007800000000, -0.0000016900000000, 0.0000027800000000 ] - [ 0.0000038000000000, 0.0000236600000000, 0.0000572900000000 ] - [ 0.0000073500000000, -0.0000020900000000, 0.0001338700000000 ] - [ -0.0000064300000000, -0.0000101300000000, 0.0001860900000000 ] - [ -0.0000230500000000, 0.0002847400000000, -0.0000018200000000 ] - [ -0.0015687900000000, 0.0016530600000000, 0.0021019800000000 ] - [ -0.0001736300000000, 0.0014187200000000, -0.0000254900000000 ] - [ -0.0000052900000000, -0.0000077800000000, 0.0000368000000000 ] - [ -0.0000007500000000, -0.0000016200000000, -0.0000059700000000 ] - [ 0.0000012400000000, -0.0000276900000000, 0.0000576400000000 ] - [ 0.0000074700000000, -0.0000014700000000, -0.0001831100000000 ] - [ -0.0000067100000000, -0.0000094400000000, -0.0001109900000000 ] - [ 0.0000485600000000, -0.0002173500000000, -0.0000029600000000 ] - [ -0.0015520400000000, 0.0016431100000000, -0.0019691200000000 ] - [ -0.0001865200000000, -0.0020480300000000, -0.0000244600000000 ] - [ 0.0001783000000000, 0.0008175500000000, 0.0000370700000000 ] - [ -0.0020240400000000, 0.0020535000000000, -0.0022148600000000 ] - [ 0.0001685200000000, 0.0001789300000000, 0.0000559900000000 ] - [ -0.0000904700000000, 0.0000174600000000, -0.0001879800000000 ] - [ 0.0000840200000000, -0.0000100300000000, -0.0001335300000000 ] - [ -0.0000064300000000, 0.0000220400000000, -0.0000013400000000 ] - [ 0.0000013500000000, -0.0000038900000000, 0.0000515900000000 ] - [ -0.0000069500000000, 0.0000031600000000, -0.0000249300000000 ] - [ 0.0068522300000000, 0.0043660000000000, 0.0080695300000000 ] - [ -0.0012495200000000, 0.0024491600000000, -0.0001240700000000 ] - [ 0.0000530200000000, 0.0001576000000000, -0.0000419700000000 ] - [ -0.0000128800000000, 0.0000064200000000, -0.0000846100000000 ] - [ 0.0000028800000000, -0.0000018200000000, -0.0000088100000000 ] - [ -0.0000026400000000, -0.0001085700000000, -0.0001240200000000 ] - [ -0.0003616900000000, -0.0029395900000000, -0.0000621100000000 ] - [ 0.0051943700000000, 0.0038079500000000, 0.0074401600000000 ] - [ 0.0000023600000000, 0.0000005100000000, -0.0000725500000000 ] - [ -0.0000246400000000, 0.0000957300000000, -0.0001207500000000 ] - [ 0.0002130000000000, 0.0017457800000000, -0.0000396200000000 ] - [ 0.0051504900000000, 0.0037892100000000, -0.0076316100000000 ] - [ 0.0069094100000000, 0.0043983600000000, -0.0082084100000000 ] - [ 0.0015190800000000, -0.0011873900000000, -0.0001159300000000 ] - [ -0.0001935700000000, -0.0000873100000000, -0.0000400300000000 ] - [ -0.0000135800000000, 0.0000043400000000, -0.0001600800000000 ] - [ -0.0001521100000000, -0.0021197300000000, 0.0009374800000000 ] - [ -0.0006580600000000, 0.0039737400000000, 0.0008630400000000 ] - [ -0.0000539800000000, 0.0003242800000000, -0.0002872700000000 ] - [ 0.0001262600000000, -0.0010622800000000, -0.0015736800000000 ] - [ 0.0001276600000000, -0.0000305300000000, -0.0000909900000000 ] - [ 0.0000401600000000, -0.0002287500000000, 0.0001234200000000 ] - [ 0.0000720100000000, 0.0000648200000000, -0.0000835700000000 ] - [ -0.0000492100000000, -0.0000762600000000, -0.0000294200000000 ] - [ 0.0000540600000000, 0.0000195200000000, 0.0000564300000000 ] - [ -0.0000570600000000, -0.0000386200000000, 0.0000276000000000 ] - [ -0.0000833400000000, -0.0003506600000000, 0.0000091400000000 ] - [ -0.0034129500000000, 0.0034760000000000, 0.0001907600000000 ] - [ -0.0000650800000000, 0.0001314200000000, 0.0000116700000000 ] - [ 0.0000693100000000, -0.0001387500000000, 0.0000090400000000 ] - [ -0.0000629600000000, -0.0000082000000000, -0.0000376800000000 ] - [ 0.0000624300000000, 0.0000088300000000, -0.0000394000000000 ] - [ 0.0000452900000000, 0.0003677600000000, -0.0000298700000000 ] - [ -0.0000408600000000, 0.0001696600000000, 0.0000660000000000 ] - [ 0.0002333000000000, 0.0007411700000000, -0.0008140800000000 ] - [ -0.0009952500000000, -0.0009802100000000, -0.0010913100000000 ] - [ -0.0001505200000000, -0.0010632000000000, 0.0001939200000000 ] - [ 0.0001445600000000, 0.0033884200000000, 0.0001548700000000 ] - [ -0.0000362800000000, 0.0000973400000000, 0.0000181500000000 ] - [ 0.0000400200000000, -0.0001004400000000, 0.0000129800000000 ] - [ -0.0000657700000000, 0.0000802500000000, 0.0000123500000000 ] - [ 0.0000682600000000, -0.0000852600000000, 0.0000110700000000 ] - [ -0.0000423700000000, 0.0000253800000000, 0.0000819700000000 ] - [ 0.0000422500000000, -0.0000270800000000, 0.0000801900000000 ] - [ 0.0000274800000000, -0.0002205600000000, 0.0000080900000000 ] - [ -0.0000591500000000, -0.0004185200000000, 0.0000202600000000 ] - [ -0.0008560300000000, -0.0007631300000000, 0.0011071700000000 ] - [ 0.0000982900000000, 0.0005131800000000, 0.0008314100000000 ] - [ 0.0002424300000000, 0.0034128200000000, -0.0001113300000000 ] - [ -0.0002536900000000, -0.0010797400000000, -0.0001499700000000 ] - [ -0.0000467000000000, 0.0000970800000000, 0.0000172400000000 ] - [ 0.0000506500000000, -0.0001017400000000, 0.0000127400000000 ] - [ -0.0007809000000000, 0.0041909100000000, -0.0008294300000000 ] - [ -0.0000195500000000, -0.0023365600000000, -0.0009164900000000 ] - [ 0.0000164000000000, -0.0010438800000000, 0.0016220900000000 ] - [ 0.0000537500000000, 0.0003102500000000, 0.0003299500000000 ] - [ -0.0001173100000000, 0.0002535100000000, 0.0003547300000000 ] - [ -0.0002061500000000, 0.0000549300000000, -0.0003262300000000 ] - [ 0.0000861300000000, 0.0001437800000000, 0.0000508800000000 ] - [ -0.0000622200000000, -0.0001521900000000, 0.0001067000000000 ] - [ 0.0000483600000000, -0.0000218200000000, 0.0000150600000000 ] - [ -0.0000523300000000, 0.0000011500000000, -0.0000156300000000 ] - [ -0.0034621800000000, 0.0042403500000000, -0.0001781500000000 ] - [ 0.0000076000000000, -0.0005466300000000, 0.0000261300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0340159900000000 ] - [ -0.0012281900000000, 0.0020280300000000, -0.0001394600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042864500000000 ] - [ -0.0000162500000000, 0.0001507400000000, 0.0003473100000000 ] - [ 0.0000150900000000, 0.0001487900000000, 0.0003980600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003193400000000 ] - [ -0.0000133900000000, 0.0000258600000000, 0.0003697300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003844400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003716900000000 ] - [ 0.0000069100000000, 0.0000248900000000, 0.0002543400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003074700000000 ] - [ 0.0001166800000000, 0.0001678900000000, 0.0003262400000000 ] - [ -0.0001213700000000, 0.0001705600000000, 0.0003984300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000068400000000 ] - [ -0.0010734200000000, 0.0018795300000000, -0.0002071700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007283500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004292500000000 ] - [ -0.0000069100000000, -0.0000248900000000, 0.0002543400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004367600000000 ] - [ -0.0001166800000000, -0.0001678900000000, 0.0003262400000000 ] - [ 0.0001213700000000, -0.0001705600000000, 0.0003984300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004813900000000 ] - [ 0.0010734200000000, -0.0018795300000000, -0.0002071700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028340800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006503300000000 ] - [ 0.0012281900000000, -0.0020280300000000, -0.0001394600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000155300000000 ] - [ 0.0000162500000000, -0.0001507400000000, 0.0003473100000000 ] - [ -0.0000150900000000, -0.0001487900000000, 0.0003980600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001941000000000 ] - [ 0.0000133900000000, -0.0000258600000000, 0.0003697300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003230200000000 ] - [ 0.0029954400000000, 0.0076969100000000, -0.0021227900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003151200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010189900000000 ] - [ 0.0000951200000000, 0.0001419200000000, 0.0015063200000000 ] - [ -0.0000476300000000, 0.0001752600000000, 0.0014251500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020026800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127369000000000 ] - [ 0.0034035200000000, 0.0070281000000000, -0.0029194100000000 ] - [ 0.0000476300000000, -0.0001752600000000, 0.0014251500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010389600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001719700000000 ] - [ -0.0034035200000000, -0.0070281000000000, -0.0029194100000000 ] - [ -0.0029954400000000, -0.0076969100000000, -0.0021227900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040612300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018589100000000 ] - [ -0.0000951200000000, -0.0001419200000000, 0.0015063200000000 ] - [ 0.0000072200000000, -0.0001472400000000, 0.0008590000000000 ] - [ -0.0007409400000000, 0.0017071000000000, 0.0040226700000000 ] - [ -0.0003646400000000, -0.0007130500000000, -0.0000194000000000 ] - [ -0.0000741400000000, -0.0015943500000000, -0.0002681300000000 ] - [ -0.0000804700000000, 0.0000835300000000, -0.0004738200000000 ] - [ 0.0000804700000000, -0.0000835300000000, -0.0004738200000000 ] - [ 0.0002824200000000, 0.0001463100000000, -0.0005525000000000 ] - [ -0.0003247300000000, -0.0005168300000000, -0.0006814600000000 ] - [ 0.0002363100000000, 0.0001030200000000, -0.0006689700000000 ] - [ -0.0001827300000000, -0.0000254300000000, -0.0004454800000000 ] - [ -0.0002629300000000, -0.0003931700000000, 0.0032267900000000 ] - [ 0.0002817200000000, -0.0006547200000000, 0.0054273100000000 ] - [ -0.0003932300000000, 0.0004104000000000, -0.0007537100000000 ] - [ 0.0002274800000000, -0.0002412900000000, -0.0005332300000000 ] - [ -0.0001662200000000, -0.0000523100000000, -0.0004894300000000 ] - [ 0.0002427300000000, -0.0001895000000000, -0.0005780100000000 ] - [ 0.0000653900000000, 0.0001225400000000, -0.0015650000000000 ] - [ -0.0000653900000000, -0.0001225400000000, -0.0015650000000000 ] - [ -0.0008091800000000, -0.0014917600000000, -0.0002438000000000 ] - [ 0.0003417100000000, -0.0005825400000000, 0.0002110600000000 ] - [ 0.0001160400000000, 0.0008963600000000, 0.0004372500000000 ] - [ -0.0000107200000000, 0.0022784700000000, 0.0015622000000000 ] - [ -0.0000240300000000, 0.0000591000000000, -0.0009605400000000 ] - [ 0.0000402800000000, -0.0000977700000000, -0.0009949700000000 ] - [ -0.0002274800000000, 0.0002412900000000, -0.0005332300000000 ] - [ 0.0003932300000000, -0.0004104000000000, -0.0007537100000000 ] - [ -0.0002427300000000, 0.0001895000000000, -0.0005780100000000 ] - [ 0.0001662200000000, 0.0000523100000000, -0.0004894300000000 ] - [ 0.0001895800000000, 0.0001277000000000, -0.0005399800000000 ] - [ -0.0001895800000000, -0.0001277000000000, -0.0005399800000000 ] - [ -0.0003417100000000, 0.0005825400000000, 0.0002110600000000 ] - [ 0.0008091800000000, 0.0014917600000000, -0.0002438000000000 ] - [ 0.0000107200000000, -0.0022784700000000, 0.0015622000000000 ] - [ -0.0001160400000000, -0.0008963600000000, 0.0004372500000000 ] - [ -0.0000402800000000, 0.0000977700000000, -0.0009949700000000 ] - [ 0.0000240300000000, -0.0000591000000000, -0.0009605400000000 ] - [ 0.0007409400000000, -0.0017071000000000, 0.0040226700000000 ] - [ -0.0000072200000000, 0.0001472400000000, 0.0008590000000000 ] - [ 0.0000741400000000, 0.0015943500000000, -0.0002681300000000 ] - [ 0.0003646400000000, 0.0007130500000000, -0.0000194000000000 ] - [ 0.0001021800000000, 0.0000826600000000, -0.0015655900000000 ] - [ -0.0001021800000000, -0.0000826600000000, -0.0015655900000000 ] - [ 0.0003247300000000, 0.0005168300000000, -0.0006814600000000 ] - [ -0.0002824200000000, -0.0001463100000000, -0.0005525000000000 ] - [ 0.0001827300000000, 0.0000254300000000, -0.0004454800000000 ] - [ -0.0002363100000000, -0.0001030200000000, -0.0006689700000000 ] - [ -0.0002817200000000, 0.0006547200000000, 0.0054273100000000 ] - [ 0.0002629300000000, 0.0003931700000000, 0.0032267900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0339751200000000 ] - [ 0.0012356100000000, -0.0020358400000000, 0.0001481200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042474300000000 ] - [ 0.0000168500000000, -0.0001506200000000, -0.0003956800000000 ] - [ -0.0000160200000000, -0.0001483700000000, -0.0003223300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003217600000000 ] - [ 0.0000133000000000, -0.0000263200000000, -0.0002578400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004323500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002983900000000 ] - [ -0.0000068000000000, -0.0000248900000000, -0.0002555200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001953800000000 ] - [ -0.0001154900000000, -0.0001677200000000, -0.0003734000000000 ] - [ 0.0001204400000000, -0.0001703400000000, -0.0003217600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000103800000000 ] - [ 0.0010662500000000, -0.0018729000000000, 0.0003117400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006795700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003555300000000 ] - [ 0.0000068000000000, 0.0000248900000000, -0.0002555200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003231000000000 ] - [ 0.0001154900000000, 0.0001677200000000, -0.0003734000000000 ] - [ -0.0001204400000000, 0.0001703400000000, -0.0003217600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004838500000000 ] - [ -0.0010662500000000, 0.0018729000000000, 0.0003117400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027814800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007242500000000 ] - [ -0.0012356100000000, 0.0020358400000000, 0.0001481200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000955700000000 ] - [ -0.0000168500000000, 0.0001506200000000, -0.0003956800000000 ] - [ 0.0000160200000000, 0.0001483700000000, -0.0003223300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001960300000000 ] - [ -0.0000133000000000, 0.0000263200000000, -0.0002578400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003707100000000 ] - [ -0.0030173600000000, -0.0077228800000000, 0.0020677200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000756700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011010200000000 ] - [ -0.0000947400000000, -0.0001399900000000, -0.0017485300000000 ] - [ 0.0000474600000000, -0.0001766600000000, -0.0015044900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022456500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0126495800000000 ] - [ -0.0033835500000000, -0.0070011900000000, 0.0026474000000000 ] - [ -0.0000474600000000, 0.0001766600000000, -0.0015044900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012810300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002551200000000 ] - [ 0.0033835500000000, 0.0070011900000000, 0.0026474000000000 ] - [ 0.0030173600000000, 0.0077228800000000, 0.0020677200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042964400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019375400000000 ] - [ 0.0000947400000000, 0.0001399900000000, -0.0017485300000000 ] - [ -0.0001427100000000, 0.0003694900000000, -0.0008410500000000 ] - [ 0.0011029200000000, -0.0018936800000000, -0.0042170100000000 ] - [ 0.0002585400000000, 0.0007276400000000, 0.0000618700000000 ] - [ 0.0001877400000000, 0.0015917000000000, 0.0003114200000000 ] - [ 0.0001693300000000, 0.0001150100000000, 0.0005049900000000 ] - [ -0.0001693300000000, -0.0001150100000000, 0.0005049900000000 ] - [ -0.0001474300000000, 0.0000716300000000, 0.0005748400000000 ] - [ 0.0001888000000000, 0.0002961500000000, 0.0007024300000000 ] - [ -0.0001293800000000, -0.0000848200000000, 0.0007083800000000 ] - [ 0.0000764600000000, 0.0000083600000000, 0.0004866900000000 ] - [ 0.0001762100000000, 0.0005902500000000, -0.0031886800000000 ] - [ -0.0002018500000000, 0.0004722700000000, -0.0053910900000000 ] - [ 0.0002587200000000, -0.0001928700000000, 0.0007752700000000 ] - [ -0.0000921900000000, 0.0000223000000000, 0.0005542900000000 ] - [ 0.0000605500000000, 0.0000702600000000, 0.0005311400000000 ] - [ -0.0001367900000000, 0.0001721600000000, 0.0006190400000000 ] - [ 0.0000182200000000, 0.0000762200000000, 0.0015981400000000 ] - [ -0.0000182200000000, -0.0000762200000000, 0.0015981400000000 ] - [ 0.0009389400000000, 0.0017068700000000, 0.0002605600000000 ] - [ -0.0004746700000000, 0.0003664000000000, -0.0001870200000000 ] - [ -0.0000111300000000, -0.0008755100000000, -0.0003922100000000 ] - [ -0.0002449100000000, -0.0022990800000000, -0.0013101000000000 ] - [ -0.0000635800000000, 0.0001401500000000, 0.0009904800000000 ] - [ 0.0000471500000000, -0.0001002600000000, 0.0010244400000000 ] - [ 0.0000921900000000, -0.0000223000000000, 0.0005542900000000 ] - [ -0.0002587200000000, 0.0001928700000000, 0.0007752700000000 ] - [ 0.0001367900000000, -0.0001721600000000, 0.0006190400000000 ] - [ -0.0000605500000000, -0.0000702600000000, 0.0005311400000000 ] - [ -0.0001004100000000, 0.0000712100000000, 0.0005706100000000 ] - [ 0.0001004100000000, -0.0000712100000000, 0.0005706100000000 ] - [ 0.0004746700000000, -0.0003664000000000, -0.0001870200000000 ] - [ -0.0009389400000000, -0.0017068700000000, 0.0002605600000000 ] - [ 0.0002449100000000, 0.0022990800000000, -0.0013101000000000 ] - [ 0.0000111300000000, 0.0008755100000000, -0.0003922100000000 ] - [ -0.0000471500000000, 0.0001002600000000, 0.0010244400000000 ] - [ 0.0000635800000000, -0.0001401500000000, 0.0009904800000000 ] - [ -0.0011029200000000, 0.0018936800000000, -0.0042170100000000 ] - [ 0.0001427100000000, -0.0003694900000000, -0.0008410500000000 ] - [ -0.0001877400000000, -0.0015917000000000, 0.0003114200000000 ] - [ -0.0002585400000000, -0.0007276400000000, 0.0000618700000000 ] - [ -0.0000074000000000, 0.0001164000000000, 0.0015919700000000 ] - [ 0.0000074000000000, -0.0001164000000000, 0.0015919700000000 ] - [ -0.0001888000000000, -0.0002961500000000, 0.0007024300000000 ] - [ 0.0001474300000000, -0.0000716300000000, 0.0005748400000000 ] - [ -0.0000764600000000, -0.0000083600000000, 0.0004866900000000 ] - [ 0.0001293800000000, 0.0000848200000000, 0.0007083800000000 ] - [ 0.0002018500000000, -0.0004722700000000, -0.0053910900000000 ] - [ -0.0001762100000000, -0.0005902500000000, -0.0031886800000000 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006857900000000, -0.0020061000000000, -0.0011885800000000 ] - [ -0.0448243100000000, -0.0032129100000000, -0.0000365400000000 ] - [ 0.0005301700000000, -0.0015013600000000, 0.0011219600000000 ] - [ -0.0009167100000000, 0.0000469500000000, -0.0000187000000000 ] - [ 0.0005718200000000, -0.0000466500000000, 0.0000368300000000 ] - [ 0.0000182700000000, -0.0000391900000000, 0.0000464900000000 ] - [ 0.0000156400000000, -0.0000199100000000, 0.0000571200000000 ] - [ -0.0000004200000000, -0.0000013400000000, -0.0000307000000000 ] - [ -0.0000012900000000, 0.0000015300000000, 0.0000429300000000 ] - [ -0.0000000100000000, 0.0000033500000000, -0.0000023000000000 ] - [ 0.0000018000000000, -0.0000034800000000, 0.0000526700000000 ] - [ -0.0000003900000000, 0.0000097700000000, -0.0000246700000000 ] - [ 0.0000007300000000, 0.0000082800000000, 0.0000361100000000 ] - [ 0.0000185400000000, -0.0000062200000000, -0.0000196000000000 ] - [ 0.0000212400000000, -0.0000156200000000, 0.0000570100000000 ] - [ 0.0005606100000000, 0.0017453700000000, -0.0011286800000000 ] - [ -0.0000014400000000, 0.0000016100000000, 0.0000307900000000 ] - [ -0.0000038100000000, -0.0000032600000000, -0.0000012900000000 ] - [ 0.0000016300000000, -0.0000036700000000, 0.0000611800000000 ] - [ -0.0000323600000000, -0.0000094700000000, -0.0000249200000000 ] - [ 0.0000306600000000, -0.0000213900000000, 0.0000367200000000 ] - [ 0.0000183100000000, -0.0000065600000000, 0.0000154600000000 ] - [ -0.0010314700000000, -0.0000072900000000, 0.0000495800000000 ] - [ 0.0005528800000000, 0.0017541500000000, 0.0010893100000000 ] - [ 0.0006776900000000, -0.0020172600000000, 0.0012740000000000 ] - [ 0.0000736800000000, 0.0000315600000000, -0.0000009600000000 ] - [ 0.0005242500000000, -0.0015081700000000, -0.0010168300000000 ] - [ 0.0000541000000000, 0.0000631300000000, -0.0000242400000000 ] - [ -0.0000535000000000, 0.0000252500000000, 0.0000369600000000 ] - [ 0.0000182900000000, -0.0000391000000000, -0.0000488200000000 ] - [ -0.0000028200000000, 0.0000099100000000, 0.0000562800000000 ] - [ -0.0000005100000000, -0.0000018600000000, -0.0000191000000000 ] - [ 0.0286675500000000, -0.0002790500000000, -0.0000563800000000 ] - [ 0.0008068600000000, 0.0057681200000000, 0.0024845700000000 ] - [ -0.0001352600000000, 0.0001411800000000, 0.0001248400000000 ] - [ -0.0001263700000000, -0.0000724800000000, -0.0001229800000000 ] - [ 0.0000024700000000, 0.0000174200000000, -0.0000415200000000 ] - [ -0.0000127100000000, 0.0000090900000000, -0.0000884400000000 ] - [ -0.0000626500000000, 0.0001612500000000, -0.0002135300000000 ] - [ -0.0000576800000000, -0.0000403700000000, -0.0001237600000000 ] - [ 0.0000228200000000, -0.0000142600000000, -0.0000414700000000 ] - [ -0.0000130400000000, 0.0000085500000000, -0.0001580000000000 ] - [ -0.0000653500000000, 0.0001634100000000, 0.0001328000000000 ] - [ 0.0040759000000000, 0.0004056000000000, -0.0001211500000000 ] - [ -0.0001442600000000, 0.0000319900000000, -0.0000389100000000 ] - [ 0.0007828500000000, 0.0057969100000000, -0.0027549700000000 ] - [ -0.0001345200000000, 0.0001408900000000, -0.0002081500000000 ] - [ 0.0000238400000000, 0.0000928300000000, -0.0001227700000000 ] - [ 0.0016859400000000, 0.0000700900000000, -0.0001266500000000 ] - [ 0.0018223300000000, -0.0001315900000000, 0.0001458200000000 ] - [ 0.0027675200000000, -0.0016694900000000, -0.0025450900000000 ] - [ 0.0026029300000000, -0.0016918600000000, 0.0023543400000000 ] - [ 0.0002975100000000, 0.0001345500000000, 0.0000680100000000 ] - [ -0.0003123600000000, -0.0001159900000000, -0.0002411800000000 ] - [ 0.0001219100000000, 0.0001224300000000, -0.0001973400000000 ] - [ -0.0000122900000000, -0.0000951000000000, 0.0002206400000000 ] - [ 0.0000294800000000, -0.0000352500000000, 0.0000905500000000 ] - [ -0.0000770200000000, -0.0000530200000000, -0.0000478900000000 ] - [ 0.0025721600000000, 0.0001127900000000, 0.0021345100000000 ] - [ 0.0023258700000000, -0.0000907600000000, -0.0018250000000000 ] - [ -0.0000716600000000, 0.0001137600000000, 0.0000096400000000 ] - [ 0.0000619400000000, -0.0001034200000000, 0.0000137100000000 ] - [ -0.0000515300000000, -0.0000013200000000, 0.0000219500000000 ] - [ 0.0000532000000000, -0.0000191300000000, 0.0000216600000000 ] - [ -0.0000027000000000, 0.0000489700000000, -0.0000294500000000 ] - [ -0.0000112500000000, -0.0001162200000000, 0.0000087200000000 ] - [ 0.0000764900000000, 0.0001095200000000, 0.0000167000000000 ] - [ -0.0000568800000000, -0.0001077000000000, 0.0000069500000000 ] - [ -0.0000972600000000, 0.0001425200000000, -0.0000500200000000 ] - [ -0.0002034700000000, 0.0001252800000000, 0.0000884500000000 ] - [ -0.0000447700000000, 0.0000918200000000, 0.0000142000000000 ] - [ 0.0000428800000000, -0.0001064300000000, 0.0000172600000000 ] - [ -0.0000620100000000, 0.0001015100000000, 0.0000135100000000 ] - [ 0.0000717600000000, -0.0001165400000000, 0.0000095200000000 ] - [ -0.0000591200000000, 0.0000164300000000, 0.0000114000000000 ] - [ 0.0000458300000000, -0.0000009000000000, 0.0000325900000000 ] - [ 0.0000765100000000, 0.0000817500000000, 0.0000236200000000 ] - [ -0.0000903500000000, -0.0001500000000000, 0.0000623900000000 ] - [ -0.0005421900000000, -0.0002139500000000, 0.0005562600000000 ] - [ -0.0006709100000000, -0.0004285300000000, -0.0005304400000000 ] - [ 0.0003096600000000, 0.0000631900000000, 0.0000869200000000 ] - [ 0.0002051500000000, 0.0000452500000000, -0.0000430300000000 ] - [ -0.0000309000000000, 0.0001058900000000, 0.0000326500000000 ] - [ 0.0000555600000000, -0.0000924300000000, -0.0000010200000000 ] - [ -0.0026092300000000, 0.0001586300000000, 0.0000551000000000 ] - [ -0.0024800000000000, -0.0000514300000000, -0.0000221200000000 ] - [ 0.0003715800000000, -0.0008728700000000, 0.0004576200000000 ] - [ 0.0004860900000000, -0.0008960100000000, -0.0004222000000000 ] - [ -0.0002244500000000, 0.0000839300000000, 0.0002735400000000 ] - [ 0.0002123300000000, -0.0000628100000000, -0.0000333300000000 ] - [ 0.0000746600000000, 0.0000699700000000, 0.0000219400000000 ] - [ -0.0000603300000000, -0.0001486600000000, 0.0000002900000000 ] - [ 0.0000717200000000, 0.0000112900000000, -0.0000015500000000 ] - [ -0.0000340400000000, -0.0000059100000000, 0.0000443000000000 ] - [ 0.0000664600000000, 0.0001024500000000, -0.0001031400000000 ] - [ 0.0001598200000000, -0.0000958100000000, 0.0001390400000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021904700000000, 0.0020539000000000, 0.0020805500000000 ] - [ -0.0032138400000000, -0.0124971800000000, 0.0000276300000000 ] - [ -0.0014653300000000, 0.0013607100000000, -0.0016563400000000 ] - [ 0.0000020400000000, -0.0007953900000000, -0.0000162900000000 ] - [ 0.0000428900000000, -0.0002137400000000, 0.0000387000000000 ] - [ 0.0000065700000000, 0.0000045100000000, -0.0001135300000000 ] - [ 0.0000247900000000, -0.0000566500000000, 0.0000569400000000 ] - [ -0.0000014300000000, -0.0000010800000000, -0.0000472200000000 ] - [ 0.0000005900000000, 0.0000017400000000, 0.0000606500000000 ] - [ 0.0000028300000000, 0.0000120300000000, -0.0000022400000000 ] - [ 0.0000061800000000, 0.0000000000000000, 0.0000453700000000 ] - [ 0.0000184500000000, 0.0000425000000000, -0.0000245900000000 ] - [ -0.0000195200000000, 0.0000258300000000, 0.0000364700000000 ] - [ 0.0000389200000000, 0.0000058900000000, -0.0000663200000000 ] - [ -0.0000085900000000, 0.0000948100000000, 0.0000580300000000 ] - [ 0.0019315200000000, 0.0017591900000000, -0.0018990300000000 ] - [ 0.0000002900000000, 0.0000017700000000, 0.0000122100000000 ] - [ -0.0000038200000000, -0.0000121200000000, -0.0000018000000000 ] - [ 0.0000060500000000, -0.0000003500000000, 0.0000681300000000 ] - [ -0.0000195000000000, -0.0000260900000000, -0.0000253300000000 ] - [ 0.0000208400000000, -0.0000388300000000, 0.0000362600000000 ] - [ 0.0000393500000000, 0.0000044300000000, 0.0000617800000000 ] - [ 0.0000234700000000, -0.0011763200000000, 0.0000469000000000 ] - [ 0.0019524100000000, 0.0017646800000000, 0.0018702800000000 ] - [ -0.0021663900000000, 0.0020460100000000, -0.0019835000000000 ] - [ 0.0000311900000000, 0.0004686400000000, -0.0000019400000000 ] - [ -0.0014503600000000, 0.0013575300000000, 0.0017527700000000 ] - [ 0.0000540600000000, 0.0002099400000000, -0.0000251400000000 ] - [ -0.0000473100000000, 0.0002882600000000, 0.0000364600000000 ] - [ 0.0000062300000000, 0.0000054300000000, 0.0001105900000000 ] - [ -0.0000276900000000, 0.0000529500000000, 0.0000560100000000 ] - [ -0.0000016000000000, -0.0000016000000000, -0.0000026100000000 ] - [ -0.0001277500000000, -0.0054211600000000, -0.0000390700000000 ] - [ 0.0051234000000000, 0.0032043300000000, 0.0059754800000000 ] - [ -0.0000373400000000, -0.0000164700000000, 0.0007802700000000 ] - [ -0.0001822100000000, -0.0002821300000000, -0.0001228500000000 ] - [ -0.0000238400000000, 0.0000681100000000, -0.0000418000000000 ] - [ -0.0000294400000000, 0.0000021300000000, -0.0000381100000000 ] - [ -0.0003240700000000, -0.0000580100000000, 0.0004054400000000 ] - [ 0.0001265400000000, 0.0011005900000000, -0.0001147600000000 ] - [ 0.0000255800000000, -0.0000609900000000, -0.0000417700000000 ] - [ -0.0000292600000000, 0.0000018900000000, -0.0002087500000000 ] - [ -0.0003207000000000, -0.0000489900000000, -0.0004865300000000 ] - [ -0.0000619600000000, -0.0002049800000000, -0.0001402900000000 ] - [ -0.0005516800000000, 0.0104747300000000, -0.0000416100000000 ] - [ 0.0051894400000000, 0.0031926700000000, -0.0062796800000000 ] - [ -0.0000388200000000, -0.0000196200000000, -0.0008649800000000 ] - [ 0.0001945800000000, 0.0002989600000000, -0.0001236600000000 ] - [ -0.0014456800000000, -0.0066272000000000, -0.0017293600000000 ] - [ -0.0013273900000000, -0.0067254000000000, 0.0017655500000000 ] - [ -0.0000515400000000, 0.0027907900000000, -0.0001321200000000 ] - [ 0.0000635800000000, 0.0027644100000000, 0.0001883200000000 ] - [ -0.0001341100000000, 0.0000034700000000, -0.0007250100000000 ] - [ -0.0004413600000000, -0.0000679600000000, -0.0010929100000000 ] - [ 0.0001122200000000, 0.0004509400000000, -0.0001241700000000 ] - [ -0.0000219500000000, 0.0002352400000000, 0.0001454200000000 ] - [ 0.0000118100000000, -0.0000730100000000, 0.0002334400000000 ] - [ -0.0000940900000000, -0.0000914700000000, -0.0001903200000000 ] - [ -0.0000052300000000, 0.0031218100000000, 0.0001612900000000 ] - [ 0.0000929100000000, 0.0029244200000000, -0.0001424500000000 ] - [ -0.0000801200000000, 0.0001311400000000, 0.0000059000000000 ] - [ 0.0000539000000000, -0.0000862900000000, 0.0000171000000000 ] - [ -0.0000460300000000, -0.0000190900000000, 0.0000265500000000 ] - [ 0.0000586100000000, -0.0000374400000000, 0.0000166200000000 ] - [ 0.0000444400000000, 0.0001065600000000, -0.0001431900000000 ] - [ -0.0000327700000000, -0.0000979500000000, -0.0000262600000000 ] - [ 0.0000976400000000, -0.0001029400000000, -0.0000142800000000 ] - [ -0.0000390200000000, -0.0003223800000000, 0.0000345400000000 ] - [ 0.0000727900000000, 0.0000489400000000, 0.0001719500000000 ] - [ -0.0000306100000000, 0.0000370000000000, -0.0001289200000000 ] - [ -0.0000575600000000, 0.0000689000000000, -0.0000091700000000 ] - [ 0.0000297600000000, -0.0001294800000000, 0.0000408800000000 ] - [ -0.0000446700000000, 0.0000805000000000, 0.0000233100000000 ] - [ 0.0000897100000000, -0.0001375000000000, -0.0000007600000000 ] - [ -0.0000616300000000, 0.0000402000000000, 0.0000162700000000 ] - [ 0.0000430000000000, 0.0000226200000000, 0.0000278300000000 ] - [ 0.0000543400000000, 0.0000990700000000, 0.0000592500000000 ] - [ -0.0000428100000000, -0.0000936000000000, 0.0001746400000000 ] - [ 0.0000991900000000, 0.0003283600000000, 0.0000292300000000 ] - [ -0.0000295100000000, 0.0001173300000000, 0.0000005000000000 ] - [ 0.0002929200000000, -0.0005546600000000, -0.0009095700000000 ] - [ 0.0001851800000000, -0.0005756600000000, 0.0009450500000000 ] - [ -0.0000292700000000, 0.0001277400000000, 0.0000377300000000 ] - [ 0.0000567900000000, -0.0000707000000000, -0.0000057900000000 ] - [ 0.0002080200000000, 0.0008528300000000, 0.0001828600000000 ] - [ 0.0003440300000000, 0.0006084000000000, -0.0001639000000000 ] - [ 0.0000456900000000, -0.0020406600000000, 0.0000705400000000 ] - [ 0.0001443200000000, -0.0020504400000000, -0.0000217900000000 ] - [ -0.0003584600000000, 0.0001345500000000, 0.0011330200000000 ] - [ -0.0002236900000000, -0.0001915600000000, 0.0007573000000000 ] - [ 0.0000173500000000, -0.0002385400000000, 0.0001588600000000 ] - [ -0.0001180200000000, -0.0004575200000000, -0.0001356800000000 ] - [ 0.0000993900000000, 0.0000829100000000, -0.0001506900000000 ] - [ -0.0000059800000000, 0.0000659900000000, 0.0001932700000000 ] - [ -0.0001021900000000, -0.0016130700000000, 0.0001249800000000 ] - [ -0.0000192000000000, -0.0018120700000000, -0.0001030400000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014055800000000, 0.0022075100000000, -0.0001110100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0342782300000000 ] - [ 0.0010507900000000, -0.0017019500000000, 0.0003871400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037420100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005229600000000 ] - [ 0.0000170500000000, -0.0000640300000000, 0.0002061400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002908800000000 ] - [ 0.0000026000000000, -0.0000030700000000, 0.0002408900000000 ] - [ 0.0000019500000000, 0.0000045900000000, 0.0002930300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001751600000000 ] - [ -0.0000077500000000, -0.0000069800000000, 0.0002762800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001835600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002317900000000 ] - [ -0.0000481800000000, -0.0001116200000000, 0.0002061800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002056100000000 ] - [ -0.0013345600000000, -0.0021139600000000, -0.0000379600000000 ] - [ -0.0000019500000000, -0.0000045900000000, 0.0002930300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001810000000000 ] - [ 0.0000077500000000, 0.0000069800000000, 0.0002762800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002980600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003566400000000 ] - [ 0.0000481800000000, 0.0001116200000000, 0.0002061800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053902300000000 ] - [ 0.0013345600000000, 0.0021139600000000, -0.0000379600000000 ] - [ 0.0014055800000000, -0.0022075100000000, -0.0001110100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003240900000000 ] - [ -0.0010507900000000, 0.0017019500000000, 0.0003871400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000400800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000478500000000 ] - [ -0.0000170500000000, 0.0000640300000000, 0.0002061400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002654000000000 ] - [ -0.0000026000000000, 0.0000030700000000, 0.0002408900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0147690200000000 ] - [ 0.0025898600000000, 0.0059607800000000, 0.0000332800000000 ] - [ 0.0001232700000000, 0.0001671900000000, 0.0010105400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011464900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009689000000000 ] - [ -0.0000396700000000, 0.0000326500000000, 0.0010288900000000 ] - [ -0.0003562100000000, 0.0006448000000000, 0.0011972600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015541100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010312300000000 ] - [ 0.0000396700000000, -0.0000326500000000, 0.0010288900000000 ] - [ 0.0003562100000000, -0.0006448000000000, 0.0011972600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030984400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017628700000000 ] - [ -0.0025898600000000, -0.0059607800000000, 0.0000332800000000 ] - [ -0.0001232700000000, -0.0001671900000000, 0.0010105400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009683200000000 ] - [ -0.0001355200000000, -0.0000794900000000, 0.0025696600000000 ] - [ 0.0001355200000000, 0.0000794900000000, 0.0025696600000000 ] - [ -0.0012792600000000, 0.0016645800000000, 0.0067290900000000 ] - [ 0.0012792600000000, -0.0016645800000000, 0.0067290900000000 ] - [ -0.0005799900000000, -0.0003798200000000, -0.0003830500000000 ] - [ 0.0000821100000000, -0.0002710000000000, -0.0003797100000000 ] - [ 0.0002056400000000, 0.0001509900000000, -0.0005951700000000 ] - [ -0.0002056400000000, -0.0001509900000000, -0.0005951700000000 ] - [ 0.0001578600000000, 0.0000765800000000, -0.0003548100000000 ] - [ -0.0001578600000000, -0.0000765800000000, -0.0003548100000000 ] - [ 0.0009466900000000, 0.0002158000000000, 0.0068795000000000 ] - [ -0.0009466900000000, -0.0002158000000000, 0.0068795000000000 ] - [ -0.0002296600000000, 0.0002524200000000, -0.0004417700000000 ] - [ 0.0002296600000000, -0.0002524200000000, -0.0004417700000000 ] - [ -0.0001573700000000, 0.0000518700000000, -0.0003526500000000 ] - [ 0.0001573700000000, -0.0000518700000000, -0.0003526500000000 ] - [ 0.0000577300000000, -0.0000133400000000, -0.0007714000000000 ] - [ -0.0000532100000000, -0.0002093900000000, -0.0006252800000000 ] - [ -0.0000523200000000, -0.0001701700000000, -0.0000060800000000 ] - [ 0.0000523200000000, 0.0001701700000000, -0.0000060800000000 ] - [ 0.0000981800000000, 0.0004238200000000, -0.0002372300000000 ] - [ -0.0000981800000000, -0.0004238200000000, -0.0002372300000000 ] - [ -0.0000353900000000, 0.0000844200000000, -0.0006665000000000 ] - [ 0.0000353900000000, -0.0000844200000000, -0.0006665000000000 ] - [ -0.0002418500000000, 0.0002632700000000, -0.0004463600000000 ] - [ 0.0002418500000000, -0.0002632700000000, -0.0004463600000000 ] - [ -0.0001639100000000, 0.0000462600000000, -0.0004040500000000 ] - [ 0.0001639100000000, -0.0000462600000000, -0.0004040500000000 ] - [ 0.0000532100000000, 0.0002093900000000, -0.0006252800000000 ] - [ -0.0000577300000000, 0.0000133400000000, -0.0007714000000000 ] - [ 0.0001868500000000, 0.0004991700000000, -0.0006997600000000 ] - [ -0.0001868500000000, -0.0004991700000000, -0.0006997600000000 ] - [ 0.0003179100000000, -0.0011078700000000, -0.0009705200000000 ] - [ -0.0003179100000000, 0.0011078700000000, -0.0009705200000000 ] - [ -0.0000433500000000, 0.0000865900000000, -0.0007105900000000 ] - [ 0.0000433500000000, -0.0000865900000000, -0.0007105900000000 ] - [ 0.0001539600000000, -0.0002428600000000, 0.0027011600000000 ] - [ -0.0001539600000000, 0.0002428600000000, 0.0027011600000000 ] - [ 0.0003493600000000, -0.0008234200000000, 0.0007522100000000 ] - [ -0.0003493600000000, 0.0008234200000000, 0.0007522100000000 ] - [ -0.0000821100000000, 0.0002710000000000, -0.0003797100000000 ] - [ 0.0005799900000000, 0.0003798200000000, -0.0003830500000000 ] - [ 0.0002518800000000, 0.0003165000000000, -0.0003697400000000 ] - [ -0.0002518800000000, -0.0003165000000000, -0.0003697400000000 ] - [ 0.0001643600000000, 0.0000207300000000, -0.0003605600000000 ] - [ -0.0001643600000000, -0.0000207300000000, -0.0003605600000000 ] - [ -0.0002972200000000, 0.0000981600000000, 0.0014305200000000 ] - [ 0.0002972200000000, -0.0000981600000000, 0.0014305200000000 ]- atom: 2 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013975100000000, -0.0021992200000000, 0.0001762500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0343294800000000 ] - [ -0.0010595000000000, 0.0017110500000000, -0.0002732000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038503000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004443300000000 ] - [ -0.0000178500000000, 0.0000642900000000, -0.0002076900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001804300000000 ] - [ -0.0000025300000000, 0.0000037000000000, -0.0002892500000000 ] - [ -0.0000020600000000, -0.0000046400000000, -0.0002177300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001784400000000 ] - [ 0.0000077800000000, 0.0000071300000000, -0.0001648200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002319100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001585200000000 ] - [ 0.0000469900000000, 0.0001117800000000, -0.0002076100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003143800000000 ] - [ 0.0013260700000000, 0.0021050200000000, -0.0000181700000000 ] - [ 0.0000020600000000, 0.0000046400000000, -0.0002177300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001838100000000 ] - [ -0.0000077800000000, -0.0000071300000000, -0.0001648200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003468600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002849500000000 ] - [ -0.0000469900000000, -0.0001117800000000, -0.0002076100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051887400000000 ] - [ -0.0013260700000000, -0.0021050200000000, -0.0000181700000000 ] - [ -0.0013975100000000, 0.0021992200000000, 0.0001762500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003208300000000 ] - [ 0.0010595000000000, -0.0017110500000000, -0.0002732000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000054700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000291300000000 ] - [ 0.0000178500000000, -0.0000642900000000, -0.0002076900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001557200000000 ] - [ 0.0000025300000000, -0.0000037000000000, -0.0002892500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0146794800000000 ] - [ -0.0026113000000000, -0.0059845800000000, -0.0002585200000000 ] - [ -0.0001286100000000, -0.0001674400000000, -0.0010944200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013933000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010517600000000 ] - [ 0.0000393000000000, -0.0000320300000000, -0.0012741500000000 ] - [ 0.0003489300000000, -0.0006468700000000, -0.0012751500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012970400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011138000000000 ] - [ -0.0000393000000000, 0.0000320300000000, -0.0012741500000000 ] - [ -0.0003489300000000, 0.0006468700000000, -0.0012751500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033686600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016764600000000 ] - [ 0.0026113000000000, 0.0059845800000000, -0.0002585200000000 ] - [ 0.0001286100000000, 0.0001674400000000, -0.0010944200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012129800000000 ] - [ -0.0000013800000000, 0.0002787500000000, -0.0025488300000000 ] - [ 0.0000013800000000, -0.0002787500000000, -0.0025488300000000 ] - [ 0.0013973000000000, -0.0016395100000000, -0.0068674400000000 ] - [ -0.0013973000000000, 0.0016395100000000, -0.0068674400000000 ] - [ 0.0006765300000000, 0.0005853500000000, 0.0004165400000000 ] - [ -0.0001701200000000, 0.0000696600000000, 0.0004077200000000 ] - [ -0.0000689400000000, 0.0000673500000000, 0.0006177900000000 ] - [ 0.0000689400000000, -0.0000673500000000, 0.0006177900000000 ] - [ -0.0000513200000000, -0.0000588400000000, 0.0003955000000000 ] - [ 0.0000513200000000, 0.0000588400000000, 0.0003955000000000 ] - [ -0.0008065300000000, -0.0000116800000000, -0.0066780500000000 ] - [ 0.0008065300000000, 0.0000116800000000, -0.0066780500000000 ] - [ 0.0000950500000000, -0.0000352200000000, 0.0004637300000000 ] - [ -0.0000950500000000, 0.0000352200000000, 0.0004637300000000 ] - [ 0.0000518100000000, -0.0000340500000000, 0.0003946200000000 ] - [ -0.0000518100000000, 0.0000340500000000, 0.0003946200000000 ] - [ 0.0000317900000000, 0.0002134900000000, 0.0008019200000000 ] - [ -0.0000360900000000, 0.0000102700000000, 0.0006580600000000 ] - [ 0.0001871700000000, 0.0003866300000000, 0.0000292600000000 ] - [ -0.0001871700000000, -0.0003866300000000, 0.0000292600000000 ] - [ 0.0000057000000000, -0.0004086200000000, 0.0002797100000000 ] - [ -0.0000057000000000, 0.0004086200000000, 0.0002797100000000 ] - [ -0.0000538300000000, 0.0001148900000000, 0.0006973300000000 ] - [ 0.0000538300000000, -0.0001148900000000, 0.0006973300000000 ] - [ 0.0001069000000000, -0.0000450500000000, 0.0004677900000000 ] - [ -0.0001069000000000, 0.0000450500000000, 0.0004677900000000 ] - [ 0.0000581000000000, -0.0000288900000000, 0.0004464900000000 ] - [ -0.0000581000000000, 0.0000288900000000, 0.0004464900000000 ] - [ 0.0000360900000000, -0.0000102700000000, 0.0006580600000000 ] - [ -0.0000317900000000, -0.0002134900000000, 0.0008019200000000 ] - [ -0.0000632800000000, -0.0002851200000000, 0.0007258500000000 ] - [ 0.0000632800000000, 0.0002851200000000, 0.0007258500000000 ] - [ -0.0002073000000000, 0.0011134100000000, 0.0010007600000000 ] - [ 0.0002073000000000, -0.0011134100000000, 0.0010007600000000 ] - [ -0.0000447500000000, 0.0001127700000000, 0.0007420700000000 ] - [ 0.0000447500000000, -0.0001127700000000, 0.0007420700000000 ] - [ -0.0002928300000000, 0.0004579000000000, -0.0026812500000000 ] - [ 0.0002928300000000, -0.0004579000000000, -0.0026812500000000 ] - [ -0.0004632600000000, 0.0008447700000000, -0.0007183300000000 ] - [ 0.0004632600000000, -0.0008447700000000, -0.0007183300000000 ] - [ 0.0001701200000000, -0.0000696600000000, 0.0004077200000000 ] - [ -0.0006765300000000, -0.0005853500000000, 0.0004165400000000 ] - [ -0.0001172100000000, -0.0000981900000000, 0.0003905400000000 ] - [ 0.0001172100000000, 0.0000981900000000, 0.0003905400000000 ] - [ -0.0000581500000000, -0.0000036000000000, 0.0004022200000000 ] - [ 0.0000581500000000, 0.0000036000000000, 0.0004022200000000 ] - [ 0.0002045600000000, 0.0001012000000000, -0.0013879200000000 ] - [ -0.0002045600000000, -0.0001012000000000, -0.0013879200000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008548200000000, -0.0000866500000000, 0.0000275200000000 ] - [ 0.0005233300000000, -0.0014612100000000, 0.0010584700000000 ] - [ -0.0332046000000000, -0.0034406800000000, -0.0001380800000000 ] - [ 0.0005843200000000, -0.0017788900000000, -0.0010473900000000 ] - [ 0.0004923900000000, 0.0015581200000000, 0.0011044200000000 ] - [ -0.0010312200000000, -0.0000238200000000, 0.0000094400000000 ] - [ 0.0000092200000000, 0.0000761000000000, 0.0000878100000000 ] - [ -0.0001264700000000, -0.0000068800000000, -0.0000248700000000 ] - [ -0.0000025400000000, 0.0000052100000000, 0.0000349000000000 ] - [ 0.0000012000000000, 0.0000060500000000, -0.0000101200000000 ] - [ 0.0000013400000000, 0.0000026100000000, 0.0000565400000000 ] - [ -0.0000011900000000, 0.0000006100000000, -0.0000089500000000 ] - [ 0.0000014200000000, 0.0000004900000000, 0.0000503800000000 ] - [ -0.0000022700000000, 0.0000275100000000, -0.0000021100000000 ] - [ 0.0000089500000000, -0.0000433600000000, 0.0001146600000000 ] - [ -0.0000014900000000, 0.0001467100000000, -0.0000243100000000 ] - [ 0.0001046100000000, 0.0000029400000000, 0.0000352900000000 ] - [ 0.0000011500000000, 0.0000059900000000, 0.0000067700000000 ] - [ 0.0000048100000000, -0.0000011800000000, 0.0000573600000000 ] - [ -0.0000014800000000, 0.0000003700000000, -0.0000404700000000 ] - [ 0.0000017500000000, -0.0000002700000000, 0.0000241100000000 ] - [ 0.0000159900000000, -0.0000249400000000, -0.0000023600000000 ] - [ 0.0000089300000000, -0.0000431300000000, -0.0000008500000000 ] - [ 0.0004478400000000, -0.0001793900000000, -0.0000248300000000 ] - [ 0.0000000600000000, 0.0001704400000000, 0.0000365700000000 ] - [ 0.0005300600000000, -0.0014547100000000, -0.0010525300000000 ] - [ 0.0000392300000000, 0.0001684300000000, 0.0000559700000000 ] - [ 0.0005936700000000, -0.0017701000000000, 0.0009916900000000 ] - [ 0.0004841400000000, 0.0015657800000000, -0.0010360700000000 ] - [ 0.0000217400000000, 0.0000080500000000, -0.0000015800000000 ] - [ 0.0000087700000000, 0.0000767000000000, 0.0000250100000000 ] - [ 0.0000024400000000, -0.0000040600000000, -0.0000248000000000 ] - [ 0.0009547800000000, 0.0060185200000000, -0.0025529400000000 ] - [ -0.0001106800000000, 0.0010553500000000, -0.0001207400000000 ] - [ -0.0001567400000000, 0.0000318500000000, -0.0000404500000000 ] - [ -0.0000297600000000, -0.0003826800000000, -0.0001654300000000 ] - [ -0.0000162000000000, -0.0000231800000000, -0.0000407000000000 ] - [ -0.0000306800000000, -0.0000049900000000, -0.0001232400000000 ] - [ -0.0001434100000000, -0.0001810400000000, -0.0000416200000000 ] - [ -0.0000484300000000, 0.0000955200000000, 0.0004292500000000 ] - [ -0.0000164300000000, -0.0000219400000000, -0.0000415100000000 ] - [ 0.0000005800000000, 0.0000047600000000, -0.0001223400000000 ] - [ 0.0000182000000000, 0.0001635700000000, -0.0000413300000000 ] - [ -0.0000466800000000, 0.0000970700000000, -0.0006763100000000 ] - [ 0.0009244900000000, 0.0060339300000000, 0.0024975100000000 ] - [ 0.0251003200000000, -0.0017282300000000, -0.0001031800000000 ] - [ 0.0046420200000000, 0.0000843700000000, -0.0000450100000000 ] - [ -0.0000283300000000, -0.0003812800000000, -0.0000796500000000 ] - [ 0.0000153000000000, 0.0000642300000000, 0.0000916100000000 ] - [ 0.0028459300000000, -0.0006527600000000, 0.0043627100000000 ] - [ -0.0014351400000000, -0.0003094600000000, -0.0003627100000000 ] - [ 0.0031003100000000, -0.0008945900000000, -0.0003059500000000 ] - [ 0.0000990200000000, 0.0000778500000000, 0.0000911500000000 ] - [ 0.0000085400000000, -0.0001210000000000, -0.0000618800000000 ] - [ 0.0002840600000000, 0.0001045900000000, -0.0000097800000000 ] - [ -0.0008494700000000, -0.0000590800000000, 0.0000058200000000 ] - [ 0.0003203500000000, 0.0002199900000000, -0.0008279800000000 ] - [ -0.0000326800000000, 0.0000638300000000, 0.0000342800000000 ] - [ -0.0005851200000000, -0.0002464400000000, 0.0006184800000000 ] - [ 0.0005397900000000, -0.0003188700000000, 0.0003922600000000 ] - [ -0.0000577200000000, 0.0001203900000000, 0.0000478600000000 ] - [ 0.0000690900000000, -0.0001164900000000, 0.0000103300000000 ] - [ -0.0000570900000000, 0.0000117800000000, 0.0000131800000000 ] - [ 0.0000550700000000, -0.0000043000000000, 0.0000200400000000 ] - [ 0.0000468000000000, 0.0001279400000000, -0.0000141600000000 ] - [ -0.0000399500000000, -0.0000703700000000, 0.0000469000000000 ] - [ 0.0001541000000000, 0.0001907700000000, -0.0000860000000000 ] - [ -0.0001218400000000, -0.0001814500000000, -0.0000716500000000 ] - [ 0.0000300900000000, -0.0001355900000000, 0.0000255900000000 ] - [ 0.0000285100000000, 0.0000817100000000, 0.0001784100000000 ] - [ -0.0000548600000000, 0.0000971800000000, 0.0000166500000000 ] - [ 0.0000513500000000, -0.0000994100000000, 0.0000594400000000 ] - [ -0.0000653700000000, 0.0001018400000000, 0.0000118700000000 ] - [ 0.0000759000000000, -0.0000966500000000, -0.0000250400000000 ] - [ -0.0000497800000000, 0.0000128100000000, 0.0000230200000000 ] - [ 0.0000478300000000, -0.0000061100000000, 0.0000300700000000 ] - [ 0.0000434300000000, 0.0000721900000000, 0.0000151800000000 ] - [ -0.0000441100000000, -0.0001261800000000, 0.0000153000000000 ] - [ 0.0000114900000000, 0.0000346400000000, 0.0000954800000000 ] - [ 0.0000194000000000, -0.0000275500000000, 0.0001089900000000 ] - [ 0.0001338300000000, 0.0000994800000000, -0.0001351800000000 ] - [ -0.0000743800000000, -0.0001524000000000, 0.0000182400000000 ] - [ -0.0000354300000000, 0.0000986000000000, -0.0000292600000000 ] - [ 0.0000323100000000, -0.0001016200000000, 0.0000136900000000 ] - [ 0.0024745300000000, -0.0004784800000000, -0.0041000900000000 ] - [ 0.0001453800000000, -0.0001545900000000, -0.0000694800000000 ] - [ 0.0030029400000000, -0.0008835800000000, 0.0003528600000000 ] - [ -0.0013194100000000, -0.0003399400000000, 0.0003918600000000 ] - [ -0.0040870100000000, 0.0000303400000000, -0.0015947300000000 ] - [ -0.0040799800000000, -0.0001687500000000, 0.0015501200000000 ] - [ -0.0007148400000000, 0.0001594000000000, 0.0000182500000000 ] - [ 0.0001494800000000, -0.0001126400000000, 0.0000303600000000 ] - [ 0.0000736700000000, 0.0000813700000000, 0.0000069600000000 ] - [ 0.0002143000000000, 0.0002037800000000, 0.0008727500000000 ] - [ 0.0004544300000000, -0.0001202200000000, -0.0003566200000000 ] - [ -0.0004974000000000, -0.0004406300000000, -0.0005890900000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001521200000000, -0.0010165800000000, 0.0000282200000000 ] - [ -0.0014985800000000, 0.0013533500000000, -0.0016994700000000 ] - [ -0.0034414400000000, -0.0265271800000000, 0.0000055900000000 ] - [ -0.0019613800000000, 0.0019992700000000, 0.0019629200000000 ] - [ 0.0017766300000000, 0.0016463300000000, 0.0019043400000000 ] - [ 0.0000066500000000, -0.0011773100000000, 0.0000070700000000 ] - [ 0.0000422200000000, -0.0000056900000000, 0.0001197000000000 ] - [ 0.0000038300000000, -0.0000261000000000, -0.0000242500000000 ] - [ 0.0000045900000000, 0.0000258500000000, 0.0000356600000000 ] - [ -0.0000037900000000, -0.0000013000000000, -0.0000086300000000 ] - [ 0.0000031500000000, 0.0000059400000000, 0.0000575000000000 ] - [ -0.0000060200000000, -0.0000020100000000, 0.0000068600000000 ] - [ 0.0000070100000000, -0.0000014700000000, 0.0000637800000000 ] - [ -0.0000097800000000, 0.0000517000000000, -0.0000018800000000 ] - [ -0.0000773200000000, -0.0000066400000000, 0.0001857900000000 ] - [ -0.0001558000000000, 0.0004360400000000, -0.0000236000000000 ] - [ -0.0000064500000000, -0.0000252100000000, 0.0000380400000000 ] - [ -0.0000039000000000, -0.0000011100000000, 0.0000059200000000 ] - [ -0.0000007900000000, -0.0000120800000000, 0.0000585000000000 ] - [ -0.0000063400000000, -0.0000021700000000, -0.0000562600000000 ] - [ 0.0000073100000000, -0.0000020200000000, 0.0000121600000000 ] - [ 0.0000196900000000, -0.0000576900000000, -0.0000023700000000 ] - [ -0.0000765400000000, -0.0000064000000000, -0.0000705500000000 ] - [ 0.0001815200000000, -0.0001834400000000, -0.0000256200000000 ] - [ 0.0001619800000000, 0.0001814600000000, 0.0000376500000000 ] - [ -0.0015116400000000, 0.0013622900000000, 0.0017130600000000 ] - [ 0.0001686600000000, 0.0006152400000000, 0.0000560900000000 ] - [ -0.0019827200000000, 0.0020120500000000, -0.0020344800000000 ] - [ 0.0017956800000000, 0.0016556900000000, -0.0018478700000000 ] - [ 0.0000148500000000, 0.0000939900000000, -0.0000020700000000 ] - [ 0.0000427400000000, -0.0000066300000000, -0.0000047500000000 ] - [ -0.0000078100000000, 0.0000172300000000, -0.0000247600000000 ] - [ 0.0064291100000000, 0.0038863000000000, -0.0069492400000000 ] - [ -0.0019513600000000, 0.0093519900000000, -0.0001232700000000 ] - [ -0.0000699800000000, 0.0013093400000000, -0.0000442600000000 ] - [ -0.0002701900000000, -0.0000179300000000, 0.0002080500000000 ] - [ 0.0000261800000000, -0.0000024500000000, -0.0000989200000000 ] - [ 0.0000101800000000, -0.0000396300000000, -0.0001212900000000 ] - [ -0.0001301200000000, -0.0003242200000000, -0.0000400100000000 ] - [ 0.0004169800000000, 0.0000458300000000, 0.0008169000000000 ] - [ 0.0000256400000000, -0.0000001700000000, 0.0000200800000000 ] - [ -0.0000187000000000, 0.0000477800000000, -0.0001205200000000 ] - [ 0.0000755900000000, 0.0004023000000000, -0.0000400100000000 ] - [ 0.0004149600000000, 0.0000476500000000, -0.0010605400000000 ] - [ 0.0064836000000000, 0.0039042700000000, 0.0069282300000000 ] - [ 0.0010916000000000, -0.0059840800000000, -0.0001281000000000 ] - [ -0.0001940700000000, 0.0002020200000000, -0.0000303000000000 ] - [ -0.0002757400000000, -0.0000252200000000, -0.0004507800000000 ] - [ -0.0002166700000000, -0.0018288700000000, -0.0001304700000000 ] - [ -0.0005459400000000, 0.0036766800000000, 0.0001777700000000 ] - [ -0.0006741300000000, 0.0007258400000000, 0.0003116700000000 ] - [ -0.0012304000000000, -0.0015238500000000, 0.0013073400000000 ] - [ 0.0000686300000000, -0.0005331500000000, 0.0001190900000000 ] - [ -0.0000215200000000, -0.0007320000000000, -0.0000881200000000 ] - [ 0.0002313900000000, -0.0005404100000000, -0.0008583400000000 ] - [ -0.0000447600000000, 0.0002943400000000, -0.0000121400000000 ] - [ 0.0000450200000000, 0.0000588900000000, 0.0000356800000000 ] - [ -0.0000587600000000, -0.0002173700000000, -0.0000011500000000 ] - [ -0.0000439700000000, 0.0001495300000000, 0.0001785000000000 ] - [ -0.0002288500000000, -0.0003372400000000, 0.0016751100000000 ] - [ -0.0000715400000000, 0.0001385400000000, -0.0000008600000000 ] - [ 0.0000685100000000, -0.0001432600000000, 0.0000002800000000 ] - [ -0.0000513900000000, -0.0000027500000000, 0.0000292400000000 ] - [ 0.0000501100000000, -0.0000023100000000, 0.0000218900000000 ] - [ 0.0000431000000000, 0.0001526600000000, 0.0000008400000000 ] - [ -0.0000436200000000, -0.0000454300000000, 0.0000293000000000 ] - [ 0.0001722700000000, 0.0002457100000000, -0.0001300500000000 ] - [ -0.0002973100000000, -0.0003189500000000, -0.0002417400000000 ] - [ 0.0000020300000000, -0.0002122000000000, 0.0000861200000000 ] - [ 0.0000443600000000, 0.0002403800000000, 0.0001118800000000 ] - [ 0.0000020200000000, 0.0000944300000000, 0.0001391700000000 ] - [ 0.0000493000000000, -0.0000974900000000, 0.0000535200000000 ] - [ -0.0000668100000000, 0.0000761000000000, 0.0000200900000000 ] - [ 0.0000625100000000, -0.0000785300000000, 0.0000214500000000 ] - [ -0.0000552700000000, 0.0000150100000000, 0.0000193900000000 ] - [ 0.0000540300000000, -0.0000210300000000, 0.0000124700000000 ] - [ 0.0000400900000000, 0.0000264900000000, 0.0000141100000000 ] - [ -0.0000469300000000, -0.0001715700000000, 0.0000137100000000 ] - [ -0.0001624700000000, -0.0001018400000000, 0.0002627500000000 ] - [ 0.0000374100000000, 0.0000269800000000, 0.0001514200000000 ] - [ 0.0001500400000000, 0.0002590300000000, -0.0000691000000000 ] - [ -0.0001027900000000, -0.0002288700000000, -0.0000430400000000 ] - [ -0.0000377400000000, 0.0000995900000000, -0.0000258100000000 ] - [ 0.0000884900000000, -0.0001048800000000, -0.0001099200000000 ] - [ -0.0006664200000000, 0.0038872000000000, -0.0001734000000000 ] - [ -0.0000849000000000, -0.0020434900000000, 0.0001554400000000 ] - [ -0.0013209800000000, -0.0010373600000000, -0.0012249600000000 ] - [ -0.0005692800000000, 0.0007141600000000, -0.0002738100000000 ] - [ 0.0001069200000000, 0.0025086000000000, 0.0002441100000000 ] - [ 0.0000293600000000, 0.0023104900000000, -0.0002182300000000 ] - [ 0.0000919500000000, 0.0005247000000000, 0.0000305400000000 ] - [ 0.0000983100000000, -0.0007588000000000, 0.0008892900000000 ] - [ 0.0000452800000000, -0.0002015000000000, 0.0000445000000000 ] - [ -0.0000622700000000, 0.0000396300000000, 0.0000005600000000 ] - [ -0.0003203000000000, -0.0001361500000000, -0.0016504600000000 ] - [ 0.0000461200000000, -0.0000448900000000, -0.0001439300000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0043389500000000 ] - [ 0.0010736200000000, -0.0017097000000000, 0.0003259000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0253198700000000 ] - [ -0.0011671000000000, 0.0021001600000000, -0.0004346600000000 ] - [ 0.0011069900000000, 0.0020308100000000, -0.0002180100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052476200000000 ] - [ -0.0000578400000000, 0.0001279300000000, 0.0003514200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002872800000000 ] - [ -0.0000038500000000, -0.0000110200000000, 0.0002192500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003209200000000 ] - [ 0.0000016100000000, 0.0000057800000000, 0.0003009900000000 ] - [ -0.0000018600000000, 0.0000054100000000, 0.0003509500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002081100000000 ] - [ -0.0000315500000000, 0.0000619200000000, 0.0003520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000414100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004155600000000 ] - [ 0.0000038500000000, 0.0000110200000000, 0.0002192500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003316600000000 ] - [ -0.0000016100000000, -0.0000057800000000, 0.0003009900000000 ] - [ 0.0000018600000000, -0.0000054100000000, 0.0003509500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002340300000000 ] - [ 0.0000315500000000, -0.0000619200000000, 0.0003520900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004534700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000039300000000 ] - [ -0.0010736200000000, 0.0017097000000000, 0.0003259000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004425300000000 ] - [ 0.0011671000000000, -0.0021001600000000, -0.0004346600000000 ] - [ -0.0011069900000000, -0.0020308100000000, -0.0002180100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002608400000000 ] - [ 0.0000578400000000, -0.0001279300000000, 0.0003514200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002431800000000 ] - [ -0.0029957500000000, -0.0067969600000000, 0.0000033500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024409900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015573100000000 ] - [ 0.0004339700000000, 0.0006597400000000, 0.0014173700000000 ] - [ 0.0000329200000000, -0.0000371100000000, 0.0012337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013246500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013910700000000 ] - [ 0.0001915400000000, 0.0002084400000000, 0.0013618900000000 ] - [ -0.0000329200000000, 0.0000371100000000, 0.0012337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012523100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011394000000000 ] - [ -0.0001915400000000, -0.0002084400000000, 0.0013618900000000 ] - [ 0.0029957500000000, 0.0067969600000000, 0.0000033500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0139834100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041114100000000 ] - [ -0.0004339700000000, -0.0006597400000000, 0.0014173700000000 ] - [ 0.0002195300000000, 0.0000223100000000, 0.0006873500000000 ] - [ 0.0002550200000000, -0.0010055800000000, 0.0070258600000000 ] - [ 0.0006800900000000, 0.0000942500000000, 0.0017484900000000 ] - [ -0.0003077300000000, 0.0006301500000000, 0.0037996300000000 ] - [ -0.0000153700000000, 0.0000721900000000, 0.0015648200000000 ] - [ 0.0000153700000000, -0.0000721900000000, 0.0015648200000000 ] - [ 0.0001981500000000, -0.0013189700000000, -0.0003396000000000 ] - [ -0.0003982600000000, -0.0016307200000000, -0.0009217500000000 ] - [ 0.0000765800000000, 0.0001947900000000, -0.0007154100000000 ] - [ -0.0000899000000000, 0.0000987000000000, 0.0000222800000000 ] - [ 0.0000638600000000, 0.0007565800000000, -0.0006273600000000 ] - [ 0.0004444300000000, 0.0009059500000000, -0.0008858400000000 ] - [ -0.0002769200000000, 0.0002820600000000, -0.0005741000000000 ] - [ 0.0002685300000000, -0.0003012000000000, -0.0005092700000000 ] - [ -0.0001839100000000, 0.0000589100000000, -0.0004661900000000 ] - [ 0.0001857000000000, -0.0000567200000000, -0.0004800700000000 ] - [ 0.0000414200000000, 0.0000844800000000, -0.0008722700000000 ] - [ -0.0000414200000000, -0.0000844800000000, -0.0008722700000000 ] - [ 0.0002316500000000, 0.0002097900000000, -0.0005110000000000 ] - [ -0.0002860300000000, -0.0003410200000000, -0.0005532500000000 ] - [ 0.0001724700000000, 0.0000648000000000, -0.0003677700000000 ] - [ -0.0001656200000000, 0.0000077400000000, -0.0006472400000000 ] - [ -0.0000023400000000, 0.0001317400000000, -0.0007941500000000 ] - [ 0.0000710000000000, -0.0000341500000000, -0.0009152500000000 ] - [ -0.0002685300000000, 0.0003012000000000, -0.0005092700000000 ] - [ 0.0002769200000000, -0.0002820600000000, -0.0005741000000000 ] - [ -0.0001857000000000, 0.0000567200000000, -0.0004800700000000 ] - [ 0.0001839100000000, -0.0000589100000000, -0.0004661900000000 ] - [ 0.0000340500000000, 0.0000810800000000, -0.0008155600000000 ] - [ -0.0000340500000000, -0.0000810800000000, -0.0008155600000000 ] - [ 0.0002860300000000, 0.0003410200000000, -0.0005532500000000 ] - [ -0.0002316500000000, -0.0002097900000000, -0.0005110000000000 ] - [ 0.0001656200000000, -0.0000077400000000, -0.0006472400000000 ] - [ -0.0001724700000000, -0.0000648000000000, -0.0003677700000000 ] - [ -0.0000710000000000, 0.0000341500000000, -0.0009152500000000 ] - [ 0.0000023400000000, -0.0001317400000000, -0.0007941500000000 ] - [ -0.0002550200000000, 0.0010055800000000, 0.0070258600000000 ] - [ -0.0002195300000000, -0.0000223100000000, 0.0006873500000000 ] - [ 0.0003077300000000, -0.0006301500000000, 0.0037996300000000 ] - [ -0.0006800900000000, -0.0000942500000000, 0.0017484900000000 ] - [ -0.0044338900000000, 0.0000407200000000, 0.0020725700000000 ] - [ 0.0044338900000000, -0.0000407200000000, 0.0020725700000000 ] - [ 0.0003982600000000, 0.0016307200000000, -0.0009217500000000 ] - [ -0.0001981500000000, 0.0013189700000000, -0.0003396000000000 ] - [ 0.0000899000000000, -0.0000987000000000, 0.0000222800000000 ] - [ -0.0000765800000000, -0.0001947900000000, -0.0007154100000000 ] - [ -0.0004444300000000, -0.0009059500000000, -0.0008858400000000 ] - [ -0.0000638600000000, -0.0007565800000000, -0.0006273600000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0041925300000000 ] - [ -0.0010647000000000, 0.0016996300000000, -0.0003331700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0251897400000000 ] - [ 0.0011737700000000, -0.0021084900000000, 0.0003967100000000 ] - [ -0.0011149200000000, -0.0020405300000000, 0.0003018400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053310800000000 ] - [ 0.0000573300000000, -0.0001283200000000, -0.0002401500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004208900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002146000000000 ] - [ 0.0000038900000000, 0.0000110100000000, -0.0002214000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002093400000000 ] - [ -0.0000013100000000, -0.0000055700000000, -0.0003496800000000 ] - [ 0.0000016600000000, -0.0000047300000000, -0.0002754300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002121300000000 ] - [ 0.0000305800000000, -0.0000616100000000, -0.0002398300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000079500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003427100000000 ] - [ -0.0000038900000000, -0.0000110100000000, -0.0002214000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002185800000000 ] - [ 0.0000013100000000, 0.0000055700000000, -0.0003496800000000 ] - [ -0.0000016600000000, 0.0000047300000000, -0.0002754300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002373300000000 ] - [ -0.0000305800000000, 0.0000616100000000, -0.0002398300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005052400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000777100000000 ] - [ 0.0010647000000000, -0.0016996300000000, -0.0003331700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005549000000000 ] - [ -0.0011737700000000, 0.0021084900000000, 0.0003967100000000 ] - [ 0.0011149200000000, 0.0020405300000000, 0.0003018400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002593300000000 ] - [ -0.0000573300000000, 0.0001283200000000, -0.0002401500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002919200000000 ] - [ 0.0029735200000000, 0.0067778500000000, -0.0001115000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022066700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014830100000000 ] - [ -0.0004306800000000, -0.0006589300000000, -0.0016645900000000 ] - [ -0.0000324900000000, 0.0000357300000000, -0.0013166800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015713700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014728900000000 ] - [ -0.0001877800000000, -0.0002080000000000, -0.0016087100000000 ] - [ 0.0000324900000000, -0.0000357300000000, -0.0013166800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014975900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012235300000000 ] - [ 0.0001877800000000, 0.0002080000000000, -0.0016087100000000 ] - [ -0.0029735200000000, -0.0067778500000000, -0.0001115000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137567400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041899300000000 ] - [ 0.0004306800000000, 0.0006589300000000, -0.0016645900000000 ] - [ -0.0003552400000000, 0.0001983600000000, -0.0006624300000000 ] - [ 0.0001180300000000, 0.0008289300000000, -0.0067863000000000 ] - [ -0.0007878500000000, -0.0000769700000000, -0.0017068600000000 ] - [ 0.0004104500000000, -0.0006434300000000, -0.0037538400000000 ] - [ 0.0001029900000000, 0.0001268500000000, -0.0015402700000000 ] - [ -0.0001029900000000, -0.0001268500000000, -0.0015402700000000 ] - [ -0.0000645300000000, 0.0015506600000000, 0.0003669400000000 ] - [ 0.0002624800000000, 0.0014092900000000, 0.0009422000000000 ] - [ 0.0000343400000000, -0.0001779400000000, 0.0007556200000000 ] - [ -0.0000146600000000, -0.0001157400000000, 0.0000190600000000 ] - [ -0.0001517000000000, -0.0005613200000000, 0.0006649700000000 ] - [ -0.0003486000000000, -0.0010947200000000, 0.0009174200000000 ] - [ 0.0001428700000000, -0.0000648600000000, 0.0005966000000000 ] - [ -0.0001334100000000, 0.0000827200000000, 0.0005312800000000 ] - [ 0.0000786400000000, -0.0000407500000000, 0.0005088900000000 ] - [ -0.0000803500000000, 0.0000393200000000, 0.0005224400000000 ] - [ 0.0000457300000000, 0.0001142700000000, 0.0009053800000000 ] - [ -0.0000457300000000, -0.0001142700000000, 0.0009053800000000 ] - [ -0.0000972500000000, 0.0000075900000000, 0.0005343700000000 ] - [ 0.0001512700000000, 0.0001238800000000, 0.0005759700000000 ] - [ -0.0000674700000000, -0.0000473200000000, 0.0004116200000000 ] - [ 0.0000612400000000, -0.0000250100000000, 0.0006885000000000 ] - [ -0.0000849200000000, 0.0000674200000000, 0.0008264100000000 ] - [ 0.0000164700000000, -0.0001639800000000, 0.0009463600000000 ] - [ 0.0001334100000000, -0.0000827200000000, 0.0005312800000000 ] - [ -0.0001428700000000, 0.0000648600000000, 0.0005966000000000 ] - [ 0.0000803500000000, -0.0000393200000000, 0.0005224400000000 ] - [ -0.0000786400000000, 0.0000407500000000, 0.0005088900000000 ] - [ 0.0000537000000000, 0.0001176300000000, 0.0008469900000000 ] - [ -0.0000537000000000, -0.0001176300000000, 0.0008469900000000 ] - [ -0.0001512700000000, -0.0001238800000000, 0.0005759700000000 ] - [ 0.0000972500000000, -0.0000075900000000, 0.0005343700000000 ] - [ -0.0000612400000000, 0.0000250100000000, 0.0006885000000000 ] - [ 0.0000674700000000, 0.0000473200000000, 0.0004116200000000 ] - [ -0.0000164700000000, 0.0001639800000000, 0.0009463600000000 ] - [ 0.0000849200000000, -0.0000674200000000, 0.0008264100000000 ] - [ -0.0001180300000000, -0.0008289300000000, -0.0067863000000000 ] - [ 0.0003552400000000, -0.0001983600000000, -0.0006624300000000 ] - [ -0.0004104500000000, 0.0006434300000000, -0.0037538400000000 ] - [ 0.0007878500000000, 0.0000769700000000, -0.0017068600000000 ] - [ 0.0044560200000000, 0.0001577600000000, -0.0021430000000000 ] - [ -0.0044560200000000, -0.0001577600000000, -0.0021430000000000 ] - [ -0.0002624800000000, -0.0014092900000000, 0.0009422000000000 ] - [ 0.0000645300000000, -0.0015506600000000, 0.0003669400000000 ] - [ 0.0000146600000000, 0.0001157400000000, 0.0000190600000000 ] - [ -0.0000343400000000, 0.0001779400000000, 0.0007556200000000 ] - [ 0.0003486000000000, 0.0010947200000000, 0.0009174200000000 ] - [ 0.0001517000000000, 0.0005613200000000, 0.0006649700000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000170800000000, -0.0000865300000000, 0.0000192300000000 ] - [ -0.0009149500000000, 0.0000040500000000, -0.0000076800000000 ] - [ 0.0005954000000000, -0.0019653400000000, -0.0011092700000000 ] - [ -0.0220464500000000, -0.0065073200000000, 0.0000689600000000 ] - [ 0.0086935100000000, 0.0001859700000000, 0.0000322800000000 ] - [ 0.0005630200000000, -0.0019390900000000, 0.0013239000000000 ] - [ 0.0004499400000000, -0.0001841300000000, 0.0000569900000000 ] - [ -0.0000134400000000, -0.0000123400000000, -0.0001018900000000 ] - [ -0.0000020900000000, 0.0000112000000000, 0.0001523500000000 ] - [ 0.0000009500000000, 0.0000204500000000, -0.0000017500000000 ] - [ 0.0000008400000000, -0.0000043100000000, 0.0000583800000000 ] - [ -0.0000005500000000, 0.0000033300000000, -0.0000242300000000 ] - [ 0.0000009300000000, 0.0000063400000000, 0.0000366600000000 ] - [ 0.0000022300000000, -0.0000009400000000, -0.0000045100000000 ] - [ 0.0000045300000000, 0.0000045700000000, 0.0000570400000000 ] - [ -0.0000132200000000, 0.0000913200000000, -0.0000820300000000 ] - [ -0.0000026400000000, 0.0000110900000000, -0.0000803900000000 ] - [ -0.0000307200000000, -0.0000172400000000, -0.0000011100000000 ] - [ 0.0000007000000000, -0.0000044700000000, 0.0000563500000000 ] - [ -0.0000125000000000, -0.0000054700000000, -0.0000242700000000 ] - [ 0.0000123700000000, -0.0000051600000000, 0.0000377800000000 ] - [ 0.0000022200000000, -0.0000005100000000, 0.0000004600000000 ] - [ -0.0001242300000000, -0.0000067600000000, 0.0000571800000000 ] - [ -0.0000135300000000, 0.0000909500000000, 0.0000339700000000 ] - [ 0.0000172700000000, -0.0000862800000000, 0.0000540900000000 ] - [ 0.0000556300000000, 0.0000560100000000, -0.0000013200000000 ] - [ 0.0005868600000000, -0.0019750900000000, 0.0012313600000000 ] - [ 0.0000627100000000, 0.0001660300000000, -0.0000246700000000 ] - [ -0.0000468200000000, 0.0001735900000000, 0.0000371200000000 ] - [ 0.0005547700000000, -0.0019492100000000, -0.0013368400000000 ] - [ 0.0000001700000000, 0.0001537500000000, 0.0000567700000000 ] - [ -0.0000140000000000, -0.0000122900000000, 0.0000525600000000 ] - [ 0.0057010900000000, -0.0007412800000000, -0.0000380500000000 ] - [ 0.0010542800000000, 0.0057627400000000, -0.0032527200000000 ] - [ 0.0013736800000000, 0.0063832100000000, 0.0023682400000000 ] - [ -0.0046608600000000, -0.0015005600000000, -0.0001041500000000 ] - [ -0.0000064300000000, 0.0000650200000000, -0.0000402600000000 ] - [ -0.0000054700000000, 0.0000197900000000, -0.0001439300000000 ] - [ -0.0000136100000000, 0.0000279400000000, -0.0000643400000000 ] - [ -0.0000215100000000, 0.0000112400000000, -0.0001221200000000 ] - [ 0.0002322000000000, -0.0000652200000000, -0.0000398500000000 ] - [ -0.0000055800000000, 0.0000193600000000, -0.0000992300000000 ] - [ -0.0000139300000000, 0.0000279700000000, -0.0000161400000000 ] - [ 0.0006181600000000, 0.0000464700000000, -0.0001219000000000 ] - [ -0.0004950700000000, 0.0001211900000000, -0.0000397300000000 ] - [ 0.0010255100000000, 0.0057984200000000, 0.0030252000000000 ] - [ 0.0013425200000000, 0.0063984300000000, -0.0024774000000000 ] - [ 0.0001042800000000, 0.0008631200000000, -0.0001224100000000 ] - [ 0.0003451600000000, 0.0000315100000000, 0.0000847200000000 ] - [ 0.0004827900000000, -0.0001869800000000, -0.0000641600000000 ] - [ -0.0024325700000000, -0.0014029200000000, -0.0035907400000000 ] - [ -0.0024275000000000, -0.0014114500000000, 0.0037003400000000 ] - [ 0.0028622300000000, 0.0000947900000000, 0.0006698900000000 ] - [ -0.0015697200000000, -0.0004253200000000, 0.0003479300000000 ] - [ 0.0038222300000000, -0.0012133400000000, -0.0010331400000000 ] - [ 0.0038517600000000, -0.0014005400000000, 0.0008837900000000 ] - [ -0.0006898800000000, -0.0006782700000000, 0.0005032600000000 ] - [ -0.0007961000000000, -0.0006989200000000, -0.0004578600000000 ] - [ -0.0000172700000000, 0.0001482900000000, -0.0012788000000000 ] - [ 0.0000718500000000, -0.0000502900000000, 0.0013087300000000 ] - [ -0.0000883900000000, 0.0001328100000000, 0.0000492800000000 ] - [ 0.0000462000000000, -0.0000850200000000, -0.0000279200000000 ] - [ -0.0000500400000000, -0.0000082200000000, 0.0000251700000000 ] - [ 0.0000547400000000, -0.0000264500000000, 0.0000174100000000 ] - [ 0.0000332400000000, 0.0000905000000000, 0.0000133800000000 ] - [ -0.0000362100000000, -0.0001012200000000, 0.0000169800000000 ] - [ 0.0000739600000000, 0.0001055700000000, 0.0000088800000000 ] - [ -0.0000607600000000, -0.0001121500000000, 0.0000133700000000 ] - [ 0.0000506100000000, 0.0000313300000000, 0.0000259200000000 ] - [ -0.0000546300000000, 0.0000132800000000, 0.0000168400000000 ] - [ -0.0000345100000000, 0.0000295300000000, 0.0000177400000000 ] - [ 0.0000524000000000, -0.0001688100000000, 0.0000120100000000 ] - [ -0.0000638500000000, 0.0000877200000000, -0.0000263400000000 ] - [ 0.0000708400000000, -0.0001305000000000, 0.0000477500000000 ] - [ -0.0000567300000000, 0.0000128300000000, 0.0000660300000000 ] - [ 0.0000483300000000, -0.0000049800000000, -0.0000234600000000 ] - [ 0.0000507400000000, 0.0000971500000000, 0.0000140000000000 ] - [ -0.0000535700000000, -0.0001079900000000, 0.0000170500000000 ] - [ -0.0000305300000000, 0.0000645300000000, 0.0000844000000000 ] - [ -0.0001652800000000, -0.0001531500000000, -0.0000621600000000 ] - [ 0.0000806600000000, 0.0000096200000000, 0.0000196100000000 ] - [ -0.0000243200000000, -0.0000078600000000, 0.0000229900000000 ] - [ 0.0003154100000000, 0.0001633300000000, 0.0005017600000000 ] - [ 0.0004000900000000, -0.0000352000000000, -0.0004715000000000 ] - [ -0.0011270900000000, 0.0002323000000000, -0.0001926800000000 ] - [ -0.0009937700000000, 0.0000117000000000, 0.0002157200000000 ] - [ 0.0002667100000000, -0.0008010200000000, 0.0002694500000000 ] - [ 0.0003744200000000, -0.0008217500000000, -0.0002274300000000 ] - [ -0.0014668700000000, -0.0002461200000000, -0.0003098100000000 ] - [ 0.0027830600000000, -0.0001266900000000, -0.0006358700000000 ] - [ 0.0001019800000000, 0.0000060200000000, -0.0000634000000000 ] - [ -0.0000381400000000, -0.0002144700000000, 0.0000858600000000 ] - [ 0.0007614400000000, -0.0000595300000000, -0.0004388300000000 ] - [ 0.0006566400000000, -0.0000768800000000, 0.0004774500000000 ] - [ -0.0000409600000000, 0.0000687600000000, 0.0000571400000000 ] - [ 0.0000459800000000, -0.0001295600000000, -0.0000254700000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000106400000000, 0.0000207800000000, 0.0001862800000000 ] - [ 0.0000484500000000, -0.0007951000000000, -0.0000066000000000 ] - [ -0.0017823300000000, 0.0020135100000000, 0.0021702800000000 ] - [ -0.0065078600000000, -0.0418816700000000, 0.0000142600000000 ] - [ -0.0001797400000000, -0.0020441000000000, 0.0000382100000000 ] - [ -0.0017598100000000, 0.0017685700000000, -0.0021198400000000 ] - [ 0.0001772600000000, -0.0001820200000000, 0.0000569500000000 ] - [ -0.0000956500000000, -0.0000076600000000, -0.0001776700000000 ] - [ 0.0000821700000000, 0.0000022100000000, 0.0002041000000000 ] - [ 0.0000111500000000, 0.0000427000000000, -0.0000021200000000 ] - [ 0.0000026500000000, -0.0000006800000000, 0.0000623000000000 ] - [ 0.0000031400000000, 0.0000039500000000, -0.0000245700000000 ] - [ -0.0000023600000000, 0.0000071600000000, 0.0000356900000000 ] - [ -0.0000005100000000, -0.0000011600000000, -0.0000058400000000 ] - [ 0.0000017500000000, 0.0000183600000000, 0.0000567400000000 ] - [ 0.0000080600000000, -0.0000066600000000, -0.0001774000000000 ] - [ 0.0000824400000000, 0.0000017300000000, -0.0001328500000000 ] - [ -0.0000079900000000, -0.0000256100000000, -0.0000012300000000 ] - [ 0.0000024600000000, -0.0000009000000000, 0.0000512800000000 ] - [ -0.0000056500000000, -0.0000104400000000, -0.0000246200000000 ] - [ 0.0000062400000000, -0.0000070700000000, 0.0000376300000000 ] - [ -0.0000004700000000, -0.0000008500000000, 0.0000014100000000 ] - [ 0.0000048400000000, -0.0000249600000000, 0.0000565000000000 ] - [ 0.0000082400000000, -0.0000082300000000, 0.0001293700000000 ] - [ -0.0000099700000000, 0.0000221200000000, -0.0001132200000000 ] - [ 0.0000644500000000, 0.0002099300000000, -0.0000011500000000 ] - [ -0.0017625900000000, 0.0020006500000000, -0.0020384100000000 ] - [ 0.0001658200000000, 0.0008112800000000, -0.0000243600000000 ] - [ -0.0001924600000000, 0.0014218500000000, 0.0000361900000000 ] - [ -0.0017436500000000, 0.0017553500000000, 0.0020990400000000 ] - [ -0.0001486100000000, 0.0004371500000000, 0.0000558900000000 ] - [ -0.0000953700000000, -0.0000073500000000, 0.0001275600000000 ] - [ 0.0000723300000000, -0.0013929800000000, -0.0000504000000000 ] - [ 0.0055851600000000, 0.0040426300000000, -0.0078576900000000 ] - [ 0.0062141300000000, 0.0039548300000000, 0.0078055100000000 ] - [ -0.0015466400000000, -0.0036279900000000, -0.0001040200000000 ] - [ -0.0000976800000000, 0.0000778200000000, -0.0000416600000000 ] - [ -0.0000144300000000, -0.0000026700000000, -0.0001617800000000 ] - [ 0.0000020700000000, -0.0000053400000000, -0.0000136900000000 ] - [ -0.0000097900000000, 0.0000896300000000, -0.0001214700000000 ] - [ 0.0000669100000000, -0.0001640700000000, -0.0000401800000000 ] - [ -0.0000146400000000, -0.0000031500000000, -0.0000829200000000 ] - [ 0.0000019300000000, -0.0000038300000000, -0.0000684100000000 ] - [ -0.0000353800000000, -0.0000963600000000, -0.0001241800000000 ] - [ -0.0005099700000000, 0.0018594000000000, -0.0000386600000000 ] - [ 0.0056422600000000, 0.0040686400000000, 0.0076712700000000 ] - [ 0.0062564900000000, 0.0039842300000000, -0.0079343300000000 ] - [ 0.0010829800000000, 0.0010033200000000, -0.0001234600000000 ] - [ 0.0001639400000000, -0.0008304900000000, 0.0006695500000000 ] - [ 0.0002986100000000, -0.0010503400000000, -0.0006515300000000 ] - [ -0.0001930300000000, 0.0024459100000000, 0.0000128000000000 ] - [ -0.0000941900000000, 0.0024272200000000, 0.0000391500000000 ] - [ -0.0032168900000000, 0.0066327600000000, 0.0004027500000000 ] - [ -0.0001629400000000, -0.0005114800000000, -0.0000636600000000 ] - [ -0.0000140800000000, 0.0043484900000000, -0.0011049200000000 ] - [ -0.0001628000000000, 0.0041381500000000, 0.0011335800000000 ] - [ -0.0000081500000000, -0.0000894800000000, 0.0003632000000000 ] - [ -0.0001168100000000, -0.0001107100000000, -0.0003208600000000 ] - [ -0.0000520300000000, 0.0004003700000000, 0.0000417400000000 ] - [ 0.0000364500000000, 0.0002022500000000, -0.0000060600000000 ] - [ -0.0000593800000000, 0.0001497900000000, 0.0001088300000000 ] - [ 0.0000743700000000, -0.0000684200000000, -0.0000863100000000 ] - [ -0.0000508800000000, -0.0000087800000000, 0.0000049900000000 ] - [ 0.0000540300000000, -0.0000261700000000, 0.0000384900000000 ] - [ 0.0000401500000000, 0.0000979000000000, 0.0000167100000000 ] - [ -0.0000368200000000, -0.0001000700000000, 0.0000194200000000 ] - [ 0.0000701300000000, 0.0000849100000000, 0.0000091900000000 ] - [ -0.0000639300000000, -0.0001331000000000, 0.0000133200000000 ] - [ 0.0000433600000000, 0.0000205000000000, 0.0000750500000000 ] - [ -0.0000619800000000, 0.0000041000000000, -0.0000318200000000 ] - [ -0.0001373200000000, -0.0000302900000000, -0.0001541100000000 ] - [ -0.0000488900000000, -0.0002286100000000, 0.0001848700000000 ] - [ -0.0000608100000000, 0.0000729500000000, -0.0000290300000000 ] - [ 0.0000730800000000, -0.0001446400000000, 0.0000513800000000 ] - [ -0.0000566100000000, 0.0000328800000000, 0.0000307600000000 ] - [ 0.0000485800000000, 0.0000157900000000, 0.0000122800000000 ] - [ 0.0000507200000000, 0.0000981800000000, 0.0000119000000000 ] - [ -0.0000473600000000, -0.0001007500000000, 0.0000141500000000 ] - [ 0.0000704500000000, 0.0001321500000000, 0.0000073900000000 ] - [ -0.0000628000000000, -0.0000849100000000, 0.0000163100000000 ] - [ 0.0000610100000000, -0.0000084700000000, -0.0000322000000000 ] - [ -0.0000445700000000, -0.0000257100000000, 0.0000748400000000 ] - [ 0.0000920700000000, 0.0002241300000000, 0.0001715500000000 ] - [ 0.0001792600000000, 0.0000254900000000, -0.0001439600000000 ] - [ -0.0010073400000000, 0.0013103400000000, -0.0010581800000000 ] - [ -0.0008649800000000, 0.0010753400000000, 0.0010728700000000 ] - [ 0.0002681600000000, -0.0013447700000000, 0.0002481200000000 ] - [ 0.0003766100000000, -0.0013629900000000, -0.0002050700000000 ] - [ -0.0000711400000000, -0.0003105500000000, 0.0000988100000000 ] - [ -0.0032480900000000, 0.0071445600000000, -0.0004384600000000 ] - [ -0.0005633400000000, -0.0020289700000000, 0.0009005000000000 ] - [ -0.0007011300000000, -0.0022469100000000, -0.0008808100000000 ] - [ 0.0001323700000000, 0.0005269100000000, -0.0015645400000000 ] - [ 0.0000225200000000, 0.0005113000000000, 0.0016131200000000 ] - [ -0.0000469000000000, -0.0001970800000000, 0.0000694700000000 ] - [ 0.0000401600000000, -0.0003956700000000, -0.0000392600000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000812100000000, 0.0001632500000000, 0.0004100400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038238400000000 ] - [ -0.0010226800000000, 0.0020021500000000, -0.0003659400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0269390300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027710200000000 ] - [ 0.0011057900000000, -0.0018813000000000, -0.0000063800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005373300000000 ] - [ 0.0000578800000000, -0.0001530700000000, 0.0003336800000000 ] - [ 0.0000596300000000, 0.0001582700000000, 0.0003887300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002060600000000 ] - [ 0.0000158100000000, 0.0000316700000000, 0.0003820200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003372900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003841500000000 ] - [ 0.0000056100000000, -0.0000224400000000, 0.0002640700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003240400000000 ] - [ 0.0000770300000000, -0.0001525000000000, 0.0003337600000000 ] - [ -0.0000596300000000, -0.0001582700000000, 0.0003887300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003206800000000 ] - [ -0.0000158100000000, -0.0000316700000000, 0.0003820200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004022300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004451800000000 ] - [ -0.0000056100000000, 0.0000224400000000, 0.0002640700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004538000000000 ] - [ -0.0000770300000000, 0.0001525000000000, 0.0003337600000000 ] - [ -0.0000812100000000, -0.0001632500000000, 0.0004100400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000185300000000 ] - [ 0.0010226800000000, -0.0020021500000000, -0.0003659400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007619200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006673300000000 ] - [ -0.0011057900000000, 0.0018813000000000, -0.0000063800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000397600000000 ] - [ -0.0000578800000000, 0.0001530700000000, 0.0003336800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049253100000000 ] - [ -0.0017667800000000, -0.0069084600000000, -0.0033804800000000 ] - [ 0.0029674300000000, 0.0074947500000000, -0.0018117000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0122730900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010046400000000 ] - [ 0.0001139500000000, -0.0001707600000000, 0.0015679700000000 ] - [ 0.0000363200000000, 0.0001622500000000, 0.0014798800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011564300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019541900000000 ] - [ -0.0001139500000000, 0.0001707600000000, 0.0015679700000000 ] - [ -0.0000363200000000, -0.0001622500000000, 0.0014798800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020421100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000620600000000 ] - [ 0.0017667800000000, 0.0069084600000000, -0.0033804800000000 ] - [ -0.0029674300000000, -0.0074947500000000, -0.0018117000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002705100000000 ] - [ 0.0005232000000000, 0.0009882200000000, 0.0001616500000000 ] - [ -0.0005232000000000, -0.0009882200000000, 0.0001616500000000 ] - [ -0.0023456700000000, -0.0020521200000000, -0.0003444900000000 ] - [ 0.0023456700000000, 0.0020521200000000, -0.0003444900000000 ] - [ 0.0001990900000000, -0.0002470300000000, 0.0053219400000000 ] - [ -0.0002603300000000, -0.0006302500000000, 0.0032664800000000 ] - [ 0.0015032500000000, -0.0021833700000000, 0.0023851200000000 ] - [ -0.0015032500000000, 0.0021833700000000, 0.0023851200000000 ] - [ 0.0004372000000000, 0.0009743200000000, -0.0000961100000000 ] - [ -0.0004372000000000, -0.0009743200000000, -0.0000961100000000 ] - [ -0.0002304400000000, 0.0001185100000000, -0.0015001300000000 ] - [ 0.0002304400000000, -0.0001185100000000, -0.0015001300000000 ] - [ -0.0003385300000000, 0.0005408500000000, -0.0007237600000000 ] - [ 0.0003385300000000, -0.0005408500000000, -0.0007237600000000 ] - [ -0.0001819000000000, 0.0000202200000000, -0.0004517500000000 ] - [ 0.0001819000000000, -0.0000202200000000, -0.0004517500000000 ] - [ 0.0000222200000000, 0.0000620900000000, -0.0009972900000000 ] - [ -0.0000417900000000, -0.0000936300000000, -0.0010321400000000 ] - [ 0.0002422500000000, 0.0002562200000000, -0.0005635400000000 ] - [ -0.0002422500000000, -0.0002562200000000, -0.0005635400000000 ] - [ 0.0002412300000000, 0.0001861300000000, -0.0005836800000000 ] - [ -0.0002412300000000, -0.0001861300000000, -0.0005836800000000 ] - [ 0.0001254800000000, 0.0000706200000000, -0.0004652600000000 ] - [ -0.0001254800000000, -0.0000706200000000, -0.0004652600000000 ] - [ -0.0002847300000000, 0.0001303000000000, -0.0005491500000000 ] - [ 0.0002847300000000, -0.0001303000000000, -0.0005491500000000 ] - [ -0.0002375600000000, 0.0001128900000000, -0.0007063400000000 ] - [ 0.0002375600000000, -0.0001128900000000, -0.0007063400000000 ] - [ 0.0000417900000000, 0.0000936300000000, -0.0010321400000000 ] - [ -0.0000222200000000, -0.0000620900000000, -0.0009972900000000 ] - [ 0.0004019000000000, 0.0004151000000000, -0.0007736000000000 ] - [ -0.0004019000000000, -0.0004151000000000, -0.0007736000000000 ] - [ 0.0001761800000000, -0.0000414000000000, -0.0005166600000000 ] - [ -0.0001761800000000, 0.0000414000000000, -0.0005166600000000 ] - [ -0.0002615800000000, 0.0000826900000000, -0.0016796100000000 ] - [ 0.0002615800000000, -0.0000826900000000, -0.0016796100000000 ] - [ 0.0006370500000000, -0.0018093700000000, 0.0000216600000000 ] - [ -0.0006370500000000, 0.0018093700000000, 0.0000216600000000 ] - [ -0.0001054000000000, 0.0007869900000000, 0.0005634000000000 ] - [ 0.0001054000000000, -0.0007869900000000, 0.0005634000000000 ] - [ 0.0002603300000000, 0.0006302500000000, 0.0032664800000000 ] - [ -0.0001990900000000, 0.0002470300000000, 0.0053219400000000 ] - [ 0.0000131600000000, -0.0000803500000000, 0.0008211000000000 ] - [ -0.0000131600000000, 0.0000803500000000, 0.0008211000000000 ] - [ -0.0000405200000000, -0.0009725000000000, -0.0001741500000000 ] - [ 0.0000405200000000, 0.0009725000000000, -0.0001741500000000 ] - [ -0.0001379800000000, 0.0001475200000000, -0.0006112600000000 ] - [ 0.0001379800000000, -0.0001475200000000, -0.0006112600000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000819100000000, -0.0001631700000000, -0.0003341100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037689200000000 ] - [ 0.0010162900000000, -0.0019953300000000, 0.0004661600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0272141800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028439500000000 ] - [ -0.0011125700000000, 0.0018879900000000, 0.0000121300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004220400000000 ] - [ -0.0000583800000000, 0.0001539600000000, -0.0003820300000000 ] - [ -0.0000604100000000, -0.0001588400000000, -0.0003123700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002095000000000 ] - [ -0.0000157900000000, -0.0000317300000000, -0.0002694400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003858700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003111500000000 ] - [ -0.0000056100000000, 0.0000220000000000, -0.0002664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002119700000000 ] - [ -0.0000773900000000, 0.0001528800000000, -0.0003819800000000 ] - [ 0.0000604100000000, 0.0001588400000000, -0.0003123700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003241400000000 ] - [ 0.0000157900000000, 0.0000317300000000, -0.0002694400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004508100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003730200000000 ] - [ 0.0000056100000000, -0.0000220000000000, -0.0002664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003396300000000 ] - [ 0.0000773900000000, -0.0001528800000000, -0.0003819800000000 ] - [ 0.0000819100000000, 0.0001631700000000, -0.0003341100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000152900000000 ] - [ -0.0010162900000000, 0.0019953300000000, 0.0004661600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007112600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007402900000000 ] - [ 0.0011125700000000, -0.0018879900000000, 0.0000121300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000723500000000 ] - [ 0.0000583800000000, -0.0001539600000000, -0.0003820300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050076700000000 ] - [ 0.0017518900000000, 0.0068802700000000, 0.0030994500000000 ] - [ -0.0029855200000000, -0.0075118900000000, 0.0017525900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0126845100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010834100000000 ] - [ -0.0001145000000000, 0.0001722700000000, -0.0018120100000000 ] - [ -0.0000361500000000, -0.0001623400000000, -0.0015615800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014008700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020379400000000 ] - [ 0.0001145000000000, -0.0001722700000000, -0.0018120100000000 ] - [ 0.0000361500000000, 0.0001623400000000, -0.0015615800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022873300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001482300000000 ] - [ -0.0017518900000000, -0.0068802700000000, 0.0030994500000000 ] - [ 0.0029855200000000, 0.0075118900000000, 0.0017525900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000334400000000 ] - [ -0.0006545300000000, -0.0007606000000000, -0.0001389200000000 ] - [ 0.0006545300000000, 0.0007606000000000, -0.0001389200000000 ] - [ 0.0023162500000000, 0.0020626800000000, 0.0004917500000000 ] - [ -0.0023162500000000, -0.0020626800000000, 0.0004917500000000 ] - [ -0.0001195700000000, 0.0004685000000000, -0.0052859500000000 ] - [ 0.0001726000000000, 0.0004283900000000, -0.0032277900000000 ] - [ -0.0015508900000000, 0.0023677000000000, -0.0025644300000000 ] - [ 0.0015508900000000, -0.0023677000000000, -0.0025644300000000 ] - [ -0.0003304800000000, -0.0009540800000000, 0.0001351400000000 ] - [ 0.0003304800000000, 0.0009540800000000, 0.0001351400000000 ] - [ 0.0001376600000000, 0.0000804300000000, 0.0015338400000000 ] - [ -0.0001376600000000, -0.0000804300000000, 0.0015338400000000 ] - [ 0.0002039800000000, -0.0003241800000000, 0.0007453700000000 ] - [ -0.0002039800000000, 0.0003241800000000, 0.0007453700000000 ] - [ 0.0000763800000000, -0.0000019800000000, 0.0004926900000000 ] - [ -0.0000763800000000, 0.0000019800000000, 0.0004926900000000 ] - [ 0.0000658300000000, 0.0001367500000000, 0.0010277900000000 ] - [ -0.0000462200000000, -0.0001052100000000, 0.0010632500000000 ] - [ -0.0001075400000000, -0.0000382800000000, 0.0005852400000000 ] - [ 0.0001075400000000, 0.0000382800000000, 0.0005852400000000 ] - [ -0.0001355000000000, -0.0001684600000000, 0.0006258200000000 ] - [ 0.0001355000000000, 0.0001684600000000, 0.0006258200000000 ] - [ -0.0002149400000000, 0.0001280200000000, 0.0004923100000000 ] - [ 0.0002149400000000, -0.0001280200000000, 0.0004923100000000 ] - [ 0.0001497600000000, 0.0000893400000000, 0.0005694900000000 ] - [ -0.0001497600000000, -0.0000893400000000, 0.0005694900000000 ] - [ 0.0001315400000000, -0.0000955900000000, 0.0007485600000000 ] - [ -0.0001315400000000, 0.0000955900000000, 0.0007485600000000 ] - [ 0.0000462200000000, 0.0001052100000000, 0.0010632500000000 ] - [ -0.0000658300000000, -0.0001367500000000, 0.0010277900000000 ] - [ -0.0002670000000000, -0.0001972500000000, 0.0007955900000000 ] - [ 0.0002670000000000, 0.0001972500000000, 0.0007955900000000 ] - [ -0.0000705400000000, 0.0000589000000000, 0.0005585100000000 ] - [ 0.0000705400000000, -0.0000589000000000, 0.0005585100000000 ] - [ 0.0001795900000000, 0.0001162400000000, 0.0017146500000000 ] - [ -0.0001795900000000, -0.0001162400000000, 0.0017146500000000 ] - [ -0.0007699400000000, 0.0020284400000000, 0.0000015200000000 ] - [ 0.0007699400000000, -0.0020284400000000, 0.0000015200000000 ] - [ 0.0000000200000000, -0.0007665800000000, -0.0005177700000000 ] - [ -0.0000000200000000, 0.0007665800000000, -0.0005177700000000 ] - [ -0.0001726000000000, -0.0004283900000000, -0.0032277900000000 ] - [ 0.0001195700000000, -0.0004685000000000, -0.0052859500000000 ] - [ 0.0001247200000000, 0.0003022700000000, -0.0008049700000000 ] - [ -0.0001247200000000, -0.0003022700000000, -0.0008049700000000 ] - [ 0.0001544100000000, 0.0009971400000000, 0.0002130500000000 ] - [ -0.0001544100000000, -0.0009971400000000, 0.0002130500000000 ] - [ 0.0000507900000000, 0.0000517800000000, 0.0006430600000000 ] - [ -0.0000507900000000, -0.0000517800000000, 0.0006430600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013902700000000, 0.0069019700000000, 0.0030604600000000 ] - [ 0.0286643100000000, -0.0001279500000000, 0.0000083700000000 ] - [ 0.0009306100000000, 0.0064728100000000, -0.0029416400000000 ] - [ 0.0056998800000000, 0.0000702200000000, -0.0000289500000000 ] - [ -0.0058565600000000, 0.0003637600000000, 0.0000412700000000 ] - [ -0.0000615700000000, 0.0003214700000000, -0.0003547300000000 ] - [ -0.0001430300000000, 0.0001300600000000, 0.0000558100000000 ] - [ -0.0000143500000000, -0.0000035500000000, 0.0000115500000000 ] - [ 0.0000156400000000, 0.0000041000000000, -0.0000117500000000 ] - [ -0.0000021300000000, -0.0000237700000000, -0.0000020700000000 ] - [ -0.0000144700000000, 0.0000253000000000, 0.0000885000000000 ] - [ -0.0000087200000000, -0.0000994600000000, -0.0000247500000000 ] - [ 0.0000129900000000, -0.0000504100000000, 0.0000363300000000 ] - [ -0.0001336200000000, 0.0000399000000000, 0.0001235200000000 ] - [ -0.0001570100000000, 0.0000699800000000, 0.0000558700000000 ] - [ 0.0013444700000000, -0.0062517000000000, 0.0029659200000000 ] - [ 0.0000152100000000, 0.0000040600000000, 0.0000846100000000 ] - [ 0.0000232800000000, 0.0000256100000000, -0.0000011200000000 ] - [ -0.0000143700000000, 0.0000248000000000, 0.0000238200000000 ] - [ 0.0002307000000000, 0.0000648900000000, -0.0000237100000000 ] - [ -0.0002393900000000, 0.0001959200000000, 0.0000381600000000 ] - [ -0.0001336500000000, 0.0000392500000000, -0.0001284800000000 ] - [ 0.0046422500000000, 0.0001941400000000, 0.0000614700000000 ] - [ 0.0013658800000000, -0.0062204900000000, -0.0029861100000000 ] - [ 0.0014149600000000, 0.0068619700000000, -0.0029518900000000 ] - [ -0.0001432400000000, -0.0005518700000000, 0.0000001300000000 ] - [ 0.0009480800000000, 0.0064379100000000, 0.0030269200000000 ] - [ -0.0004964000000000, -0.0005118000000000, -0.0000250100000000 ] - [ 0.0004500700000000, -0.0002112100000000, 0.0000347000000000 ] - [ -0.0000638200000000, 0.0003217800000000, 0.0003504200000000 ] - [ 0.0000178000000000, -0.0000760200000000, 0.0000552200000000 ] - [ -0.0000147600000000, -0.0000035100000000, -0.0000611800000000 ] - [ -0.2399018400000000, 0.0163214400000000, 0.0001729600000000 ] - [ 0.0070237500000000, -0.0318981400000000, -0.0082233800000000 ] - [ 0.0005537600000000, -0.0011542000000000, -0.0012599400000000 ] - [ 0.0010546300000000, 0.0005872600000000, -0.0001239900000000 ] - [ 0.0000220600000000, -0.0001370900000000, -0.0000424200000000 ] - [ 0.0000874900000000, -0.0000649300000000, -0.0004079600000000 ] - [ 0.0005454700000000, -0.0012405400000000, 0.0010602000000000 ] - [ 0.0004124800000000, -0.0000186500000000, -0.0001168100000000 ] - [ -0.0001920500000000, 0.0001184200000000, -0.0000418600000000 ] - [ 0.0000878200000000, -0.0000654300000000, 0.0001601600000000 ] - [ 0.0005484600000000, -0.0012450000000000, -0.0011482300000000 ] - [ -0.0308441500000000, -0.0025911400000000, -0.0001624000000000 ] - [ 0.0033013200000000, -0.0005737900000000, -0.0000214600000000 ] - [ 0.0071084900000000, -0.0317869500000000, 0.0079392300000000 ] - [ 0.0005411900000000, -0.0011567900000000, 0.0011696600000000 ] - [ -0.0001798600000000, -0.0005932900000000, -0.0001247500000000 ] - [ -0.0042930700000000, 0.0006080900000000, -0.0000632800000000 ] - [ -0.0041741500000000, 0.0003145400000000, 0.0000915100000000 ] - [ 0.0428069800000000, 0.0117912900000000, 0.0254582100000000 ] - [ 0.0447629600000000, 0.0117315200000000, -0.0274375300000000 ] - [ -0.0013820300000000, 0.0002748000000000, -0.0002300200000000 ] - [ 0.0015785300000000, -0.0000231200000000, 0.0012970500000000 ] - [ -0.0003448000000000, 0.0001318800000000, 0.0018388000000000 ] - [ -0.0004745900000000, -0.0000861400000000, -0.0018154800000000 ] - [ 0.0002614100000000, 0.0003104200000000, -0.0003946800000000 ] - [ 0.0001540700000000, 0.0002924600000000, 0.0004388600000000 ] - [ 0.0469407200000000, -0.0000595400000000, -0.0130177200000000 ] - [ 0.0486247500000000, -0.0003063500000000, 0.0148953600000000 ] - [ -0.0000268000000000, 0.0000611200000000, 0.0000278500000000 ] - [ 0.0001069700000000, -0.0001559900000000, -0.0000045800000000 ] - [ -0.0000611900000000, 0.0000932100000000, 0.0000188700000000 ] - [ 0.0000433400000000, 0.0000754000000000, 0.0000248300000000 ] - [ 0.0003524800000000, 0.0004609200000000, 0.0003989100000000 ] - [ -0.0002610400000000, 0.0000197400000000, 0.0000821700000000 ] - [ -0.0000400800000000, 0.0001294300000000, -0.0000214600000000 ] - [ -0.0001756800000000, -0.0000923300000000, 0.0000440200000000 ] - [ 0.0006086900000000, -0.0009256900000000, 0.0004605200000000 ] - [ 0.0005092100000000, -0.0009478700000000, -0.0004022500000000 ] - [ -0.0000354900000000, 0.0001540400000000, 0.0000304500000000 ] - [ 0.0000519500000000, -0.0000444400000000, 0.0000017700000000 ] - [ -0.0001145800000000, 0.0001686900000000, -0.0000187300000000 ] - [ 0.0000195200000000, -0.0000490400000000, 0.0000418300000000 ] - [ -0.0000040000000000, -0.0000525600000000, 0.0000959400000000 ] - [ 0.0001005600000000, -0.0000699800000000, -0.0000524600000000 ] - [ -0.0001733800000000, 0.0002182600000000, -0.0000480800000000 ] - [ 0.0002643000000000, 0.0002636200000000, -0.0003665700000000 ] - [ 0.0043543800000000, 0.0022929900000000, -0.0036099600000000 ] - [ 0.0041862600000000, 0.0020701700000000, 0.0036371500000000 ] - [ -0.0012751400000000, -0.0001326700000000, -0.0002018300000000 ] - [ -0.0013792800000000, -0.0001547700000000, 0.0002436600000000 ] - [ -0.0001440700000000, 0.0000488300000000, -0.0001321700000000 ] - [ -0.0000575500000000, -0.0001497700000000, 0.0001640900000000 ] - [ 0.0169193500000000, -0.0006561900000000, -0.0005924600000000 ] - [ 0.0170843000000000, -0.0005188500000000, 0.0005768100000000 ] - [ -0.0023653900000000, 0.0065090400000000, -0.0021183300000000 ] - [ -0.0022722000000000, 0.0064539600000000, 0.0021487400000000 ] - [ 0.0016589800000000, 0.0001779500000000, -0.0012408800000000 ] - [ -0.0014747600000000, 0.0000944100000000, 0.0002526600000000 ] - [ 0.0000545200000000, 0.0003581200000000, -0.0000972800000000 ] - [ -0.0000821100000000, 0.0001376700000000, 0.0001224400000000 ] - [ -0.0001029900000000, -0.0000318200000000, 0.0002155000000000 ] - [ -0.0002096200000000, -0.0000486300000000, -0.0001753400000000 ] - [ -0.0002152300000000, 0.0002612400000000, 0.0000590700000000 ] - [ -0.0001433200000000, 0.0000625700000000, -0.0000366100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0070971100000000, 0.0044005400000000, 0.0077932300000000 ] - [ -0.0002794700000000, -0.0054205300000000, 0.0000010300000000 ] - [ 0.0060582200000000, 0.0039079600000000, -0.0067686700000000 ] - [ -0.0007433100000000, -0.0013934800000000, -0.0000079800000000 ] - [ 0.0004949500000000, -0.0029365100000000, 0.0000624200000000 ] - [ -0.0001651300000000, -0.0000533500000000, -0.0006497500000000 ] - [ 0.0001807400000000, -0.0003210100000000, 0.0000543400000000 ] - [ -0.0000304200000000, -0.0000040300000000, -0.0001889100000000 ] - [ 0.0000272500000000, 0.0000043100000000, 0.0002110500000000 ] - [ 0.0000178200000000, 0.0000662900000000, -0.0000032600000000 ] - [ -0.0000221300000000, 0.0000014200000000, 0.0000176600000000 ] - [ 0.0000640100000000, 0.0000809000000000, -0.0000253700000000 ] - [ -0.0000653900000000, 0.0001589000000000, 0.0000352800000000 ] - [ -0.0001399100000000, -0.0000132600000000, -0.0001714800000000 ] - [ -0.0000322600000000, 0.0013108300000000, 0.0000608000000000 ] - [ -0.0063559300000000, 0.0039547200000000, -0.0074848800000000 ] - [ 0.0000273300000000, 0.0000035200000000, -0.0001415800000000 ] - [ -0.0000150300000000, -0.0000586000000000, -0.0000023400000000 ] - [ -0.0000224700000000, 0.0000004500000000, 0.0000907100000000 ] - [ -0.0000677000000000, -0.0001626800000000, -0.0000283100000000 ] - [ 0.0000727500000000, -0.0000832800000000, 0.0000338500000000 ] - [ -0.0001407700000000, -0.0000187000000000, 0.0001649900000000 ] - [ -0.0000850100000000, 0.0002034900000000, 0.0000451300000000 ] - [ -0.0064303800000000, 0.0039803100000000, 0.0075205200000000 ] - [ 0.0070152900000000, 0.0043670400000000, -0.0076260200000000 ] - [ 0.0000317100000000, 0.0104777800000000, -0.0000022600000000 ] - [ 0.0059940900000000, 0.0038808000000000, 0.0068066400000000 ] - [ 0.0001193100000000, 0.0018602400000000, -0.0000245100000000 ] - [ -0.0002745500000000, 0.0017464000000000, 0.0000343800000000 ] - [ -0.0001613200000000, -0.0000500500000000, 0.0006436300000000 ] - [ -0.0001644300000000, 0.0004063900000000, 0.0000527200000000 ] - [ -0.0000302400000000, -0.0000033100000000, 0.0001359700000000 ] - [ 0.0163208400000000, -0.2758209200000000, 0.0002592200000000 ] - [ -0.0307671000000000, 0.0156757600000000, 0.0344205600000000 ] - [ 0.0012335900000000, 0.0000666400000000, 0.0053204200000000 ] - [ -0.0012850100000000, -0.0021615100000000, -0.0001297600000000 ] - [ -0.0001363700000000, 0.0002687600000000, -0.0000499400000000 ] - [ 0.0001166700000000, -0.0000158800000000, 0.0001503900000000 ] - [ 0.0011599500000000, 0.0000433200000000, 0.0012178300000000 ] - [ 0.0002336500000000, 0.0014534000000000, -0.0000984900000000 ] - [ 0.0001181600000000, -0.0003173400000000, -0.0000494600000000 ] - [ 0.0001148900000000, -0.0000142700000000, -0.0004139600000000 ] - [ 0.0011510800000000, 0.0000773600000000, -0.0013039100000000 ] - [ 0.0001996500000000, -0.0069740600000000, -0.0002339300000000 ] - [ -0.0005737700000000, 0.0142825100000000, -0.0000293400000000 ] - [ -0.0310144500000000, 0.0157205400000000, -0.0349371400000000 ] - [ 0.0012519400000000, 0.0000543800000000, -0.0054430300000000 ] - [ 0.0011979300000000, 0.0017274100000000, -0.0001338100000000 ] - [ -0.0003339800000000, -0.0057355600000000, 0.0007248100000000 ] - [ -0.0002025700000000, -0.0059648700000000, -0.0007300600000000 ] - [ -0.0020454400000000, 0.0196809000000000, -0.0011367000000000 ] - [ -0.0021289100000000, 0.0196287400000000, 0.0013456000000000 ] - [ 0.0037646800000000, -0.0000171200000000, -0.0094739400000000 ] - [ 0.0006573800000000, -0.0004889800000000, -0.0039046400000000 ] - [ 0.0002583500000000, 0.0022946800000000, -0.0009986400000000 ] - [ 0.0001233600000000, 0.0020847100000000, 0.0010161700000000 ] - [ -0.0002582400000000, -0.0004283000000000, 0.0010470400000000 ] - [ -0.0003668100000000, -0.0004469700000000, -0.0009995700000000 ] - [ 0.0002586500000000, 0.0198302900000000, -0.0007805600000000 ] - [ 0.0001262200000000, 0.0196028900000000, 0.0006386800000000 ] - [ -0.0001458800000000, 0.0002337500000000, 0.0000191800000000 ] - [ -0.0000142000000000, 0.0000178200000000, 0.0000105200000000 ] - [ -0.0000173400000000, -0.0001141800000000, 0.0000361900000000 ] - [ 0.0000862000000000, -0.0001305500000000, 0.0000129600000000 ] - [ -0.0000072700000000, 0.0000942500000000, -0.0001017800000000 ] - [ -0.0000230700000000, -0.0000991600000000, -0.0005881900000000 ] - [ -0.0000972600000000, -0.0005913600000000, -0.0000260000000000 ] - [ -0.0002346100000000, -0.0008159700000000, 0.0000448100000000 ] - [ -0.0009301600000000, 0.0008054500000000, 0.0031091000000000 ] - [ -0.0010406500000000, 0.0008131100000000, -0.0030954500000000 ] - [ -0.0001337000000000, -0.0000733200000000, -0.0001341600000000 ] - [ -0.0000445700000000, -0.0002724800000000, 0.0001767100000000 ] - [ -0.0000208400000000, 0.0000051200000000, -0.0000008500000000 ] - [ 0.0001105500000000, -0.0002095400000000, 0.0000307500000000 ] - [ -0.0000745200000000, 0.0001243800000000, 0.0000140400000000 ] - [ 0.0000288000000000, 0.0001078900000000, 0.0000371900000000 ] - [ 0.0000674200000000, 0.0000943300000000, 0.0006276900000000 ] - [ -0.0000973600000000, -0.0001110600000000, 0.0001452600000000 ] - [ -0.0001361400000000, 0.0007259900000000, 0.0001131900000000 ] - [ -0.0002500800000000, 0.0005344400000000, -0.0000546900000000 ] - [ -0.0000186700000000, 0.0000888200000000, -0.0005088300000000 ] - [ -0.0001250000000000, 0.0000515700000000, 0.0005477600000000 ] - [ 0.0000480700000000, 0.0002787000000000, 0.0001715100000000 ] - [ 0.0001364300000000, 0.0000794800000000, -0.0001313900000000 ] - [ 0.0133422100000000, 0.0826172300000000, 0.0125489900000000 ] - [ 0.0134868400000000, 0.0764227000000000, -0.0126150200000000 ] - [ 0.0000681800000000, -0.0055058500000000, 0.0005085200000000 ] - [ 0.0001607300000000, -0.0055157700000000, -0.0004903500000000 ] - [ 0.0007344400000000, -0.0002767000000000, 0.0039637700000000 ] - [ 0.0037254300000000, -0.0001908000000000, 0.0096009400000000 ] - [ -0.0002929800000000, -0.0022091700000000, 0.0008871800000000 ] - [ -0.0004225100000000, -0.0024288200000000, -0.0008543200000000 ] - [ 0.0003532600000000, 0.0006089500000000, -0.0015994100000000 ] - [ 0.0002440500000000, 0.0005958200000000, 0.0016520600000000 ] - [ 0.0001392900000000, -0.0049783800000000, 0.0000073700000000 ] - [ 0.0002458100000000, -0.0051767300000000, 0.0000018400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0026997800000000, 0.0081577600000000, -0.0020786700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0147367200000000 ] - [ -0.0025155900000000, -0.0069204100000000, 0.0001268500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049463800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0126347600000000 ] - [ -0.0001715900000000, -0.0004461200000000, 0.0012373600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014919500000000 ] - [ -0.0000237800000000, -0.0000271500000000, 0.0015000800000000 ] - [ -0.0000213600000000, 0.0000318900000000, 0.0015070700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010051600000000 ] - [ 0.0000005500000000, -0.0000598600000000, 0.0013359900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010196300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010965300000000 ] - [ 0.0001692200000000, -0.0008269000000000, 0.0010531300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014717000000000 ] - [ 0.0024315000000000, -0.0078887200000000, -0.0018260100000000 ] - [ 0.0000213600000000, -0.0000318900000000, 0.0015070700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010717900000000 ] - [ -0.0000005500000000, 0.0000598600000000, 0.0013359900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019795700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019438300000000 ] - [ -0.0001692200000000, 0.0008269000000000, 0.0010531300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042003300000000 ] - [ -0.0024315000000000, 0.0078887200000000, -0.0018260100000000 ] - [ -0.0026997800000000, -0.0081577600000000, -0.0020786700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017247900000000 ] - [ 0.0025155900000000, 0.0069204100000000, 0.0001268500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000878400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002536200000000 ] - [ 0.0001715900000000, 0.0004461200000000, 0.0012373600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012397700000000 ] - [ 0.0000237800000000, 0.0000271500000000, 0.0015000800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2724477500000000 ] - [ -0.0091608600000000, 0.0326821700000000, -0.0029503500000000 ] - [ -0.0010938700000000, 0.0012601400000000, 0.0058263700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072600900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057309800000000 ] - [ -0.0000017400000000, 0.0002353600000000, 0.0065266500000000 ] - [ 0.0012320700000000, 0.0054127200000000, 0.0058245600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0078343100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062240600000000 ] - [ 0.0000017400000000, -0.0002353600000000, 0.0065266500000000 ] - [ -0.0012320700000000, -0.0054127200000000, 0.0058245600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0539741900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0123090400000000 ] - [ 0.0091608600000000, -0.0326821700000000, -0.0029503500000000 ] - [ 0.0010938700000000, -0.0012601400000000, 0.0058263700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061252200000000 ] - [ 0.0008341600000000, 0.0002098200000000, 0.0068401100000000 ] - [ -0.0008341600000000, -0.0002098200000000, 0.0068401100000000 ] - [ 0.0265275500000000, 0.0129110400000000, 0.0459527400000000 ] - [ -0.0265275500000000, -0.0129110400000000, 0.0459527400000000 ] - [ -0.0018385900000000, -0.0016816300000000, -0.0006693600000000 ] - [ 0.0020701100000000, -0.0021962800000000, -0.0030890800000000 ] - [ 0.0015299300000000, 0.0002349700000000, -0.0038174200000000 ] - [ -0.0015299300000000, -0.0002349700000000, -0.0038174200000000 ] - [ 0.0007144400000000, 0.0004574900000000, -0.0023158600000000 ] - [ -0.0007144400000000, -0.0004574900000000, -0.0023158600000000 ] - [ -0.0383910500000000, 0.0003910500000000, 0.0431638500000000 ] - [ 0.0383910500000000, -0.0003910500000000, 0.0431638500000000 ] - [ -0.0010362700000000, 0.0009516600000000, -0.0026209500000000 ] - [ 0.0010362700000000, -0.0009516600000000, -0.0026209500000000 ] - [ -0.0006476700000000, 0.0002664700000000, -0.0021124100000000 ] - [ 0.0006476700000000, -0.0002664700000000, -0.0021124100000000 ] - [ -0.0000631100000000, -0.0009029500000000, -0.0039370300000000 ] - [ -0.0000212300000000, -0.0009196100000000, -0.0040590000000000 ] - [ -0.0012567000000000, -0.0014758400000000, 0.0001333200000000 ] - [ 0.0012567000000000, 0.0014758400000000, 0.0001333200000000 ] - [ 0.0014180700000000, 0.0038928700000000, -0.0026815200000000 ] - [ -0.0014180700000000, -0.0038928700000000, -0.0026815200000000 ] - [ 0.0000087900000000, 0.0000128400000000, -0.0038611300000000 ] - [ -0.0000087900000000, -0.0000128400000000, -0.0038611300000000 ] - [ -0.0010215400000000, 0.0009681300000000, -0.0025836700000000 ] - [ 0.0010215400000000, -0.0009681300000000, -0.0025836700000000 ] - [ -0.0007151800000000, 0.0002016100000000, -0.0025334100000000 ] - [ 0.0007151800000000, -0.0002016100000000, -0.0025334100000000 ] - [ 0.0000212300000000, 0.0009196100000000, -0.0040590000000000 ] - [ 0.0000631100000000, 0.0009029500000000, -0.0039370300000000 ] - [ 0.0032036300000000, 0.0038069000000000, -0.0059155300000000 ] - [ -0.0032036300000000, -0.0038069000000000, -0.0059155300000000 ] - [ -0.0002971500000000, -0.0037927500000000, -0.0010422400000000 ] - [ 0.0002971500000000, 0.0037927500000000, -0.0010422400000000 ] - [ -0.0000497000000000, 0.0000226800000000, -0.0042687400000000 ] - [ 0.0000497000000000, -0.0000226800000000, -0.0042687400000000 ] - [ 0.0004254900000000, -0.0051263600000000, 0.0232372800000000 ] - [ -0.0004254900000000, 0.0051263600000000, 0.0232372800000000 ] - [ 0.0024198000000000, -0.0061558000000000, 0.0042795800000000 ] - [ -0.0024198000000000, 0.0061558000000000, 0.0042795800000000 ] - [ -0.0020701100000000, 0.0021962800000000, -0.0030890800000000 ] - [ 0.0018385900000000, 0.0016816300000000, -0.0006693600000000 ] - [ 0.0007707400000000, 0.0012555000000000, -0.0021726300000000 ] - [ -0.0007707400000000, -0.0012555000000000, -0.0021726300000000 ] - [ 0.0006983300000000, -0.0000288800000000, -0.0019330500000000 ] - [ -0.0006983300000000, 0.0000288800000000, -0.0019330500000000 ] - [ -0.0004474200000000, 0.0001878100000000, 0.0070424300000000 ] - [ 0.0004474200000000, -0.0001878100000000, 0.0070424300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0026825300000000, -0.0081191200000000, 0.0021105800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0147150500000000 ] - [ 0.0025343200000000, 0.0069558000000000, 0.0000067500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049863600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0127530900000000 ] - [ 0.0001753000000000, 0.0004471700000000, -0.0012357800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013765200000000 ] - [ 0.0000243700000000, 0.0000275500000000, -0.0015424600000000 ] - [ 0.0000215800000000, -0.0000317400000000, -0.0014250700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010042800000000 ] - [ -0.0000002700000000, 0.0000595500000000, -0.0012186400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010670700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010189900000000 ] - [ -0.0001642100000000, 0.0008194900000000, -0.0010536700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015654200000000 ] - [ -0.0024130400000000, 0.0078503000000000, 0.0017384600000000 ] - [ -0.0000215800000000, 0.0000317400000000, -0.0014250700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010708300000000 ] - [ 0.0000002700000000, -0.0000595500000000, -0.0012186400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020153200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018544300000000 ] - [ 0.0001642100000000, -0.0008194900000000, -0.0010536700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041011700000000 ] - [ 0.0024130400000000, -0.0078503000000000, 0.0017384600000000 ] - [ 0.0026825300000000, 0.0081191200000000, 0.0021105800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017121800000000 ] - [ -0.0025343200000000, -0.0069558000000000, 0.0000067500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001239000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001709400000000 ] - [ -0.0001753000000000, -0.0004471700000000, -0.0012357800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011237600000000 ] - [ -0.0000243700000000, -0.0000275500000000, -0.0015424600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2713497800000000 ] - [ 0.0091613000000000, -0.0327751200000000, 0.0028514700000000 ] - [ 0.0011149200000000, -0.0012609500000000, -0.0058870600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074785700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057903000000000 ] - [ 0.0000030000000000, -0.0002318100000000, -0.0067432700000000 ] - [ -0.0011984200000000, -0.0053500600000000, -0.0058891300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075133000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062807900000000 ] - [ -0.0000030000000000, 0.0002318100000000, -0.0067432700000000 ] - [ 0.0011984200000000, 0.0053500600000000, -0.0058891300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0535712500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121978700000000 ] - [ -0.0091613000000000, 0.0327751200000000, 0.0028514700000000 ] - [ -0.0011149200000000, 0.0012609500000000, -0.0058870600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063433300000000 ] - [ -0.0009832500000000, 0.0000273100000000, -0.0068169000000000 ] - [ 0.0009832500000000, -0.0000273100000000, -0.0068169000000000 ] - [ -0.0286090100000000, -0.0128454900000000, -0.0475783900000000 ] - [ 0.0286090100000000, 0.0128454900000000, -0.0475783900000000 ] - [ 0.0019361800000000, 0.0018650400000000, 0.0006597600000000 ] - [ -0.0021790100000000, 0.0020191800000000, 0.0031181100000000 ] - [ -0.0013985700000000, -0.0000080200000000, 0.0038320100000000 ] - [ 0.0013985700000000, 0.0000080200000000, 0.0038320100000000 ] - [ -0.0006034500000000, -0.0004381600000000, 0.0023471400000000 ] - [ 0.0006034500000000, 0.0004381600000000, 0.0023471400000000 ] - [ 0.0362515900000000, -0.0001447400000000, -0.0412075600000000 ] - [ -0.0362515900000000, 0.0001447400000000, -0.0412075600000000 ] - [ 0.0008962700000000, -0.0007280500000000, 0.0026313800000000 ] - [ -0.0008962700000000, 0.0007280500000000, 0.0026313800000000 ] - [ 0.0005379400000000, -0.0002464100000000, 0.0021444600000000 ] - [ -0.0005379400000000, 0.0002464100000000, 0.0021444600000000 ] - [ 0.0001535700000000, 0.0010900100000000, 0.0039608100000000 ] - [ -0.0000696400000000, 0.0007116700000000, 0.0040748700000000 ] - [ 0.0013729600000000, 0.0016865500000000, -0.0000998200000000 ] - [ -0.0013729600000000, -0.0016865500000000, -0.0000998200000000 ] - [ -0.0012894500000000, -0.0038040200000000, 0.0027069800000000 ] - [ 0.0012894500000000, 0.0038040200000000, 0.0027069800000000 ] - [ -0.0000977200000000, 0.0001859900000000, 0.0038781300000000 ] - [ 0.0000977200000000, -0.0001859900000000, 0.0038781300000000 ] - [ 0.0008818400000000, -0.0007429300000000, 0.0025946100000000 ] - [ -0.0008818400000000, 0.0007429300000000, 0.0025946100000000 ] - [ 0.0006045400000000, -0.0001831900000000, 0.0025610600000000 ] - [ -0.0006045400000000, 0.0001831900000000, 0.0025610600000000 ] - [ 0.0000696400000000, -0.0007116700000000, 0.0040748700000000 ] - [ -0.0001535700000000, -0.0010900100000000, 0.0039608100000000 ] - [ -0.0029935200000000, -0.0035402500000000, 0.0058833200000000 ] - [ 0.0029935200000000, 0.0035402500000000, 0.0058833200000000 ] - [ 0.0003895400000000, 0.0037942500000000, 0.0011039200000000 ] - [ -0.0003895400000000, -0.0037942500000000, 0.0011039200000000 ] - [ -0.0000380300000000, 0.0001761700000000, 0.0042862500000000 ] - [ 0.0000380300000000, -0.0001761700000000, 0.0042862500000000 ] - [ -0.0006308700000000, 0.0051159600000000, -0.0231866000000000 ] - [ 0.0006308700000000, -0.0051159600000000, -0.0231866000000000 ] - [ -0.0025200000000000, 0.0062081500000000, -0.0042595400000000 ] - [ 0.0025200000000000, -0.0062081500000000, -0.0042595400000000 ] - [ 0.0021790100000000, -0.0020191800000000, 0.0031181100000000 ] - [ -0.0019361800000000, -0.0018650400000000, 0.0006597600000000 ] - [ -0.0006259600000000, -0.0010315200000000, 0.0021832900000000 ] - [ 0.0006259600000000, 0.0010315200000000, 0.0021832900000000 ] - [ -0.0005875700000000, 0.0000484000000000, 0.0019595600000000 ] - [ 0.0005875700000000, -0.0000484000000000, 0.0019595600000000 ] - [ 0.0003670400000000, 0.0000105900000000, -0.0069503600000000 ] - [ -0.0003670400000000, -0.0000105900000000, -0.0069503600000000 ]- atom: 34 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001029100000000, -0.0012475100000000, 0.0000346700000000 ] - [ 0.0007838800000000, 0.0051699600000000, 0.0026069800000000 ] - [ -0.0001085200000000, -0.0019514400000000, 0.0000563400000000 ] - [ 0.0010258900000000, 0.0056239300000000, -0.0017931500000000 ] - [ 0.0015489400000000, -0.0051571300000000, 0.0034200900000000 ] - [ -0.0000570300000000, -0.0001267500000000, -0.0000004300000000 ] - [ -0.0000460900000000, -0.0004161900000000, 0.0002471300000000 ] - [ -0.0000227700000000, 0.0000079900000000, -0.0000244200000000 ] - [ -0.0005261400000000, -0.0000008200000000, 0.0000366400000000 ] - [ -0.0000114300000000, -0.0000295000000000, -0.0000413500000000 ] - [ -0.0000294200000000, 0.0000100500000000, 0.0000571800000000 ] - [ -0.0000055200000000, -0.0000164900000000, 0.0000899700000000 ] - [ 0.0000064300000000, 0.0000160600000000, 0.0001323400000000 ] - [ -0.0001256700000000, 0.0001827600000000, -0.0000016400000000 ] - [ -0.0000280400000000, 0.0002718600000000, 0.0004896600000000 ] - [ -0.0046638700000000, 0.0015453300000000, -0.0000362200000000 ] - [ 0.0000183100000000, -0.0000226100000000, 0.0000369900000000 ] - [ -0.0000115400000000, -0.0000297100000000, 0.0000386500000000 ] - [ -0.0000036400000000, -0.0000189200000000, 0.0000581800000000 ] - [ -0.0000059400000000, -0.0000167800000000, -0.0001382300000000 ] - [ 0.0000066400000000, 0.0000157900000000, -0.0000564300000000 ] - [ 0.0000233300000000, -0.0001943300000000, -0.0000019000000000 ] - [ -0.0000286100000000, 0.0002723100000000, -0.0003748100000000 ] - [ 0.0000998200000000, -0.0010848000000000, -0.0000244500000000 ] - [ 0.0043060700000000, 0.0015214300000000, 0.0000468600000000 ] - [ 0.0008055100000000, 0.0051418400000000, -0.0025939600000000 ] - [ 0.0250974100000000, 0.0010920100000000, 0.0000488400000000 ] - [ 0.0010503400000000, 0.0055993300000000, 0.0017252500000000 ] - [ 0.0015281400000000, -0.0051822800000000, -0.0033663300000000 ] - [ 0.0040763500000000, 0.0000621200000000, -0.0000095100000000 ] - [ -0.0000467700000000, -0.0004140900000000, -0.0001333100000000 ] - [ 0.0006161400000000, 0.0000335400000000, -0.0000234200000000 ] - [ 0.0071149700000000, -0.0308025400000000, -0.0091688200000000 ] - [ -0.1131227000000000, 0.0153149900000000, -0.0003467500000000 ] - [ -0.0308435300000000, -0.0001996500000000, -0.0000364300000000 ] - [ 0.0001149600000000, 0.0020235600000000, -0.0003559300000000 ] - [ 0.0000875900000000, 0.0001156300000000, -0.0000406400000000 ] - [ 0.0000283300000000, -0.0000462500000000, -0.0001204800000000 ] - [ -0.0001800300000000, -0.0011978400000000, -0.0000388800000000 ] - [ 0.0001140100000000, -0.0006628000000000, 0.0038833000000000 ] - [ 0.0000876600000000, 0.0001160400000000, -0.0000365000000000 ] - [ 0.0001661400000000, 0.0000454300000000, -0.0001193600000000 ] - [ 0.0010542800000000, 0.0012846800000000, -0.0000374000000000 ] - [ 0.0001194000000000, -0.0006592200000000, -0.0041240400000000 ] - [ 0.0070185800000000, -0.0309775700000000, 0.0091533300000000 ] - [ 0.0014199700000000, -0.0059111200000000, -0.0001261500000000 ] - [ 0.0004128700000000, -0.0002340200000000, -0.0000455800000000 ] - [ 0.0001188700000000, 0.0020305800000000, 0.0001138100000000 ] - [ 0.0180248700000000, 0.0059000700000000, 0.0110501900000000 ] - [ -0.0004096600000000, 0.0020852600000000, 0.0001948800000000 ] - [ -0.0070256000000000, 0.0043241300000000, -0.0024946600000000 ] - [ 0.0092944100000000, 0.0051782100000000, -0.0006472900000000 ] - [ 0.0244702600000000, -0.0010721800000000, -0.0012689900000000 ] - [ 0.0238087500000000, -0.0012456600000000, 0.0006933600000000 ] - [ 0.0040113600000000, -0.0002017400000000, -0.0002365700000000 ] - [ -0.0010158300000000, -0.0000841900000000, -0.0001536700000000 ] - [ -0.0000651000000000, -0.0003768300000000, 0.0001628200000000 ] - [ -0.0004766000000000, -0.0010671100000000, -0.0040337100000000 ] - [ -0.0026579600000000, 0.0021352600000000, 0.0030131400000000 ] - [ 0.0029411600000000, 0.0019237000000000, 0.0037511000000000 ] - [ -0.0000806200000000, 0.0001532900000000, -0.0000010600000000 ] - [ 0.0000142200000000, -0.0001773500000000, 0.0002021400000000 ] - [ -0.0000674500000000, -0.0000165800000000, 0.0000055600000000 ] - [ 0.0000782000000000, -0.0000183000000000, -0.0000324800000000 ] - [ 0.0000465300000000, 0.0002980700000000, 0.0000179000000000 ] - [ -0.0000403200000000, 0.0000999300000000, 0.0000115100000000 ] - [ 0.0005276700000000, 0.0006623100000000, -0.0006221200000000 ] - [ -0.0006769700000000, -0.0006951000000000, -0.0006610200000000 ] - [ -0.0005378500000000, -0.0006615700000000, 0.0011661600000000 ] - [ 0.0001246700000000, 0.0009901500000000, 0.0000945500000000 ] - [ -0.0000757700000000, 0.0001039600000000, 0.0002641400000000 ] - [ 0.0001090100000000, -0.0000910600000000, 0.0000121400000000 ] - [ -0.0001213500000000, 0.0000415700000000, -0.0001828600000000 ] - [ 0.0000539300000000, -0.0000645400000000, 0.0000216600000000 ] - [ -0.0000272300000000, -0.0000007500000000, 0.0000735100000000 ] - [ 0.0000379900000000, -0.0000346600000000, 0.0000357300000000 ] - [ 0.0000194400000000, -0.0001074100000000, 0.0002259100000000 ] - [ -0.0000684600000000, -0.0003057000000000, -0.0001987500000000 ] - [ -0.0005435000000000, -0.0004785800000000, 0.0006832100000000 ] - [ 0.0003910900000000, 0.0004425500000000, 0.0006422800000000 ] - [ 0.0002307700000000, 0.0010085400000000, -0.0000538200000000 ] - [ -0.0006439300000000, -0.0006787300000000, -0.0011270700000000 ] - [ 0.0000229100000000, 0.0001072800000000, 0.0000157000000000 ] - [ 0.0000110200000000, -0.0000941700000000, -0.0002366200000000 ] - [ -0.0005643500000000, 0.0023113700000000, -0.0001715100000000 ] - [ 0.0173512100000000, 0.0057880900000000, -0.0102113800000000 ] - [ 0.0092494000000000, 0.0053353000000000, 0.0006954000000000 ] - [ -0.0068908900000000, 0.0043757800000000, 0.0025055300000000 ] - [ -0.0001883000000000, 0.0005936600000000, -0.0000379800000000 ] - [ -0.0002696500000000, 0.0003954700000000, 0.0000762600000000 ] - [ -0.0008815700000000, 0.0001309500000000, 0.0001813700000000 ] - [ 0.0038736900000000, -0.0004407100000000, 0.0002580200000000 ] - [ -0.0003658800000000, -0.0010464300000000, 0.0040630000000000 ] - [ -0.0001703800000000, -0.0003923200000000, -0.0001197900000000 ] - [ 0.0028531700000000, 0.0021347100000000, -0.0037012300000000 ] - [ -0.0025611600000000, 0.0019352000000000, -0.0029843000000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008817200000000, 0.0024536900000000, 0.0000388300000000 ] - [ 0.0058111900000000, 0.0032064000000000, 0.0060010300000000 ] - [ 0.0010558700000000, 0.0093560800000000, 0.0000566500000000 ] - [ 0.0058124300000000, 0.0040636500000000, -0.0069568700000000 ] - [ -0.0053809300000000, 0.0038083900000000, -0.0070125300000000 ] - [ 0.0000395900000000, 0.0011018900000000, -0.0000068700000000 ] - [ -0.0000952600000000, 0.0000480800000000, -0.0001506800000000 ] - [ -0.0000145000000000, 0.0000879300000000, -0.0000239300000000 ] - [ 0.0000464200000000, -0.0001028200000000, 0.0000392400000000 ] - [ 0.0000084100000000, 0.0000037400000000, 0.0000312700000000 ] - [ -0.0000046100000000, -0.0000359000000000, 0.0000581200000000 ] - [ 0.0000178700000000, -0.0000018900000000, -0.0001946500000000 ] - [ -0.0000182700000000, 0.0000101800000000, -0.0001015000000000 ] - [ 0.0000730900000000, -0.0002802700000000, -0.0000015700000000 ] - [ 0.0003793300000000, -0.0000184600000000, -0.0006023100000000 ] - [ 0.0014989900000000, -0.0036291500000000, -0.0000424200000000 ] - [ 0.0000196800000000, 0.0001027400000000, 0.0000371700000000 ] - [ 0.0000082700000000, 0.0000033200000000, -0.0000331700000000 ] - [ 0.0000055700000000, 0.0000470500000000, 0.0000590500000000 ] - [ 0.0000175500000000, -0.0000018000000000, 0.0001483600000000 ] - [ -0.0000183700000000, 0.0000100600000000, 0.0001807200000000 ] - [ -0.0000934900000000, 0.0003026900000000, -0.0000008800000000 ] - [ 0.0003823200000000, -0.0000195700000000, 0.0007171600000000 ] - [ -0.0008662300000000, 0.0010003500000000, -0.0000218800000000 ] - [ -0.0017404100000000, -0.0011835700000000, 0.0000361000000000 ] - [ 0.0057528800000000, 0.0031867600000000, -0.0059432000000000 ] - [ -0.0017281700000000, -0.0059817700000000, 0.0000486000000000 ] - [ 0.0057442000000000, 0.0040436600000000, 0.0068317000000000 ] - [ -0.0053219400000000, 0.0037930600000000, 0.0070164700000000 ] - [ -0.0004059400000000, -0.0002046300000000, 0.0000036900000000 ] - [ -0.0000968300000000, 0.0000520200000000, 0.0002664300000000 ] - [ -0.0000492400000000, -0.0000965200000000, -0.0000220400000000 ] - [ -0.0320017300000000, 0.0157495100000000, 0.0328524400000000 ] - [ 0.0153153500000000, -0.1185857100000000, -0.0004408900000000 ] - [ 0.0025915500000000, -0.0069732800000000, 0.0000656800000000 ] - [ 0.0006562000000000, -0.0001101900000000, -0.0012412000000000 ] - [ -0.0000652200000000, -0.0000146000000000, 0.0001986100000000 ] - [ -0.0000461600000000, 0.0001745300000000, -0.0001164800000000 ] - [ 0.0005927700000000, 0.0017284200000000, -0.0000343000000000 ] - [ -0.0020223000000000, -0.0000989700000000, -0.0052522000000000 ] - [ -0.0000647000000000, -0.0000151400000000, -0.0002682300000000 ] - [ 0.0000458300000000, -0.0002053600000000, -0.0001150900000000 ] - [ -0.0005871700000000, -0.0021623200000000, -0.0000375700000000 ] - [ -0.0020326800000000, -0.0001043700000000, 0.0050177800000000 ] - [ -0.0316852200000000, 0.0156481500000000, -0.0326078400000000 ] - [ -0.0059115100000000, 0.0146171000000000, -0.0001340500000000 ] - [ 0.0000185700000000, 0.0014534400000000, -0.0000628400000000 ] - [ 0.0006658500000000, -0.0000926200000000, 0.0010060300000000 ] - [ 0.0011053100000000, 0.0139944100000000, 0.0023001000000000 ] - [ 0.0039020500000000, -0.0105981700000000, 0.0010054500000000 ] - [ 0.0049774600000000, -0.0055829500000000, 0.0001400700000000 ] - [ 0.0085333200000000, 0.0225436800000000, -0.0086816400000000 ] - [ 0.0012143600000000, 0.0102803800000000, -0.0045197400000000 ] - [ 0.0011977600000000, 0.0101371900000000, 0.0045967500000000 ] - [ -0.0008851500000000, 0.0012466500000000, 0.0031296200000000 ] - [ 0.0001599900000000, -0.0006855300000000, 0.0007345600000000 ] - [ 0.0000598200000000, -0.0002926800000000, 0.0000463100000000 ] - [ -0.0000015700000000, 0.0005825100000000, 0.0005694000000000 ] - [ 0.0008559300000000, -0.0001795800000000, -0.0016003400000000 ] - [ 0.0004769400000000, -0.0007180100000000, -0.0090177900000000 ] - [ -0.0000527000000000, -0.0000270400000000, 0.0000491100000000 ] - [ 0.0000672100000000, 0.0000301800000000, 0.0000256300000000 ] - [ -0.0000541000000000, 0.0000575900000000, 0.0000089000000000 ] - [ 0.0000584200000000, -0.0000433500000000, 0.0000204600000000 ] - [ 0.0000426700000000, -0.0001956000000000, 0.0000675600000000 ] - [ -0.0000444700000000, -0.0003938200000000, -0.0000430100000000 ] - [ -0.0004719100000000, -0.0006378300000000, 0.0007836800000000 ] - [ 0.0011275500000000, 0.0009820700000000, 0.0013390800000000 ] - [ 0.0004104800000000, 0.0011690500000000, -0.0005497500000000 ] - [ -0.0005053000000000, -0.0013681600000000, -0.0003604400000000 ] - [ -0.0001803700000000, 0.0001074900000000, -0.0004422600000000 ] - [ 0.0000447100000000, -0.0001069800000000, -0.0002227700000000 ] - [ -0.0000696800000000, 0.0002498600000000, -0.0000102100000000 ] - [ 0.0000833200000000, -0.0002461700000000, -0.0000317300000000 ] - [ -0.0000478700000000, -0.0000251000000000, 0.0000176900000000 ] - [ 0.0000521900000000, 0.0000391200000000, 0.0000292200000000 ] - [ 0.0000634500000000, 0.0004734800000000, -0.0000387200000000 ] - [ -0.0000237300000000, 0.0002755400000000, 0.0000615400000000 ] - [ 0.0012679800000000, 0.0012049500000000, -0.0013252100000000 ] - [ -0.0006086700000000, -0.0008571300000000, -0.0007653000000000 ] - [ -0.0003981200000000, -0.0013474600000000, 0.0003973800000000 ] - [ 0.0003061600000000, 0.0011477100000000, 0.0005949000000000 ] - [ -0.0000410400000000, 0.0000922500000000, 0.0002464600000000 ] - [ -0.0000932100000000, -0.0000897900000000, 0.0004641500000000 ] - [ 0.0037714800000000, -0.0103532200000000, -0.0009870200000000 ] - [ 0.0013654200000000, 0.0137638200000000, -0.0023796900000000 ] - [ 0.0084855500000000, 0.0204150800000000, 0.0088132400000000 ] - [ 0.0050845700000000, -0.0056172200000000, -0.0001257000000000 ] - [ 0.0005191200000000, -0.0026210600000000, -0.0002449300000000 ] - [ 0.0004187300000000, -0.0028186200000000, 0.0003056000000000 ] - [ 0.0002937800000000, -0.0004856800000000, -0.0007029100000000 ] - [ -0.0010223600000000, 0.0009836300000000, -0.0030971700000000 ] - [ 0.0001057800000000, 0.0006056300000000, -0.0005517100000000 ] - [ -0.0000448200000000, -0.0003061500000000, 0.0000000000000000 ] - [ 0.0003589900000000, -0.0005272100000000, 0.0090298400000000 ] - [ 0.0009439300000000, -0.0003917600000000, 0.0016353700000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001589400000000 ] - [ 0.0026282600000000, 0.0061414600000000, 0.0001365400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022630700000000 ] - [ -0.0031314200000000, -0.0077458300000000, -0.0032460700000000 ] - [ 0.0030088100000000, -0.0075154900000000, -0.0027307200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014219800000000 ] - [ 0.0005516700000000, -0.0009383600000000, 0.0015409800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012498700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021612900000000 ] - [ 0.0000351100000000, 0.0000858100000000, 0.0011498100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015009700000000 ] - [ -0.0000219300000000, -0.0000391300000000, 0.0016641800000000 ] - [ 0.0000246500000000, -0.0000380900000000, 0.0016645100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012689000000000 ] - [ -0.0000443100000000, -0.0003308900000000, 0.0015974800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0125461200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011965100000000 ] - [ -0.0000351100000000, -0.0000858100000000, 0.0011498100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014242600000000 ] - [ 0.0000219300000000, 0.0000391300000000, 0.0016641800000000 ] - [ -0.0000246500000000, 0.0000380900000000, 0.0016645100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010873400000000 ] - [ 0.0000443100000000, 0.0003308900000000, 0.0015974800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001805300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042198100000000 ] - [ -0.0026282600000000, -0.0061414600000000, 0.0001365400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0138003900000000 ] - [ 0.0031314200000000, 0.0077458300000000, -0.0032460700000000 ] - [ -0.0030088100000000, 0.0075154900000000, -0.0027307200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032208000000000 ] - [ -0.0005516700000000, 0.0009383600000000, 0.0015409800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021385700000000 ] - [ -0.0081045000000000, 0.0347340500000000, -0.0029769500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1461504000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0533497900000000 ] - [ -0.0039943100000000, -0.0051262500000000, 0.0076600400000000 ] - [ -0.0002827700000000, 0.0002814400000000, 0.0065846500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069145200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061840100000000 ] - [ 0.0002402100000000, -0.0011243400000000, 0.0076657400000000 ] - [ 0.0002827700000000, -0.0002814400000000, 0.0065846500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074992000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073192600000000 ] - [ -0.0002402100000000, 0.0011243400000000, 0.0076657400000000 ] - [ 0.0081045000000000, -0.0347340500000000, -0.0029769500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0118797700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0077028900000000 ] - [ 0.0039943100000000, 0.0051262500000000, 0.0076600400000000 ] - [ 0.0102975700000000, 0.0107836900000000, 0.0209201300000000 ] - [ -0.0012913800000000, 0.0007789300000000, 0.0031506800000000 ] - [ 0.0033739500000000, -0.0028646600000000, 0.0087363300000000 ] - [ -0.0033463900000000, 0.0006596100000000, 0.0168068400000000 ] - [ -0.0114259600000000, -0.0003549000000000, 0.0159260100000000 ] - [ 0.0114259600000000, 0.0003549000000000, 0.0159260100000000 ] - [ 0.0022298600000000, 0.0087368600000000, -0.0064810400000000 ] - [ -0.0002876100000000, 0.0048661400000000, 0.0007426900000000 ] - [ -0.0003264500000000, -0.0008963100000000, 0.0004853600000000 ] - [ -0.0013463800000000, -0.0016721200000000, -0.0059185200000000 ] - [ 0.0003675000000000, -0.0038396100000000, -0.0035650100000000 ] - [ 0.0007328800000000, -0.0053620400000000, -0.0042725600000000 ] - [ -0.0011161400000000, 0.0011243700000000, -0.0026398300000000 ] - [ 0.0011614600000000, -0.0009715000000000, -0.0031264300000000 ] - [ -0.0007482000000000, 0.0002531500000000, -0.0026064800000000 ] - [ 0.0007349000000000, -0.0002733600000000, -0.0024787900000000 ] - [ 0.0000220300000000, 0.0000169800000000, -0.0042599800000000 ] - [ -0.0000220300000000, -0.0000169800000000, -0.0042599800000000 ] - [ 0.0009738300000000, 0.0011835600000000, -0.0027053800000000 ] - [ -0.0010600800000000, -0.0006855300000000, -0.0028726000000000 ] - [ 0.0010420400000000, -0.0001181500000000, -0.0035417700000000 ] - [ -0.0005941000000000, -0.0003213200000000, -0.0020451600000000 ] - [ -0.0002951800000000, -0.0003629000000000, -0.0049762700000000 ] - [ -0.0003331100000000, -0.0003742200000000, -0.0039115500000000 ] - [ -0.0011614600000000, 0.0009715000000000, -0.0031264300000000 ] - [ 0.0011161400000000, -0.0011243700000000, -0.0026398300000000 ] - [ -0.0007349000000000, 0.0002733600000000, -0.0024787900000000 ] - [ 0.0007482000000000, -0.0002531500000000, -0.0026064800000000 ] - [ 0.0000073900000000, 0.0000143400000000, -0.0046553600000000 ] - [ -0.0000073900000000, -0.0000143400000000, -0.0046553600000000 ] - [ 0.0010600800000000, 0.0006855300000000, -0.0028726000000000 ] - [ -0.0009738300000000, -0.0011835600000000, -0.0027053800000000 ] - [ 0.0005941000000000, 0.0003213200000000, -0.0020451600000000 ] - [ -0.0010420400000000, 0.0001181500000000, -0.0035417700000000 ] - [ 0.0003331100000000, 0.0003742200000000, -0.0039115500000000 ] - [ 0.0002951800000000, 0.0003629000000000, -0.0049762700000000 ] - [ 0.0012913800000000, -0.0007789300000000, 0.0031506800000000 ] - [ -0.0102975700000000, -0.0107836900000000, 0.0209201300000000 ] - [ 0.0033463900000000, -0.0006596100000000, 0.0168068400000000 ] - [ -0.0033739500000000, 0.0028646600000000, 0.0087363300000000 ] - [ -0.0003470400000000, 0.0000665600000000, 0.0077168600000000 ] - [ 0.0003470400000000, -0.0000665600000000, 0.0077168600000000 ] - [ 0.0002876100000000, -0.0048661400000000, 0.0007426900000000 ] - [ -0.0022298600000000, -0.0087368600000000, -0.0064810400000000 ] - [ 0.0013463800000000, 0.0016721200000000, -0.0059185200000000 ] - [ 0.0003264500000000, 0.0008963100000000, 0.0004853600000000 ] - [ -0.0007328800000000, 0.0053620400000000, -0.0042725600000000 ] - [ -0.0003675000000000, 0.0038396100000000, -0.0035650100000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0002296000000000 ] - [ -0.0026101000000000, -0.0061117100000000, -0.0001554000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023813200000000 ] - [ 0.0031464100000000, 0.0077827400000000, 0.0032345500000000 ] - [ -0.0030264300000000, 0.0075552900000000, 0.0028351700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014279100000000 ] - [ -0.0005548800000000, 0.0009405800000000, -0.0014360400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012993600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020904100000000 ] - [ -0.0000354800000000, -0.0000859500000000, -0.0011542500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013940900000000 ] - [ 0.0000220400000000, 0.0000390900000000, -0.0017166900000000 ] - [ -0.0000244500000000, 0.0000379500000000, -0.0015926300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012736400000000 ] - [ 0.0000421100000000, 0.0003294600000000, -0.0014897700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0124101300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011229300000000 ] - [ 0.0000354800000000, 0.0000859500000000, -0.0011542500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013160200000000 ] - [ -0.0000220400000000, -0.0000390900000000, -0.0017166900000000 ] - [ 0.0000244500000000, -0.0000379500000000, -0.0015926300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010929700000000 ] - [ -0.0000421100000000, -0.0003294600000000, -0.0014897700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001285400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041387700000000 ] - [ 0.0026101000000000, 0.0061117100000000, -0.0001554000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139383000000000 ] - [ -0.0031464100000000, -0.0077827400000000, 0.0032345500000000 ] - [ 0.0030264300000000, -0.0075552900000000, 0.0028351700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032461700000000 ] - [ 0.0005548800000000, -0.0009405800000000, -0.0014360400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021902500000000 ] - [ 0.0080591600000000, -0.0346222700000000, 0.0028239900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1468148900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0541976400000000 ] - [ 0.0040138500000000, 0.0051429600000000, -0.0079303500000000 ] - [ 0.0002850600000000, -0.0002835200000000, -0.0066851400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071783200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0062846500000000 ] - [ -0.0002297800000000, 0.0011225700000000, -0.0079249200000000 ] - [ -0.0002850600000000, 0.0002835200000000, -0.0066851400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0077610900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074192400000000 ] - [ 0.0002297800000000, -0.0011225700000000, -0.0079249200000000 ] - [ -0.0080591600000000, 0.0346222700000000, 0.0028239900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0116752000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076448100000000 ] - [ -0.0040138500000000, -0.0051429600000000, -0.0079303500000000 ] - [ -0.0096120000000000, -0.0106711300000000, -0.0200817700000000 ] - [ 0.0014487700000000, -0.0010089800000000, -0.0031295700000000 ] - [ -0.0035090800000000, 0.0028869800000000, -0.0087265800000000 ] - [ 0.0034500400000000, -0.0007362600000000, -0.0168225200000000 ] - [ 0.0123527100000000, 0.0005664700000000, -0.0168261400000000 ] - [ -0.0123527100000000, -0.0005664700000000, -0.0168261400000000 ] - [ -0.0020991700000000, -0.0085305700000000, 0.0065433700000000 ] - [ 0.0001502100000000, -0.0051131500000000, -0.0007260700000000 ] - [ 0.0004402800000000, 0.0009183500000000, -0.0004546600000000 ] - [ 0.0012412300000000, 0.0016521800000000, 0.0059570500000000 ] - [ -0.0004712000000000, 0.0040506700000000, 0.0036265600000000 ] - [ -0.0006079300000000, 0.0051302100000000, 0.0043180500000000 ] - [ 0.0009829200000000, -0.0009066100000000, 0.0026673900000000 ] - [ -0.0010267700000000, 0.0007514500000000, 0.0031544800000000 ] - [ 0.0006415700000000, -0.0002345200000000, 0.0026528000000000 ] - [ -0.0006287500000000, 0.0002561800000000, 0.0025247800000000 ] - [ 0.0000666000000000, 0.0001824900000000, 0.0043072400000000 ] - [ -0.0000666000000000, -0.0001824900000000, 0.0043072400000000 ] - [ -0.0008413600000000, -0.0009648600000000, 0.0027361300000000 ] - [ 0.0009256400000000, 0.0004676700000000, 0.0029008300000000 ] - [ -0.0009318700000000, 0.0001329400000000, 0.0035861900000000 ] - [ 0.0004886800000000, 0.0003032500000000, 0.0020916400000000 ] - [ 0.0002099800000000, 0.0005634300000000, 0.0050274200000000 ] - [ 0.0004219900000000, 0.0001763000000000, 0.0039558700000000 ] - [ 0.0010267700000000, -0.0007514500000000, 0.0031544800000000 ] - [ -0.0009829200000000, 0.0009066100000000, 0.0026673900000000 ] - [ 0.0006287500000000, -0.0002561800000000, 0.0025247800000000 ] - [ -0.0006415700000000, 0.0002345200000000, 0.0026528000000000 ] - [ 0.0000809000000000, 0.0001850100000000, 0.0047008500000000 ] - [ -0.0000809000000000, -0.0001850100000000, 0.0047008500000000 ] - [ -0.0009256400000000, -0.0004676700000000, 0.0029008300000000 ] - [ 0.0008413600000000, 0.0009648600000000, 0.0027361300000000 ] - [ -0.0004886800000000, -0.0003032500000000, 0.0020916400000000 ] - [ 0.0009318700000000, -0.0001329400000000, 0.0035861900000000 ] - [ -0.0004219900000000, -0.0001763000000000, 0.0039558700000000 ] - [ -0.0002099800000000, -0.0005634300000000, 0.0050274200000000 ] - [ -0.0014487700000000, 0.0010089800000000, -0.0031295700000000 ] - [ 0.0096120000000000, 0.0106711300000000, -0.0200817700000000 ] - [ -0.0034500400000000, 0.0007362600000000, -0.0168225200000000 ] - [ 0.0035090800000000, -0.0028869800000000, -0.0087265800000000 ] - [ 0.0004302000000000, 0.0001327900000000, -0.0077043100000000 ] - [ -0.0004302000000000, -0.0001327900000000, -0.0077043100000000 ] - [ -0.0001502100000000, 0.0051131500000000, -0.0007260700000000 ] - [ 0.0020991700000000, 0.0085305700000000, 0.0065433700000000 ] - [ -0.0012412300000000, -0.0016521800000000, 0.0059570500000000 ] - [ -0.0004402800000000, -0.0009183500000000, -0.0004546600000000 ] - [ 0.0006079300000000, -0.0051302100000000, 0.0043180500000000 ] - [ 0.0004712000000000, -0.0040506700000000, 0.0036265600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000008600000000, -0.0000870800000000, 0.0001103200000000 ] - [ 0.0017507500000000, -0.0013847900000000, -0.0000684500000000 ] - [ 0.0000809900000000, -0.0001538600000000, 0.0003443800000000 ] - [ 0.0004119200000000, 0.0002297800000000, 0.0005650500000000 ] - [ -0.0004233300000000, 0.0009281300000000, 0.0004451200000000 ] - [ 0.0000090500000000, -0.0000289400000000, 0.0001185600000000 ] - [ -0.0000558500000000, 0.0002301000000000, -0.0001613600000000 ] - [ 0.0000033600000000, -0.0000043000000000, -0.0001997500000000 ] - [ 0.0000873700000000, 0.0000035000000000, -0.0002899000000000 ] - [ -0.0000048000000000, -0.0000128900000000, -0.0001640200000000 ] - [ 0.0000099200000000, -0.0000045600000000, -0.0001527400000000 ] - [ -0.0000225700000000, 0.0000058300000000, -0.0002959100000000 ] - [ 0.0000265200000000, -0.0000162600000000, -0.0002193000000000 ] - [ 0.0000548300000000, -0.0000447400000000, -0.0001391000000000 ] - [ -0.0007837000000000, -0.0000233600000000, -0.0002722500000000 ] - [ 0.0037604200000000, 0.0001030100000000, -0.0014640600000000 ] - [ -0.0000042000000000, 0.0000040000000000, -0.0001226000000000 ] - [ 0.0000051600000000, 0.0000232200000000, -0.0001755000000000 ] - [ 0.0000024600000000, 0.0000009200000000, -0.0001429900000000 ] - [ 0.0000021600000000, 0.0000047000000000, -0.0002420300000000 ] - [ -0.0000019800000000, -0.0000032600000000, -0.0001784700000000 ] - [ 0.0000072400000000, 0.0000503800000000, -0.0001862000000000 ] - [ 0.0002169700000000, -0.0001647800000000, -0.0000748400000000 ] - [ 0.0000286900000000, 0.0006289600000000, 0.0000304200000000 ] - [ 0.0030925600000000, -0.0007010100000000, 0.0010820500000000 ] - [ -0.0025495200000000, 0.0002840600000000, 0.0002232000000000 ] - [ 0.0027722400000000, -0.0005866200000000, -0.0001380900000000 ] - [ -0.0010630000000000, -0.0009379500000000, 0.0006769600000000 ] - [ 0.0009109600000000, -0.0001652200000000, 0.0009080800000000 ] - [ -0.0006080100000000, -0.0000344000000000, -0.0001278100000000 ] - [ 0.0000862500000000, -0.0001045000000000, -0.0001082900000000 ] - [ -0.0001004900000000, -0.0000053500000000, -0.0003593700000000 ] - [ -0.0042373400000000, -0.0002815000000000, 0.0008693400000000 ] - [ 0.0173614000000000, 0.0013248600000000, 0.0095003100000000 ] - [ 0.0042696900000000, 0.0001946200000000, -0.0031477400000000 ] - [ 0.0004587100000000, 0.0005418600000000, -0.0010302500000000 ] - [ 0.0000377500000000, -0.0000807600000000, -0.0010069800000000 ] - [ -0.0000133400000000, 0.0000159600000000, -0.0011720000000000 ] - [ -0.0000135200000000, 0.0003561000000000, -0.0007389800000000 ] - [ 0.0039473000000000, 0.0009471700000000, -0.0022807600000000 ] - [ -0.0000451200000000, 0.0000454500000000, -0.0009923000000000 ] - [ -0.0000515000000000, -0.0000010900000000, -0.0012156100000000 ] - [ -0.0004064800000000, -0.0001896600000000, -0.0015055800000000 ] - [ -0.0009480700000000, -0.0002272100000000, -0.0003466600000000 ] - [ 0.0170445700000000, 0.0135388800000000, 0.0004937800000000 ] - [ -0.0004875700000000, 0.0038301000000000, 0.0012491400000000 ] - [ -0.0001067700000000, 0.0001659100000000, 0.0012741900000000 ] - [ -0.0006106300000000, -0.0011980100000000, -0.0011156500000000 ] - [ -0.0595774400000000, -0.0051187700000000, -0.0137843300000000 ] - [ -0.0007444300000000, 0.0002199300000000, -0.0003952000000000 ] - [ 0.0017188200000000, 0.0002798800000000, -0.0004935500000000 ] - [ 0.0004250000000000, -0.0021351500000000, -0.0024225100000000 ] - [ -0.0039844300000000, 0.0004590100000000, -0.0008265700000000 ] - [ 0.0066145900000000, 0.0002188400000000, 0.0117755100000000 ] - [ -0.0006583700000000, -0.0009837700000000, 0.0005232500000000 ] - [ 0.0000461200000000, -0.0008533400000000, -0.0001844900000000 ] - [ 0.0001252700000000, 0.0002715500000000, -0.0001051800000000 ] - [ 0.0001423500000000, 0.0004116100000000, 0.0017953800000000 ] - [ 0.0016566600000000, 0.0015703300000000, 0.0005769000000000 ] - [ 0.0004771100000000, -0.0008164500000000, -0.0008504500000000 ] - [ 0.0000896100000000, -0.0000519000000000, 0.0003966200000000 ] - [ -0.0000770000000000, 0.0000137600000000, 0.0004431600000000 ] - [ 0.0000467400000000, -0.0000129600000000, 0.0003962700000000 ] - [ -0.0000573700000000, 0.0000400000000000, 0.0004039800000000 ] - [ 0.0000781600000000, 0.0000619100000000, 0.0006411600000000 ] - [ -0.0000901200000000, -0.0001956500000000, 0.0006748700000000 ] - [ -0.0006579700000000, -0.0004589400000000, 0.0009211600000000 ] - [ -0.0003206400000000, -0.0001422500000000, 0.0001457200000000 ] - [ 0.0006486500000000, 0.0002685600000000, 0.0004685600000000 ] - [ 0.0002642900000000, -0.0001734600000000, 0.0002412300000000 ] - [ -0.0000005600000000, 0.0001760100000000, 0.0006919700000000 ] - [ 0.0000891400000000, -0.0000463600000000, 0.0005754500000000 ] - [ 0.0001020100000000, 0.0000011500000000, 0.0005157300000000 ] - [ -0.0000848100000000, 0.0000382200000000, 0.0003947600000000 ] - [ 0.0000430000000000, -0.0000382900000000, 0.0003746300000000 ] - [ -0.0000445700000000, 0.0000213500000000, 0.0003898700000000 ] - [ 0.0000003000000000, 0.0001191900000000, 0.0006179700000000 ] - [ 0.0000077000000000, -0.0000660100000000, 0.0007766700000000 ] - [ 0.0002492600000000, 0.0002513700000000, 0.0001589500000000 ] - [ 0.0000473000000000, -0.0000241500000000, 0.0003397200000000 ] - [ -0.0002601000000000, -0.0001563100000000, 0.0002371000000000 ] - [ -0.0003565700000000, 0.0000908500000000, 0.0012751500000000 ] - [ -0.0001073500000000, 0.0000444700000000, 0.0005804200000000 ] - [ 0.0000327000000000, -0.0001775300000000, 0.0007341900000000 ] - [ 0.0007821400000000, -0.0004909600000000, -0.0003260900000000 ] - [ 0.0095209500000000, -0.0002217100000000, -0.0017103000000000 ] - [ -0.0016863100000000, 0.0020536100000000, 0.0004913000000000 ] - [ 0.0025447200000000, -0.0101203700000000, -0.0047869100000000 ] - [ 0.0003912400000000, 0.0000119500000000, -0.0009951500000000 ] - [ -0.0003302000000000, -0.0001404900000000, -0.0012384100000000 ] - [ 0.0002510500000000, 0.0008590800000000, -0.0004350600000000 ] - [ -0.0003197700000000, 0.0009977400000000, 0.0006671200000000 ] - [ -0.0001013700000000, -0.0001103800000000, 0.0003047100000000 ] - [ -0.0000909200000000, -0.0001613200000000, -0.0000949900000000 ] - [ -0.0008242600000000, 0.0043591200000000, -0.0036641600000000 ] - [ 0.0000790800000000, -0.0071583400000000, 0.0057285100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000063100000000, 0.0000855400000000, -0.0000387600000000 ] - [ -0.0017560800000000, 0.0013891500000000, 0.0000647500000000 ] - [ -0.0000784200000000, 0.0001484000000000, -0.0002306000000000 ] - [ -0.0004157400000000, -0.0002319700000000, -0.0006125600000000 ] - [ 0.0004306400000000, -0.0009236100000000, -0.0003702500000000 ] - [ -0.0000091800000000, 0.0000286800000000, -0.0001210700000000 ] - [ 0.0000555400000000, -0.0002301500000000, 0.0002758200000000 ] - [ -0.0000082600000000, 0.0000010200000000, 0.0001501100000000 ] - [ -0.0000830000000000, 0.0000002500000000, 0.0003626700000000 ] - [ 0.0000048400000000, 0.0000133200000000, 0.0001600700000000 ] - [ -0.0000084400000000, 0.0000044100000000, 0.0002661500000000 ] - [ 0.0000197200000000, -0.0000092800000000, 0.0002465900000000 ] - [ -0.0000205700000000, 0.0000206600000000, 0.0002945500000000 ] - [ -0.0000550900000000, 0.0000459600000000, 0.0001350600000000 ] - [ 0.0007810200000000, 0.0000237600000000, 0.0003883600000000 ] - [ -0.0039133000000000, -0.0000730300000000, 0.0015902100000000 ] - [ 0.0000083800000000, -0.0000000500000000, 0.0001973500000000 ] - [ -0.0000052600000000, -0.0000227500000000, 0.0001723700000000 ] - [ -0.0000012600000000, -0.0000013400000000, 0.0002582300000000 ] - [ -0.0000055800000000, -0.0000083500000000, 0.0001924400000000 ] - [ 0.0000082100000000, 0.0000073600000000, 0.0002523100000000 ] - [ -0.0000068800000000, -0.0000502700000000, 0.0001823900000000 ] - [ -0.0002173200000000, 0.0001658100000000, 0.0001874000000000 ] - [ -0.0000349600000000, -0.0006356800000000, -0.0000812100000000 ] - [ -0.0028727300000000, 0.0007375000000000, -0.0007622300000000 ] - [ 0.0025404700000000, -0.0002677800000000, -0.0002240900000000 ] - [ -0.0025470200000000, 0.0006257400000000, -0.0000015200000000 ] - [ 0.0010584700000000, 0.0009346000000000, -0.0007296900000000 ] - [ -0.0009032100000000, 0.0001657200000000, -0.0008401100000000 ] - [ 0.0006057200000000, 0.0000349700000000, 0.0001222200000000 ] - [ -0.0000866500000000, 0.0001045500000000, 0.0002205900000000 ] - [ 0.0000953700000000, 0.0000019000000000, 0.0003095800000000 ] - [ 0.0042375500000000, 0.0002553900000000, -0.0009476500000000 ] - [ -0.0180103600000000, -0.0011412500000000, -0.0104049000000000 ] - [ -0.0042703800000000, -0.0001929400000000, 0.0030512200000000 ] - [ -0.0004571900000000, -0.0005391000000000, 0.0007848800000000 ] - [ -0.0000366300000000, 0.0000793700000000, 0.0009253700000000 ] - [ 0.0000141800000000, -0.0000159700000000, 0.0009261600000000 ] - [ 0.0000138000000000, -0.0003592100000000, 0.0006564200000000 ] - [ -0.0039375400000000, -0.0009595300000000, 0.0020487500000000 ] - [ 0.0000461800000000, -0.0000444900000000, 0.0009108000000000 ] - [ 0.0000528900000000, 0.0000000500000000, 0.0009718800000000 ] - [ 0.0004133600000000, 0.0001929800000000, 0.0014242900000000 ] - [ 0.0009497600000000, 0.0002265500000000, 0.0000914600000000 ] - [ -0.0169604600000000, -0.0132914100000000, -0.0005618800000000 ] - [ 0.0004838300000000, -0.0038425000000000, -0.0014890800000000 ] - [ 0.0001087300000000, -0.0001670900000000, -0.0013564600000000 ] - [ 0.0006102800000000, 0.0011961600000000, 0.0008699100000000 ] - [ 0.0596613100000000, 0.0048777300000000, 0.0144016900000000 ] - [ 0.0008842000000000, -0.0004185900000000, 0.0004125200000000 ] - [ -0.0018344900000000, -0.0002547200000000, 0.0005273600000000 ] - [ -0.0003227000000000, 0.0020983100000000, 0.0024537400000000 ] - [ 0.0040957300000000, -0.0002690600000000, 0.0008711400000000 ] - [ -0.0067400000000000, -0.0004258300000000, -0.0117766600000000 ] - [ 0.0007936300000000, 0.0012000900000000, -0.0004993800000000 ] - [ -0.0001804900000000, 0.0006323900000000, 0.0002070800000000 ] - [ -0.0000179400000000, -0.0002546100000000, 0.0001462800000000 ] - [ -0.0002517100000000, -0.0004302000000000, -0.0017565100000000 ] - [ -0.0017497000000000, -0.0013708000000000, -0.0005377600000000 ] - [ -0.0003868800000000, 0.0006229200000000, 0.0008944100000000 ] - [ -0.0002232000000000, 0.0002680100000000, -0.0003753300000000 ] - [ 0.0002117700000000, -0.0002325500000000, -0.0004203300000000 ] - [ -0.0001511700000000, 0.0000319900000000, -0.0003541900000000 ] - [ 0.0001628400000000, -0.0000568700000000, -0.0003609500000000 ] - [ 0.0000093600000000, 0.0001369000000000, -0.0006073100000000 ] - [ 0.0000038200000000, -0.0000024800000000, -0.0006439400000000 ] - [ 0.0007943800000000, 0.0006775600000000, -0.0009000000000000 ] - [ 0.0001854500000000, -0.0000760700000000, -0.0001232800000000 ] - [ -0.0005448400000000, -0.0002522800000000, -0.0004198200000000 ] - [ -0.0003684800000000, 0.0001590300000000, -0.0001988000000000 ] - [ -0.0000858400000000, 0.0000229100000000, -0.0006625900000000 ] - [ -0.0000006000000000, -0.0001513400000000, -0.0005449500000000 ] - [ -0.0002368500000000, 0.0002172900000000, -0.0004954600000000 ] - [ 0.0002198500000000, -0.0002555400000000, -0.0003720900000000 ] - [ -0.0001475600000000, 0.0000559500000000, -0.0003324300000000 ] - [ 0.0001503100000000, -0.0000387000000000, -0.0003463400000000 ] - [ 0.0000875600000000, 0.0000785700000000, -0.0005848300000000 ] - [ -0.0000948800000000, -0.0001330100000000, -0.0007501600000000 ] - [ -0.0001170900000000, -0.0000374400000000, -0.0001347600000000 ] - [ -0.0001793300000000, -0.0001938600000000, -0.0003144100000000 ] - [ 0.0003655500000000, 0.0001775600000000, -0.0001930300000000 ] - [ 0.0002460000000000, -0.0001072700000000, -0.0012446000000000 ] - [ 0.0000222200000000, 0.0001531500000000, -0.0005510400000000 ] - [ 0.0000547200000000, -0.0000216400000000, -0.0007030600000000 ] - [ -0.0009193700000000, 0.0007188400000000, 0.0003463300000000 ] - [ -0.0093563600000000, 0.0000288300000000, 0.0016663300000000 ] - [ 0.0015803300000000, -0.0020223300000000, -0.0005006400000000 ] - [ -0.0024305800000000, 0.0100709200000000, 0.0047751300000000 ] - [ -0.0003008000000000, 0.0001874200000000, 0.0010259900000000 ] - [ 0.0002421200000000, -0.0000577600000000, 0.0012705800000000 ] - [ -0.0001152800000000, -0.0006385200000000, 0.0004567300000000 ] - [ 0.0001865800000000, -0.0012176600000000, -0.0006413200000000 ] - [ 0.0002090800000000, 0.0001251700000000, -0.0002610600000000 ] - [ -0.0000157000000000, 0.0001426600000000, 0.0001352600000000 ] - [ 0.0007344000000000, -0.0041687700000000, 0.0037280900000000 ] - [ 0.0000268900000000, 0.0069216600000000, -0.0056299600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001081200000000, -0.0022178600000000, -0.0002234100000000 ] - [ -0.0000348300000000, -0.0066106900000000, -0.0001800900000000 ] - [ -0.0000453000000000, -0.0019288200000000, -0.0000291900000000 ] - [ -0.0000792400000000, -0.0009386500000000, 0.0008568100000000 ] - [ 0.0001831500000000, -0.0008593700000000, 0.0005149500000000 ] - [ -0.0000016300000000, -0.0002119800000000, -0.0002772800000000 ] - [ 0.0000723900000000, -0.0002072300000000, 0.0002879200000000 ] - [ 0.0000006800000000, -0.0000241200000000, 0.0001213200000000 ] - [ -0.0000362500000000, 0.0000273500000000, 0.0003373100000000 ] - [ 0.0000055700000000, 0.0000232700000000, 0.0001408600000000 ] - [ 0.0000126500000000, 0.0000318400000000, 0.0002286600000000 ] - [ 0.0000227900000000, 0.0000408900000000, 0.0004062500000000 ] - [ -0.0000235700000000, 0.0000378300000000, 0.0004409400000000 ] - [ -0.0000148500000000, 0.0003435500000000, 0.0000389700000000 ] - [ -0.0000506000000000, 0.0004088500000000, 0.0015668800000000 ] - [ 0.0013001800000000, 0.0042455100000000, -0.0022935700000000 ] - [ -0.0000018100000000, -0.0000253600000000, 0.0001677100000000 ] - [ -0.0000078700000000, -0.0000280300000000, 0.0001514800000000 ] - [ -0.0000069300000000, -0.0000321700000000, 0.0002477900000000 ] - [ -0.0000234000000000, -0.0000357800000000, -0.0000051100000000 ] - [ 0.0000253700000000, -0.0000389600000000, 0.0000735700000000 ] - [ 0.0000392200000000, -0.0003467400000000, 0.0002041600000000 ] - [ 0.0000029000000000, -0.0006466900000000, -0.0013806100000000 ] - [ 0.0001012200000000, -0.0021310800000000, -0.0002154900000000 ] - [ -0.0010281800000000, 0.0040806900000000, -0.0017611000000000 ] - [ 0.0000550200000000, 0.0007237800000000, -0.0003501900000000 ] - [ -0.0005724500000000, 0.0037827000000000, 0.0009777000000000 ] - [ 0.0001211500000000, 0.0011858300000000, -0.0019311600000000 ] - [ -0.0001147300000000, 0.0006270700000000, -0.0015566700000000 ] - [ 0.0003162600000000, 0.0002233100000000, 0.0003878800000000 ] - [ -0.0000819700000000, 0.0001374800000000, 0.0001562400000000 ] - [ 0.0000402400000000, 0.0000243800000000, 0.0002790200000000 ] - [ 0.0004700900000000, -0.0058277300000000, 0.0000521800000000 ] - [ 0.0058645300000000, 0.0138944400000000, 0.0106150300000000 ] - [ -0.0021572800000000, 0.0006291900000000, 0.0036052200000000 ] - [ -0.0005491000000000, -0.0007435800000000, 0.0009445600000000 ] - [ -0.0000462800000000, 0.0001243500000000, 0.0007925400000000 ] - [ 0.0000455800000000, -0.0001358900000000, 0.0008850700000000 ] - [ -0.0002480600000000, -0.0023131200000000, 0.0010946800000000 ] - [ 0.0003188100000000, 0.0011019700000000, 0.0084754500000000 ] - [ 0.0000596200000000, -0.0001030900000000, 0.0008082900000000 ] - [ -0.0000668200000000, 0.0001397600000000, 0.0007330600000000 ] - [ -0.0000196200000000, 0.0021852400000000, 0.0000795600000000 ] - [ -0.0000215200000000, -0.0005798900000000, -0.0051159300000000 ] - [ -0.0005665000000000, 0.0767489100000000, -0.0050894800000000 ] - [ 0.0022002200000000, -0.0104395400000000, -0.0010049300000000 ] - [ -0.0000155800000000, -0.0007015900000000, -0.0016130400000000 ] - [ 0.0005829700000000, 0.0010846400000000, 0.0004480500000000 ] - [ -0.0050857500000000, -0.1115574800000000, -0.0018007200000000 ] - [ 0.0003953400000000, 0.0082759000000000, 0.0010043200000000 ] - [ 0.0017170300000000, 0.0076899900000000, -0.0020501300000000 ] - [ -0.0022559300000000, -0.0006945500000000, -0.0015317200000000 ] - [ 0.0005148900000000, -0.0003759600000000, -0.0015738400000000 ] - [ -0.0035306000000000, 0.0000278200000000, -0.0086026500000000 ] - [ 0.0006309000000000, 0.0012364600000000, -0.0008731300000000 ] - [ -0.0001513200000000, 0.0009201000000000, -0.0000657200000000 ] - [ -0.0000158800000000, -0.0001142200000000, 0.0001889700000000 ] - [ -0.0002665200000000, -0.0005338100000000, -0.0014731200000000 ] - [ 0.0028790800000000, 0.0032092200000000, 0.0031312600000000 ] - [ -0.0032978600000000, 0.0030966800000000, 0.0032222200000000 ] - [ -0.0002254400000000, 0.0003161900000000, -0.0003514000000000 ] - [ 0.0001889300000000, -0.0002377600000000, -0.0003721800000000 ] - [ -0.0001405500000000, -0.0000239900000000, -0.0003648500000000 ] - [ 0.0001590200000000, -0.0000558100000000, -0.0003720200000000 ] - [ 0.0000188000000000, 0.0004686000000000, -0.0006106200000000 ] - [ 0.0000028200000000, 0.0003062600000000, -0.0006427500000000 ] - [ 0.0011577600000000, 0.0012429300000000, -0.0017478600000000 ] - [ -0.0011722200000000, -0.0017296300000000, -0.0016752700000000 ] - [ -0.0002223900000000, -0.0013054700000000, 0.0004923400000000 ] - [ 0.0001394600000000, 0.0017864600000000, -0.0002839800000000 ] - [ -0.0000565100000000, 0.0000064900000000, -0.0005201200000000 ] - [ -0.0000242900000000, -0.0001661400000000, -0.0003938000000000 ] - [ -0.0001742700000000, 0.0001178200000000, -0.0003793600000000 ] - [ 0.0002124700000000, -0.0002066700000000, -0.0003294300000000 ] - [ -0.0001439100000000, 0.0001008300000000, -0.0002511600000000 ] - [ 0.0001244800000000, -0.0000217600000000, -0.0002489200000000 ] - [ 0.0000109700000000, -0.0003058200000000, -0.0004883800000000 ] - [ -0.0000277100000000, -0.0004575900000000, -0.0003395100000000 ] - [ -0.0006831800000000, -0.0004511500000000, 0.0007525400000000 ] - [ 0.0006765000000000, 0.0009244000000000, 0.0006966200000000 ] - [ 0.0003780100000000, 0.0014824700000000, -0.0005374300000000 ] - [ -0.0000260400000000, -0.0025049200000000, 0.0011535000000000 ] - [ 0.0000008100000000, 0.0001680700000000, -0.0005227900000000 ] - [ 0.0000842600000000, -0.0000110900000000, -0.0006768000000000 ] - [ -0.0006781600000000, 0.0040874400000000, -0.0004288300000000 ] - [ -0.0000612400000000, -0.0006600700000000, 0.0009754900000000 ] - [ 0.0072060300000000, -0.0023569300000000, 0.0071237800000000 ] - [ -0.0048038500000000, 0.0069599400000000, 0.0051526400000000 ] - [ 0.0000269000000000, 0.0010537100000000, 0.0013501300000000 ] - [ -0.0000531600000000, 0.0005066000000000, 0.0013586800000000 ] - [ -0.0000766900000000, -0.0004431600000000, 0.0007632100000000 ] - [ -0.0000355900000000, -0.0017269900000000, -0.0000590600000000 ] - [ 0.0002512700000000, 0.0000884000000000, -0.0006101100000000 ] - [ -0.0000019300000000, 0.0002850100000000, 0.0001938600000000 ] - [ 0.0029211300000000, 0.0037650400000000, -0.0054374900000000 ] - [ -0.0024039700000000, 0.0030933200000000, -0.0050373100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001125300000000, 0.0022347800000000, 0.0002961400000000 ] - [ 0.0000262600000000, 0.0067431600000000, 0.0001770200000000 ] - [ 0.0000456400000000, 0.0019399900000000, 0.0001478900000000 ] - [ 0.0000755400000000, 0.0009383100000000, -0.0008920500000000 ] - [ -0.0001782700000000, 0.0008798700000000, -0.0004351900000000 ] - [ 0.0000002900000000, 0.0002133300000000, 0.0002796600000000 ] - [ -0.0000739200000000, 0.0002103100000000, -0.0001771700000000 ] - [ -0.0000060300000000, 0.0000211400000000, -0.0001727800000000 ] - [ 0.0000409400000000, -0.0000234800000000, -0.0002661600000000 ] - [ -0.0000060400000000, -0.0000229800000000, -0.0001465300000000 ] - [ -0.0000116900000000, -0.0000320700000000, -0.0001181200000000 ] - [ -0.0000263700000000, -0.0000447700000000, -0.0004596300000000 ] - [ 0.0000293400000000, -0.0000337100000000, -0.0003711800000000 ] - [ 0.0000137700000000, -0.0003439900000000, -0.0000440700000000 ] - [ 0.0000500300000000, -0.0004131000000000, -0.0014710800000000 ] - [ -0.0013125700000000, -0.0042457200000000, 0.0022577000000000 ] - [ 0.0000056200000000, 0.0000296200000000, -0.0000948700000000 ] - [ 0.0000074300000000, 0.0000290300000000, -0.0001566500000000 ] - [ 0.0000076800000000, 0.0000320900000000, -0.0001360700000000 ] - [ 0.0000198500000000, 0.0000326900000000, -0.0000463100000000 ] - [ -0.0000200500000000, 0.0000438600000000, -0.0000006000000000 ] - [ -0.0000393600000000, 0.0003492300000000, -0.0002107900000000 ] - [ -0.0000041300000000, 0.0006482800000000, 0.0014893900000000 ] - [ -0.0001076300000000, 0.0021417300000000, 0.0001662500000000 ] - [ 0.0010277200000000, -0.0040885600000000, 0.0018406700000000 ] - [ -0.0000530000000000, -0.0007384600000000, 0.0003506200000000 ] - [ 0.0005582000000000, -0.0037847400000000, -0.0008579900000000 ] - [ -0.0001234800000000, -0.0012041800000000, 0.0019075200000000 ] - [ 0.0001186200000000, -0.0006320800000000, 0.0016433700000000 ] - [ -0.0003248000000000, -0.0002235900000000, -0.0003963500000000 ] - [ 0.0000820500000000, -0.0001386300000000, -0.0000460600000000 ] - [ -0.0000469900000000, -0.0000279200000000, -0.0003327500000000 ] - [ -0.0004530800000000, 0.0058729400000000, -0.0001303400000000 ] - [ -0.0058257700000000, -0.0138661000000000, -0.0108415000000000 ] - [ 0.0022067200000000, -0.0006323900000000, -0.0037433900000000 ] - [ 0.0005564500000000, 0.0007530800000000, -0.0012021600000000 ] - [ 0.0000474800000000, -0.0001273600000000, -0.0008866600000000 ] - [ -0.0000454800000000, 0.0001367500000000, -0.0011460400000000 ] - [ 0.0002480500000000, 0.0023236000000000, -0.0011928400000000 ] - [ -0.0003226700000000, -0.0011299300000000, -0.0087909300000000 ] - [ -0.0000599200000000, 0.0001053500000000, -0.0009022300000000 ] - [ 0.0000681800000000, -0.0001415500000000, -0.0009898900000000 ] - [ 0.0000282000000000, -0.0021959900000000, -0.0001623600000000 ] - [ 0.0000255000000000, 0.0005920800000000, 0.0048653500000000 ] - [ 0.0006093600000000, -0.0822861100000000, 0.0051569300000000 ] - [ -0.0021975200000000, 0.0105068900000000, 0.0007825200000000 ] - [ 0.0000212900000000, 0.0007046100000000, 0.0015500600000000 ] - [ -0.0005902800000000, -0.0011016400000000, -0.0007035100000000 ] - [ 0.0049061600000000, 0.1172037000000000, 0.0016214200000000 ] - [ -0.0002438800000000, -0.0084792600000000, -0.0010046100000000 ] - [ -0.0018030700000000, -0.0076617200000000, 0.0020714000000000 ] - [ 0.0022912300000000, 0.0006823700000000, 0.0015173900000000 ] - [ -0.0004486700000000, 0.0005772600000000, 0.0016149000000000 ] - [ 0.0035163900000000, -0.0001997600000000, 0.0087934500000000 ] - [ -0.0005048100000000, -0.0010366800000000, 0.0009039000000000 ] - [ 0.0000173300000000, -0.0011513000000000, 0.0000860600000000 ] - [ 0.0001236700000000, 0.0001342000000000, -0.0001493000000000 ] - [ 0.0001609100000000, 0.0005212200000000, 0.0015373900000000 ] - [ -0.0029475600000000, -0.0030159100000000, -0.0030916800000000 ] - [ 0.0033618800000000, -0.0032959000000000, -0.0031770100000000 ] - [ 0.0000940800000000, -0.0001024300000000, 0.0003787300000000 ] - [ -0.0000567500000000, 0.0000205500000000, 0.0004011500000000 ] - [ 0.0000369200000000, 0.0000431600000000, 0.0004126700000000 ] - [ -0.0000555200000000, 0.0000402100000000, 0.0004209200000000 ] - [ 0.0000692600000000, -0.0002718400000000, 0.0006542800000000 ] - [ -0.0000906200000000, -0.0005063800000000, 0.0006840000000000 ] - [ -0.0010255800000000, -0.0010303900000000, 0.0017846600000000 ] - [ 0.0010430700000000, 0.0015255500000000, 0.0017141600000000 ] - [ 0.0003265200000000, 0.0013302300000000, -0.0004518400000000 ] - [ -0.0002451000000000, -0.0018164700000000, 0.0003334000000000 ] - [ -0.0000301200000000, 0.0001936700000000, 0.0005577600000000 ] - [ 0.0001130500000000, -0.0000305300000000, 0.0004313400000000 ] - [ 0.0000410300000000, 0.0000999500000000, 0.0004062000000000 ] - [ -0.0000804500000000, -0.0000085800000000, 0.0003579300000000 ] - [ 0.0000403100000000, -0.0000843600000000, 0.0002984900000000 ] - [ -0.0000203000000000, 0.0000048200000000, 0.0002975100000000 ] - [ 0.0000774400000000, 0.0005061300000000, 0.0005296400000000 ] - [ -0.0000607100000000, 0.0002610600000000, 0.0003722800000000 ] - [ 0.0008151100000000, 0.0006647000000000, -0.0007275300000000 ] - [ -0.0008098900000000, -0.0011473700000000, -0.0006698700000000 ] - [ -0.0002739300000000, -0.0014661700000000, 0.0005871800000000 ] - [ -0.0000859200000000, 0.0024945300000000, -0.0011326100000000 ] - [ -0.0000873400000000, 0.0000287300000000, 0.0005597100000000 ] - [ 0.0000025800000000, -0.0001890800000000, 0.0007176500000000 ] - [ 0.0005308000000000, -0.0038760600000000, 0.0004398100000000 ] - [ 0.0001900100000000, 0.0003933500000000, -0.0009942000000000 ] - [ -0.0074663200000000, 0.0023384800000000, -0.0072359600000000 ] - [ 0.0050144000000000, -0.0070629600000000, -0.0052172200000000 ] - [ 0.0000545300000000, -0.0008660000000000, -0.0013333800000000 ] - [ -0.0000300600000000, -0.0007098000000000, -0.0013345300000000 ] - [ 0.0002134400000000, 0.0006722200000000, -0.0007497100000000 ] - [ -0.0001022500000000, 0.0015280100000000, 0.0000838300000000 ] - [ -0.0001469500000000, -0.0000740700000000, 0.0006588400000000 ] - [ -0.0001054400000000, -0.0003049800000000, -0.0001531500000000 ] - [ -0.0030851300000000, -0.0035713000000000, 0.0056088800000000 ] - [ 0.0025625400000000, -0.0033085100000000, 0.0051988600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000666800000000, 0.0009274600000000, 0.0008868200000000 ] - [ -0.0001362800000000, -0.0017456600000000, 0.0025558500000000 ] - [ 0.0000810700000000, -0.0001457200000000, 0.0007320500000000 ] - [ 0.0000727100000000, 0.0006580200000000, 0.0001253100000000 ] - [ -0.0001783000000000, 0.0011024900000000, 0.0002355200000000 ] - [ -0.0000059800000000, -0.0000240100000000, -0.0000197700000000 ] - [ -0.0000842300000000, 0.0002528600000000, -0.0005077200000000 ] - [ -0.0000010100000000, -0.0000030600000000, -0.0006000400000000 ] - [ 0.0000674000000000, 0.0000026500000000, -0.0007272100000000 ] - [ -0.0000019400000000, -0.0000048200000000, -0.0004546700000000 ] - [ 0.0000376300000000, -0.0000107800000000, -0.0005290900000000 ] - [ 0.0000375100000000, 0.0000968500000000, -0.0007598500000000 ] - [ -0.0000397900000000, 0.0000429400000000, -0.0006542400000000 ] - [ 0.0002092800000000, -0.0001338600000000, -0.0006089800000000 ] - [ -0.0000080100000000, 0.0000222200000000, -0.0008738200000000 ] - [ 0.0008574600000000, -0.0011066700000000, 0.0025497800000000 ] - [ 0.0000004900000000, 0.0000041600000000, -0.0005068300000000 ] - [ 0.0000021400000000, 0.0000129900000000, -0.0004587600000000 ] - [ 0.0000017000000000, 0.0000104500000000, -0.0004630100000000 ] - [ -0.0000387100000000, -0.0000416600000000, -0.0005844800000000 ] - [ 0.0000410100000000, -0.0000933100000000, -0.0005265300000000 ] - [ -0.0000112200000000, 0.0001479100000000, -0.0003821200000000 ] - [ 0.0000198200000000, -0.0008763500000000, -0.0002968900000000 ] - [ 0.0000711600000000, 0.0008888500000000, 0.0007873500000000 ] - [ 0.0005268300000000, -0.0008281900000000, 0.0042649000000000 ] - [ 0.0000369600000000, 0.0001699100000000, 0.0026928200000000 ] - [ -0.0041105900000000, -0.0001537800000000, 0.0068610200000000 ] - [ -0.0002067400000000, -0.0010675500000000, -0.0000175500000000 ] - [ 0.0000831100000000, -0.0008172600000000, -0.0002155400000000 ] - [ -0.0005471900000000, 0.0000154500000000, -0.0007162500000000 ] - [ 0.0000963000000000, -0.0001396200000000, -0.0004670700000000 ] - [ -0.0000768500000000, -0.0000055900000000, -0.0008099600000000 ] - [ -0.0000793000000000, 0.0007439900000000, 0.0067901500000000 ] - [ 0.0102883900000000, 0.0024057800000000, 0.0200972200000000 ] - [ 0.0036347200000000, 0.0000872600000000, -0.0059445300000000 ] - [ 0.0006307400000000, 0.0007733100000000, -0.0028453600000000 ] - [ 0.0000168300000000, 0.0000045800000000, -0.0026686300000000 ] - [ -0.0000099400000000, 0.0000407900000000, -0.0027764600000000 ] - [ 0.0001094500000000, 0.0008701500000000, -0.0022180100000000 ] - [ 0.0002517400000000, 0.0031282900000000, -0.0066392600000000 ] - [ -0.0000293000000000, -0.0000152900000000, -0.0026331800000000 ] - [ -0.0001926700000000, -0.0000175500000000, -0.0032647400000000 ] - [ -0.0018337100000000, -0.0010066300000000, -0.0038690900000000 ] - [ -0.0001694700000000, -0.0007222600000000, 0.0006164900000000 ] - [ -0.0005660400000000, 0.0127002900000000, 0.0232033600000000 ] - [ -0.0001849200000000, -0.0010050200000000, 0.0030241100000000 ] - [ 0.0000336500000000, -0.0000362100000000, 0.0000728300000000 ] - [ -0.0006721100000000, -0.0013328500000000, -0.0030118200000000 ] - [ -0.0139564300000000, -0.0018157000000000, -0.0564312400000000 ] - [ 0.0004741300000000, -0.0011089500000000, -0.0027227500000000 ] - [ -0.0009166500000000, -0.0006851700000000, -0.0018826500000000 ] - [ -0.0002214000000000, -0.0025116000000000, -0.0033916100000000 ] - [ 0.0013782300000000, 0.0000475100000000, 0.0003879900000000 ] - [ 0.0046156900000000, -0.0000318800000000, 0.0132098800000000 ] - [ -0.0008445500000000, -0.0016554400000000, 0.0013284800000000 ] - [ 0.0002600800000000, -0.0007925200000000, 0.0004061900000000 ] - [ -0.0000160800000000, 0.0002550400000000, 0.0003845600000000 ] - [ 0.0003604600000000, 0.0005221500000000, 0.0025745400000000 ] - [ 0.0021505800000000, 0.0013960200000000, -0.0021458500000000 ] - [ -0.0023055500000000, 0.0016299200000000, -0.0022231600000000 ] - [ 0.0003191000000000, -0.0002567700000000, 0.0010684000000000 ] - [ -0.0003647700000000, 0.0002777100000000, 0.0012119600000000 ] - [ 0.0002374200000000, -0.0001268100000000, 0.0010688500000000 ] - [ -0.0002181000000000, 0.0000458100000000, 0.0010290600000000 ] - [ 0.0000028700000000, -0.0000290300000000, 0.0015694500000000 ] - [ -0.0000090200000000, -0.0002609400000000, 0.0015863500000000 ] - [ -0.0004421900000000, -0.0007794300000000, 0.0013262500000000 ] - [ 0.0005860500000000, -0.0000417200000000, 0.0013956900000000 ] - [ 0.0002717500000000, 0.0008581600000000, 0.0009311700000000 ] - [ -0.0000031200000000, -0.0006992600000000, 0.0005923700000000 ] - [ -0.0000156200000000, 0.0002011900000000, 0.0018249700000000 ] - [ 0.0001093700000000, -0.0000674300000000, 0.0016956100000000 ] - [ 0.0004385200000000, -0.0002840300000000, 0.0013177600000000 ] - [ -0.0003166300000000, 0.0002348600000000, 0.0010662100000000 ] - [ 0.0001866200000000, -0.0000508800000000, 0.0009648700000000 ] - [ -0.0002290400000000, 0.0001546900000000, 0.0010176600000000 ] - [ 0.0000562400000000, 0.0002671500000000, 0.0016845000000000 ] - [ -0.0000061100000000, 0.0000309000000000, 0.0024476600000000 ] - [ 0.0005154300000000, 0.0008681000000000, 0.0004516700000000 ] - [ -0.0002633300000000, -0.0000328800000000, 0.0004053200000000 ] - [ -0.0002403600000000, -0.0010056300000000, 0.0006340800000000 ] - [ 0.0016417700000000, -0.0002913600000000, 0.0051723200000000 ] - [ -0.0001287100000000, 0.0000639500000000, 0.0016584200000000 ] - [ 0.0000312300000000, -0.0002037300000000, 0.0018527600000000 ] - [ -0.0004044000000000, -0.0003217600000000, -0.0022947300000000 ] - [ 0.0017596900000000, -0.0011094800000000, -0.0087704000000000 ] - [ -0.0001774100000000, 0.0024397300000000, -0.0037122800000000 ] - [ -0.0015383800000000, 0.0053692400000000, -0.0025153000000000 ] - [ 0.0004609500000000, 0.0001980100000000, -0.0008654200000000 ] - [ -0.0003153200000000, -0.0001321900000000, -0.0006597000000000 ] - [ -0.0000793400000000, 0.0008498300000000, 0.0004537600000000 ] - [ 0.0000662700000000, 0.0015826200000000, 0.0013985500000000 ] - [ -0.0003593000000000, -0.0002565200000000, 0.0011898800000000 ] - [ 0.0000584200000000, -0.0001094400000000, 0.0004518200000000 ] - [ -0.0027110600000000, -0.0087967800000000, 0.0018536000000000 ] - [ 0.0021448200000000, -0.0076112400000000, 0.0015583800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000711900000000, -0.0009259300000000, -0.0008136200000000 ] - [ 0.0001362800000000, 0.0017498500000000, -0.0025638900000000 ] - [ -0.0000795800000000, 0.0001405800000000, -0.0006179900000000 ] - [ -0.0000759600000000, -0.0006626900000000, -0.0001744300000000 ] - [ 0.0001849100000000, -0.0010968400000000, -0.0001612700000000 ] - [ 0.0000053900000000, 0.0000236700000000, 0.0000157400000000 ] - [ 0.0000838600000000, -0.0002528100000000, 0.0006206500000000 ] - [ -0.0000043600000000, 0.0000000200000000, 0.0005497800000000 ] - [ -0.0000630400000000, 0.0000014800000000, 0.0008015800000000 ] - [ 0.0000014900000000, 0.0000057200000000, 0.0004505100000000 ] - [ -0.0000362100000000, 0.0000108300000000, 0.0006412600000000 ] - [ -0.0000404200000000, -0.0000990100000000, 0.0007101800000000 ] - [ 0.0000448000000000, -0.0000380100000000, 0.0007292100000000 ] - [ -0.0002084300000000, 0.0001351700000000, 0.0006042500000000 ] - [ 0.0000049100000000, -0.0000212100000000, 0.0009893400000000 ] - [ -0.0010585400000000, 0.0011308800000000, -0.0023994400000000 ] - [ 0.0000031100000000, -0.0000000600000000, 0.0005805600000000 ] - [ -0.0000027900000000, -0.0000124400000000, 0.0004548200000000 ] - [ -0.0000010400000000, -0.0000106100000000, 0.0005773100000000 ] - [ 0.0000344200000000, 0.0000378300000000, 0.0005347100000000 ] - [ -0.0000350000000000, 0.0000967400000000, 0.0006004900000000 ] - [ 0.0000111200000000, -0.0001473200000000, 0.0003786400000000 ] - [ -0.0000202600000000, 0.0008710600000000, 0.0004090000000000 ] - [ -0.0000775700000000, -0.0008932500000000, -0.0008377900000000 ] - [ -0.0002839700000000, 0.0008632900000000, -0.0039745100000000 ] - [ -0.0000403200000000, -0.0001762800000000, -0.0026903200000000 ] - [ 0.0043520400000000, 0.0001981100000000, -0.0069505100000000 ] - [ 0.0002016000000000, 0.0010638400000000, -0.0000368000000000 ] - [ -0.0000749500000000, 0.0008269200000000, 0.0002889400000000 ] - [ 0.0005405600000000, -0.0000143400000000, 0.0007093900000000 ] - [ -0.0000976500000000, 0.0001408700000000, 0.0005780300000000 ] - [ 0.0000704400000000, 0.0000024200000000, 0.0007599400000000 ] - [ 0.0000754500000000, -0.0007111800000000, -0.0068636900000000 ] - [ -0.0109679600000000, -0.0022700700000000, -0.0209030000000000 ] - [ -0.0036103800000000, -0.0000823700000000, 0.0058524400000000 ] - [ -0.0006323900000000, -0.0007757000000000, 0.0025975200000000 ] - [ -0.0000164500000000, -0.0000047400000000, 0.0025839500000000 ] - [ 0.0000102400000000, -0.0000406300000000, 0.0025293600000000 ] - [ -0.0001099700000000, -0.0008723200000000, 0.0021369300000000 ] - [ -0.0002426800000000, -0.0030980400000000, 0.0063856400000000 ] - [ 0.0000300700000000, 0.0000153200000000, 0.0025489600000000 ] - [ 0.0001909500000000, 0.0000170300000000, 0.0030161200000000 ] - [ 0.0018224100000000, 0.0010082200000000, 0.0037785700000000 ] - [ 0.0001663400000000, 0.0007166100000000, -0.0008529400000000 ] - [ 0.0006036800000000, -0.0124670000000000, -0.0232241700000000 ] - [ 0.0001831100000000, 0.0009873700000000, -0.0032585500000000 ] - [ -0.0000323700000000, 0.0000341300000000, -0.0001610200000000 ] - [ 0.0006734400000000, 0.0013322900000000, 0.0027622400000000 ] - [ 0.0142317600000000, 0.0016189200000000, 0.0567508300000000 ] - [ -0.0003340800000000, 0.0009011500000000, 0.0027358700000000 ] - [ 0.0008138100000000, 0.0007092800000000, 0.0019206700000000 ] - [ 0.0003291200000000, 0.0024672200000000, 0.0034216400000000 ] - [ -0.0013679700000000, 0.0001536800000000, -0.0003576800000000 ] - [ -0.0047022800000000, -0.0001710600000000, -0.0132057700000000 ] - [ 0.0009763800000000, 0.0018775200000000, -0.0013054500000000 ] - [ -0.0003938600000000, 0.0005734900000000, -0.0003815300000000 ] - [ 0.0001217200000000, -0.0002380700000000, -0.0003417900000000 ] - [ -0.0004716700000000, -0.0005408100000000, -0.0025364300000000 ] - [ -0.0022408000000000, -0.0012011300000000, 0.0021735500000000 ] - [ 0.0023980900000000, -0.0018323800000000, 0.0022484400000000 ] - [ -0.0004529800000000, 0.0004736600000000, -0.0010462100000000 ] - [ 0.0004987000000000, -0.0004959800000000, -0.0011881500000000 ] - [ -0.0003423700000000, 0.0001452600000000, -0.0010261200000000 ] - [ 0.0003232100000000, -0.0000626900000000, -0.0009856400000000 ] - [ 0.0000839400000000, 0.0002277300000000, -0.0015355400000000 ] - [ -0.0000774400000000, 0.0000630500000000, -0.0015551100000000 ] - [ 0.0005803900000000, 0.0009977800000000, -0.0013076400000000 ] - [ -0.0007226300000000, -0.0001844800000000, -0.0013753400000000 ] - [ -0.0001645000000000, -0.0008375000000000, -0.0008863200000000 ] - [ -0.0001026100000000, 0.0006830200000000, -0.0005518300000000 ] - [ -0.0000714800000000, -0.0000025600000000, -0.0017935700000000 ] - [ -0.0000213700000000, -0.0001305000000000, -0.0016626100000000 ] - [ -0.0005727200000000, 0.0005020500000000, -0.0012955300000000 ] - [ 0.0004502800000000, -0.0004529900000000, -0.0010425600000000 ] - [ -0.0002920900000000, 0.0000690600000000, -0.0009224800000000 ] - [ 0.0003342700000000, -0.0001709400000000, -0.0009737000000000 ] - [ 0.0000313500000000, -0.0000689600000000, -0.0016513100000000 ] - [ -0.0000819500000000, -0.0002295200000000, -0.0024109100000000 ] - [ -0.0003762500000000, -0.0006443500000000, -0.0004313300000000 ] - [ 0.0001283500000000, -0.0001853100000000, -0.0003824500000000 ] - [ 0.0003458600000000, 0.0010249800000000, -0.0005926100000000 ] - [ -0.0017357300000000, 0.0002676000000000, -0.0050958300000000 ] - [ 0.0000428200000000, 0.0001343300000000, -0.0016271800000000 ] - [ 0.0000562200000000, 0.0000053000000000, -0.0018199800000000 ] - [ 0.0002682700000000, 0.0005474600000000, 0.0023128600000000 ] - [ -0.0016174500000000, 0.0008601400000000, 0.0088050500000000 ] - [ 0.0000259900000000, -0.0023880600000000, 0.0037574500000000 ] - [ 0.0016783300000000, -0.0053902700000000, 0.0025494700000000 ] - [ -0.0003696200000000, 0.0000030000000000, 0.0008982100000000 ] - [ 0.0002250200000000, -0.0000644600000000, 0.0006937000000000 ] - [ 0.0002141600000000, -0.0006298900000000, -0.0004288900000000 ] - [ -0.0002026500000000, -0.0018070000000000, -0.0013724200000000 ] - [ 0.0004680100000000, 0.0002733200000000, -0.0011540000000000 ] - [ -0.0001640600000000, 0.0000929200000000, -0.0004091800000000 ] - [ 0.0025635200000000, 0.0089532500000000, -0.0018151100000000 ] - [ -0.0020005100000000, 0.0073663300000000, -0.0014916000000000 ]- atom: 51 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007490800000000, 0.0000008600000000, -0.0002783400000000 ] - [ 0.0025411000000000, 0.0000068600000000, -0.0012137900000000 ] - [ -0.0013731500000000, -0.0006344400000000, 0.0007923800000000 ] - [ -0.0024808400000000, -0.0001408300000000, -0.0023833800000000 ] - [ 0.0039466700000000, -0.0001927500000000, 0.0000931800000000 ] - [ -0.0001480100000000, -0.0000220500000000, -0.0000459800000000 ] - [ 0.0000815200000000, -0.0000978100000000, -0.0000569500000000 ] - [ -0.0000036600000000, 0.0000073500000000, -0.0002125500000000 ] - [ -0.0000233000000000, -0.0000084400000000, -0.0000769100000000 ] - [ 0.0000008500000000, 0.0000067500000000, -0.0001060300000000 ] - [ -0.0000038500000000, 0.0000013300000000, -0.0000744600000000 ] - [ 0.0000010200000000, 0.0000002500000000, -0.0001536400000000 ] - [ -0.0000001400000000, 0.0000064200000000, -0.0000917800000000 ] - [ -0.0000230300000000, 0.0000411700000000, -0.0001066200000000 ] - [ 0.0000205100000000, 0.0000061500000000, 0.0000177900000000 ] - [ -0.0007466100000000, 0.0000621700000000, -0.0004108200000000 ] - [ 0.0000008700000000, 0.0000122800000000, -0.0001529000000000 ] - [ -0.0000065200000000, -0.0000090000000000, -0.0001119400000000 ] - [ 0.0000034300000000, -0.0000026400000000, -0.0000755100000000 ] - [ -0.0000059400000000, -0.0000058200000000, -0.0002086100000000 ] - [ 0.0000056600000000, 0.0000008900000000, -0.0001448000000000 ] - [ 0.0000192200000000, -0.0000464900000000, -0.0001132100000000 ] - [ 0.0002662900000000, 0.0000083200000000, 0.0000346800000000 ] - [ 0.0007085200000000, -0.0000779900000000, 0.0000709500000000 ] - [ 0.0008317500000000, 0.0000716000000000, 0.0001684000000000 ] - [ 0.0004319300000000, 0.0000944800000000, 0.0004071800000000 ] - [ 0.0030514400000000, -0.0012667200000000, 0.0004153200000000 ] - [ 0.0003221000000000, 0.0003216400000000, -0.0000785900000000 ] - [ -0.0002801800000000, 0.0002044600000000, -0.0000301600000000 ] - [ 0.0002564900000000, -0.0002394800000000, -0.0002654200000000 ] - [ -0.0000225700000000, 0.0000506700000000, -0.0000636000000000 ] - [ 0.0000253500000000, -0.0000098000000000, -0.0001473600000000 ] - [ 0.0446109600000000, -0.0021115200000000, 0.0284734600000000 ] - [ -0.0069577500000000, 0.0050803900000000, 0.0033248600000000 ] - [ -0.0013222600000000, 0.0000750500000000, 0.0003051100000000 ] - [ -0.0005935600000000, -0.0003591700000000, -0.0011077100000000 ] - [ -0.0000083700000000, 0.0000341000000000, -0.0006318400000000 ] - [ -0.0000162700000000, -0.0000012400000000, -0.0008159700000000 ] - [ -0.0001558600000000, -0.0002955900000000, -0.0006839200000000 ] - [ -0.0001194000000000, -0.0000083400000000, 0.0002568800000000 ] - [ 0.0000506800000000, -0.0000225400000000, -0.0006989200000000 ] - [ 0.0000273600000000, 0.0000046500000000, -0.0008025800000000 ] - [ 0.0002065100000000, 0.0003119200000000, -0.0006987700000000 ] - [ -0.0004153500000000, -0.0000503400000000, -0.0014192000000000 ] - [ -0.0023421900000000, 0.0001066700000000, 0.0024469100000000 ] - [ 0.0092272300000000, 0.0084594200000000, 0.0032924600000000 ] - [ 0.0005491200000000, 0.0009876200000000, -0.0013927500000000 ] - [ 0.0001793900000000, 0.0004525100000000, -0.0006614900000000 ] - [ 0.0017199100000000, 0.0018568100000000, -0.0008548900000000 ] - [ 0.0004524600000000, -0.0023547900000000, 0.0002823300000000 ] - [ -0.0744670900000000, -0.0044654100000000, -0.0336658800000000 ] - [ 0.0166184800000000, -0.0022294300000000, -0.0006832100000000 ] - [ 0.0028814200000000, 0.0014554000000000, 0.0000087100000000 ] - [ 0.0004996200000000, -0.0009862700000000, -0.0016378500000000 ] - [ 0.0006624700000000, 0.0003822900000000, -0.0002126600000000 ] - [ -0.0003637700000000, -0.0001399500000000, 0.0017037500000000 ] - [ -0.0001524800000000, -0.0003066100000000, 0.0005036200000000 ] - [ -0.0001371400000000, -0.0001239400000000, -0.0001935500000000 ] - [ -0.0037844800000000, 0.0002343200000000, -0.0011282100000000 ] - [ 0.0041950300000000, 0.0003105800000000, 0.0031768100000000 ] - [ 0.0000321000000000, 0.0000196400000000, 0.0003001100000000 ] - [ -0.0000425700000000, -0.0000019100000000, 0.0002815200000000 ] - [ 0.0000097000000000, -0.0000228100000000, 0.0002482200000000 ] - [ -0.0000061800000000, 0.0000094500000000, 0.0002470400000000 ] - [ 0.0000404500000000, 0.0001570100000000, 0.0004042300000000 ] - [ -0.0000351900000000, -0.0000598900000000, 0.0004546100000000 ] - [ 0.0001399600000000, 0.0001785300000000, 0.0000792600000000 ] - [ -0.0001031300000000, -0.0001597500000000, 0.0001234800000000 ] - [ -0.0001523900000000, -0.0002945200000000, 0.0005040300000000 ] - [ 0.0001256700000000, 0.0002920200000000, 0.0004605100000000 ] - [ -0.0000597300000000, 0.0000801000000000, 0.0003959200000000 ] - [ 0.0000391000000000, -0.0001385300000000, 0.0004238800000000 ] - [ 0.0000280000000000, 0.0000171900000000, 0.0002490900000000 ] - [ -0.0000302200000000, -0.0000366900000000, 0.0002926500000000 ] - [ 0.0000155200000000, -0.0000118900000000, 0.0002887600000000 ] - [ -0.0000164600000000, 0.0000194600000000, 0.0002715500000000 ] - [ 0.0000458800000000, 0.0000603200000000, 0.0004728200000000 ] - [ -0.0000490600000000, -0.0001533800000000, 0.0003935900000000 ] - [ -0.0000877700000000, -0.0000910400000000, 0.0004250000000000 ] - [ 0.0001267200000000, 0.0001011400000000, 0.0004235000000000 ] - [ 0.0000304900000000, 0.0001437000000000, 0.0001388900000000 ] - [ -0.0001351000000000, -0.0001859400000000, 0.0001184100000000 ] - [ 0.0000062900000000, 0.0001361100000000, 0.0005609600000000 ] - [ 0.0001007600000000, -0.0000776600000000, 0.0003895000000000 ] - [ -0.0017029100000000, 0.0075040000000000, -0.0000600700000000 ] - [ 0.0025500300000000, -0.0050607700000000, 0.0016280000000000 ] - [ 0.0014653600000000, -0.0013523300000000, 0.0003169000000000 ] - [ 0.0020803800000000, -0.0053540100000000, -0.0019110500000000 ] - [ -0.0018032600000000, 0.0021706000000000, 0.0014384900000000 ] - [ -0.0006533900000000, -0.0019418000000000, -0.0006467700000000 ] - [ -0.0002432500000000, -0.0002154600000000, 0.0003037300000000 ] - [ 0.0002477500000000, -0.0003033000000000, 0.0000602500000000 ] - [ 0.0000315600000000, 0.0000812400000000, 0.0001501300000000 ] - [ 0.0001255600000000, 0.0000127600000000, 0.0003486700000000 ] - [ 0.0010005600000000, 0.0001033100000000, -0.0004773900000000 ] - [ -0.0008136900000000, -0.0000708700000000, -0.0009804700000000 ]- atom: 51 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007485200000000, 0.0000005200000000, 0.0003435000000000 ] - [ -0.0028296400000000, -0.0000058900000000, 0.0014636900000000 ] - [ 0.0013814300000000, 0.0006084300000000, -0.0006758000000000 ] - [ 0.0023788200000000, 0.0001458000000000, 0.0022787500000000 ] - [ -0.0038305400000000, 0.0001947100000000, -0.0001415000000000 ] - [ 0.0001513400000000, 0.0000207000000000, 0.0000460100000000 ] - [ -0.0000812400000000, 0.0000969500000000, 0.0001704600000000 ] - [ -0.0000012100000000, -0.0000106200000000, 0.0001640600000000 ] - [ 0.0000275900000000, 0.0000120600000000, 0.0001508500000000 ] - [ -0.0000011400000000, -0.0000063000000000, 0.0001032300000000 ] - [ 0.0000051000000000, -0.0000017200000000, 0.0001878000000000 ] - [ -0.0000041600000000, -0.0000033800000000, 0.0001047800000000 ] - [ 0.0000055600000000, -0.0000019300000000, 0.0001669800000000 ] - [ 0.0000238100000000, -0.0000412600000000, 0.0001023400000000 ] - [ -0.0000210200000000, -0.0000071300000000, 0.0000930300000000 ] - [ 0.0007386900000000, -0.0000632100000000, 0.0003568100000000 ] - [ 0.0000025200000000, -0.0000084200000000, 0.0002264600000000 ] - [ 0.0000059300000000, 0.0000092800000000, 0.0001098100000000 ] - [ -0.0000026700000000, 0.0000021700000000, 0.0001903100000000 ] - [ 0.0000015400000000, 0.0000018800000000, 0.0001608400000000 ] - [ 0.0000007500000000, 0.0000026900000000, 0.0002208900000000 ] - [ -0.0000193600000000, 0.0000472200000000, 0.0001088700000000 ] - [ -0.0002682300000000, -0.0000088500000000, 0.0000769500000000 ] - [ -0.0007108300000000, 0.0000774100000000, -0.0001240300000000 ] - [ -0.0008255600000000, -0.0000714300000000, -0.0000942300000000 ] - [ -0.0004258600000000, -0.0000957000000000, -0.0004053700000000 ] - [ -0.0030513600000000, 0.0012847400000000, -0.0003026100000000 ] - [ -0.0003194300000000, -0.0003234100000000, 0.0000266200000000 ] - [ 0.0002796200000000, -0.0001998100000000, 0.0000981200000000 ] - [ -0.0002591600000000, 0.0002382900000000, 0.0002592400000000 ] - [ 0.0000214300000000, -0.0000502400000000, 0.0001761500000000 ] - [ -0.0000312800000000, 0.0000062100000000, 0.0000993000000000 ] - [ -0.0429555500000000, 0.0020640000000000, -0.0266607500000000 ] - [ 0.0069626100000000, -0.0049808700000000, -0.0035580500000000 ] - [ 0.0013316400000000, -0.0000686400000000, -0.0003809400000000 ] - [ 0.0005884100000000, 0.0003573100000000, 0.0008689200000000 ] - [ 0.0000090500000000, -0.0000350800000000, 0.0005531600000000 ] - [ 0.0000164900000000, 0.0000016800000000, 0.0005741600000000 ] - [ 0.0001553900000000, 0.0003020100000000, 0.0006018000000000 ] - [ 0.0001154800000000, 0.0000064600000000, -0.0005106400000000 ] - [ -0.0000491900000000, 0.0000228800000000, 0.0006205600000000 ] - [ -0.0000271400000000, -0.0000059700000000, 0.0005614700000000 ] - [ -0.0002083900000000, -0.0003134900000000, 0.0006190200000000 ] - [ 0.0004262400000000, 0.0000541900000000, 0.0011687300000000 ] - [ 0.0022921700000000, -0.0001223700000000, -0.0024908500000000 ] - [ -0.0093193700000000, -0.0085617500000000, -0.0035035800000000 ] - [ -0.0005690200000000, -0.0009826100000000, 0.0013155100000000 ] - [ -0.0001780000000000, -0.0004507800000000, 0.0004206100000000 ] - [ -0.0018341800000000, -0.0016638400000000, 0.0008752000000000 ] - [ -0.0002952000000000, 0.0021921600000000, -0.0002682700000000 ] - [ 0.0729129100000000, 0.0046529700000000, 0.0317013100000000 ] - [ -0.0163321900000000, 0.0021508700000000, 0.0007225200000000 ] - [ -0.0027945500000000, -0.0012741900000000, 0.0000124500000000 ] - [ -0.0006017100000000, 0.0007874000000000, 0.0016687600000000 ] - [ -0.0005310300000000, -0.0001667900000000, 0.0002233900000000 ] - [ 0.0002378200000000, -0.0000801800000000, -0.0016738400000000 ] - [ 0.0002578400000000, 0.0003220800000000, -0.0004601800000000 ] - [ 0.0000296100000000, 0.0001037200000000, 0.0002333300000000 ] - [ 0.0036653200000000, -0.0000377500000000, 0.0011335600000000 ] - [ -0.0041291800000000, -0.0005100200000000, -0.0031371500000000 ] - [ -0.0001665300000000, 0.0001968000000000, -0.0002798800000000 ] - [ 0.0001773300000000, -0.0002169500000000, -0.0002600600000000 ] - [ -0.0001147500000000, 0.0000415700000000, -0.0002066800000000 ] - [ 0.0001115400000000, -0.0000266900000000, -0.0002046200000000 ] - [ 0.0000459700000000, 0.0000397700000000, -0.0003732000000000 ] - [ -0.0000508200000000, -0.0001394800000000, -0.0004258900000000 ] - [ -0.0000039100000000, 0.0000387200000000, -0.0000582100000000 ] - [ -0.0000285300000000, -0.0000564900000000, -0.0000989300000000 ] - [ 0.0002581900000000, 0.0003180200000000, -0.0004585800000000 ] - [ -0.0002306400000000, -0.0003144800000000, -0.0004156800000000 ] - [ -0.0000272700000000, 0.0001183100000000, -0.0003690600000000 ] - [ 0.0000490100000000, -0.0000596600000000, -0.0003955700000000 ] - [ -0.0001635000000000, 0.0002012100000000, -0.0002298500000000 ] - [ 0.0001646700000000, -0.0001818900000000, -0.0002709200000000 ] - [ -0.0001208500000000, 0.0000295500000000, -0.0002476600000000 ] - [ 0.0001218700000000, -0.0000366100000000, -0.0002289700000000 ] - [ 0.0000418300000000, 0.0001383300000000, -0.0004423900000000 ] - [ -0.0000384700000000, -0.0000449000000000, -0.0003669600000000 ] - [ 0.0002219300000000, 0.0003069700000000, -0.0004015500000000 ] - [ -0.0002682200000000, -0.0003266800000000, -0.0004086100000000 ] - [ 0.0000746900000000, -0.0001264800000000, -0.0000941600000000 ] - [ 0.0000315700000000, 0.0001697400000000, -0.0000741700000000 ] - [ -0.0000909900000000, 0.0000617400000000, -0.0005325700000000 ] - [ -0.0000133200000000, -0.0001212300000000, -0.0003612900000000 ] - [ 0.0015629800000000, -0.0071679700000000, 0.0001434900000000 ] - [ -0.0024253900000000, 0.0047566600000000, -0.0015884300000000 ] - [ -0.0015574600000000, 0.0013537100000000, -0.0002732000000000 ] - [ -0.0019444400000000, 0.0052101700000000, 0.0019081600000000 ] - [ 0.0018769000000000, -0.0019648500000000, -0.0014020500000000 ] - [ 0.0005839300000000, 0.0017984200000000, 0.0006561800000000 ] - [ 0.0003824900000000, 0.0004361300000000, -0.0002829600000000 ] - [ -0.0003861800000000, 0.0000812000000000, -0.0000397700000000 ] - [ 0.0000759500000000, -0.0000650800000000, -0.0001122800000000 ] - [ -0.0002306900000000, -0.0000327500000000, -0.0003100200000000 ] - [ -0.0010865100000000, 0.0000972100000000, 0.0005214100000000 ] - [ 0.0009014100000000, -0.0001252400000000, 0.0010124100000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001156900000000, 0.0003210000000000, -0.0006779900000000 ] - [ -0.0016821300000000, 0.0027728900000000, 0.0016506100000000 ] - [ -0.0003226300000000, 0.0007265700000000, 0.0001397800000000 ] - [ -0.0014135900000000, 0.0024365800000000, -0.0020891500000000 ] - [ 0.0013565600000000, 0.0033977300000000, -0.0022612300000000 ] - [ -0.0001333000000000, 0.0000436500000000, 0.0004120000000000 ] - [ -0.0000907400000000, 0.0002504900000000, 0.0000402200000000 ] - [ -0.0000247900000000, 0.0000122500000000, 0.0001531700000000 ] - [ 0.0000003300000000, -0.0000148400000000, -0.0000246800000000 ] - [ -0.0000109500000000, -0.0000289500000000, 0.0000412300000000 ] - [ 0.0000029500000000, -0.0000114300000000, 0.0001068200000000 ] - [ -0.0000196300000000, -0.0000183900000000, -0.0000138100000000 ] - [ 0.0000216200000000, -0.0000257700000000, 0.0000539300000000 ] - [ 0.0000439800000000, -0.0000824200000000, 0.0000654700000000 ] - [ -0.0000739200000000, -0.0002075700000000, -0.0000510600000000 ] - [ 0.0006862900000000, -0.0000996700000000, 0.0009388400000000 ] - [ 0.0000202200000000, 0.0000203200000000, 0.0002187000000000 ] - [ 0.0000073500000000, 0.0000312900000000, 0.0000364600000000 ] - [ 0.0000043600000000, 0.0000071000000000, 0.0001059500000000 ] - [ 0.0000014300000000, 0.0000236500000000, 0.0000801100000000 ] - [ -0.0000004500000000, 0.0000142800000000, 0.0001321100000000 ] - [ -0.0000037600000000, 0.0000756900000000, 0.0000103800000000 ] - [ -0.0002161900000000, 0.0000502200000000, 0.0002427900000000 ] - [ 0.0000634300000000, 0.0005243300000000, -0.0010046800000000 ] - [ -0.0006403300000000, -0.0010518400000000, 0.0016250100000000 ] - [ -0.0008858000000000, -0.0020419500000000, -0.0008368300000000 ] - [ -0.0008960400000000, -0.0015340600000000, -0.0005992600000000 ] - [ -0.0008151100000000, -0.0013544400000000, 0.0007548600000000 ] - [ 0.0008150900000000, -0.0010678500000000, 0.0009248100000000 ] - [ -0.0000541900000000, -0.0005665300000000, -0.0011111700000000 ] - [ 0.0001438200000000, -0.0002196500000000, 0.0001123900000000 ] - [ -0.0000033300000000, -0.0000181200000000, -0.0000744000000000 ] - [ 0.0117487400000000, 0.0195750000000000, 0.0128371300000000 ] - [ 0.0043440900000000, -0.0056208500000000, -0.0029891700000000 ] - [ 0.0001433800000000, 0.0000682100000000, -0.0038358700000000 ] - [ 0.0006692900000000, 0.0011571300000000, -0.0002502200000000 ] - [ 0.0000842500000000, -0.0001231300000000, 0.0002165700000000 ] - [ -0.0000264100000000, 0.0000478300000000, 0.0001222600000000 ] - [ 0.0000402900000000, 0.0006070600000000, -0.0000807400000000 ] - [ 0.0003844100000000, -0.0002981200000000, -0.0010350100000000 ] - [ -0.0000609800000000, 0.0001166000000000, 0.0001523800000000 ] - [ -0.0000096800000000, -0.0000367100000000, 0.0001431200000000 ] - [ -0.0003035300000000, -0.0004419000000000, 0.0004061500000000 ] - [ 0.0010701800000000, 0.0005954800000000, 0.0015480500000000 ] - [ 0.0064865500000000, -0.0054906700000000, -0.0062271200000000 ] - [ 0.0052184700000000, 0.0223722500000000, -0.0009240700000000 ] - [ 0.0009335400000000, 0.0008143900000000, 0.0037909000000000 ] - [ -0.0009985700000000, -0.0013570100000000, 0.0001905000000000 ] - [ 0.0001912400000000, 0.0077960800000000, -0.0006827000000000 ] - [ -0.0020265900000000, -0.0008181500000000, 0.0024821900000000 ] - [ -0.0045359500000000, -0.0637331600000000, -0.0016105100000000 ] - [ -0.0021441700000000, -0.0021819000000000, -0.0006771000000000 ] - [ 0.0014665400000000, 0.0015356500000000, 0.0030595400000000 ] - [ -0.0027920500000000, 0.0018377000000000, 0.0028480100000000 ] - [ -0.0001954400000000, -0.0012053000000000, 0.0008611300000000 ] - [ -0.0001633300000000, -0.0026142000000000, 0.0002979400000000 ] - [ 0.0003621800000000, 0.0002918700000000, -0.0011111600000000 ] - [ 0.0001237300000000, 0.0003802600000000, 0.0007016300000000 ] - [ -0.0011309600000000, -0.0031849700000000, -0.0035432900000000 ] - [ 0.0002572700000000, -0.0014999200000000, -0.0000756500000000 ] - [ -0.0000897100000000, 0.0000744100000000, -0.0001257300000000 ] - [ 0.0001156300000000, -0.0001579200000000, -0.0000430900000000 ] - [ -0.0000848200000000, 0.0000555900000000, -0.0000548900000000 ] - [ 0.0000704400000000, 0.0000046000000000, -0.0000664400000000 ] - [ 0.0000350600000000, -0.0000157600000000, -0.0001049500000000 ] - [ -0.0000452400000000, -0.0001971200000000, -0.0000769200000000 ] - [ -0.0001967100000000, -0.0000168500000000, 0.0002584900000000 ] - [ 0.0000866700000000, 0.0001870300000000, 0.0001141700000000 ] - [ 0.0003672900000000, 0.0002966700000000, -0.0005939800000000 ] - [ -0.0000760800000000, -0.0003763200000000, 0.0002527600000000 ] - [ 0.0000253100000000, 0.0002001000000000, -0.0000411500000000 ] - [ 0.0001268800000000, 0.0000045600000000, -0.0002972400000000 ] - [ -0.0001148400000000, 0.0002018800000000, -0.0000500100000000 ] - [ 0.0000971200000000, -0.0001231500000000, -0.0001518400000000 ] - [ -0.0000735100000000, -0.0000226200000000, -0.0000806700000000 ] - [ 0.0000804700000000, -0.0000386800000000, -0.0000637300000000 ] - [ 0.0000368100000000, 0.0001736000000000, -0.0002290600000000 ] - [ -0.0000341300000000, -0.0000248900000000, -0.0001411100000000 ] - [ 0.0001847900000000, 0.0001906700000000, -0.0002541200000000 ] - [ -0.0004929200000000, -0.0006411400000000, -0.0005251900000000 ] - [ -0.0000208400000000, -0.0002583700000000, 0.0002996000000000 ] - [ 0.0000633000000000, 0.0003822500000000, -0.0001214400000000 ] - [ -0.0000721400000000, -0.0000092800000000, -0.0001675900000000 ] - [ -0.0000247400000000, -0.0001971000000000, 0.0000247600000000 ] - [ 0.0019466100000000, -0.0022102800000000, 0.0023990300000000 ] - [ -0.0099841100000000, 0.0068394400000000, -0.0053390300000000 ] - [ -0.0014107700000000, 0.0025909200000000, -0.0001523500000000 ] - [ -0.0052419400000000, 0.0210995600000000, 0.0057237500000000 ] - [ 0.0013119200000000, -0.0016467200000000, -0.0047585500000000 ] - [ -0.0012307900000000, -0.0025543500000000, -0.0028779700000000 ] - [ 0.0002349900000000, 0.0015838600000000, -0.0010034000000000 ] - [ 0.0000989500000000, 0.0016878000000000, 0.0007024400000000 ] - [ -0.0000816100000000, -0.0002576500000000, 0.0006497400000000 ] - [ -0.0003589800000000, -0.0003752400000000, -0.0008639100000000 ] - [ -0.0003436700000000, 0.0016558400000000, 0.0001347800000000 ] - [ 0.0001939700000000, 0.0009406100000000, 0.0019085700000000 ]- atom: 51 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001212900000000, -0.0003156300000000, 0.0007599300000000 ] - [ 0.0016800000000000, -0.0027809700000000, -0.0016538700000000 ] - [ 0.0003273400000000, -0.0007146500000000, -0.0000313000000000 ] - [ 0.0014013800000000, -0.0024390800000000, 0.0020255000000000 ] - [ -0.0013447300000000, -0.0034059300000000, 0.0023170400000000 ] - [ 0.0001340600000000, -0.0000414100000000, -0.0004203300000000 ] - [ 0.0000901100000000, -0.0002510700000000, 0.0000730000000000 ] - [ 0.0000192800000000, -0.0000152700000000, -0.0002018500000000 ] - [ 0.0000032600000000, 0.0000183800000000, 0.0000979500000000 ] - [ 0.0000102700000000, 0.0000294400000000, -0.0000448000000000 ] - [ -0.0000021700000000, 0.0000111000000000, 0.0000070100000000 ] - [ 0.0000161800000000, 0.0000153300000000, -0.0000357300000000 ] - [ -0.0000166000000000, 0.0000304000000000, 0.0000198600000000 ] - [ -0.0000437800000000, 0.0000820100000000, -0.0000700300000000 ] - [ 0.0000723800000000, 0.0002075000000000, 0.0001627700000000 ] - [ -0.0006903000000000, 0.0000973100000000, -0.0009896000000000 ] - [ -0.0000169800000000, -0.0000161200000000, -0.0001433400000000 ] - [ -0.0000082300000000, -0.0000308500000000, -0.0000386700000000 ] - [ -0.0000038600000000, -0.0000073500000000, 0.0000098700000000 ] - [ -0.0000061200000000, -0.0000274800000000, -0.0001281400000000 ] - [ 0.0000063800000000, -0.0000106000000000, -0.0000557500000000 ] - [ 0.0000030800000000, -0.0000743100000000, -0.0000141600000000 ] - [ 0.0002081100000000, -0.0000510500000000, -0.0001301200000000 ] - [ -0.0000715700000000, -0.0005185900000000, 0.0009648300000000 ] - [ 0.0006431200000000, 0.0010515700000000, -0.0015604500000000 ] - [ 0.0008834300000000, 0.0020500000000000, 0.0008313900000000 ] - [ 0.0008814300000000, 0.0010247300000000, 0.0006749400000000 ] - [ 0.0008077700000000, 0.0013515900000000, -0.0007986300000000 ] - [ -0.0008067400000000, 0.0010729600000000, -0.0008464500000000 ] - [ 0.0000533100000000, 0.0005648400000000, 0.0011108400000000 ] - [ -0.0001452700000000, 0.0002199500000000, 0.0000003600000000 ] - [ -0.0000025500000000, 0.0000145300000000, 0.0000257900000000 ] - [ -0.0117756700000000, -0.0197339700000000, -0.0129215500000000 ] - [ -0.0043540500000000, 0.0055784400000000, 0.0027629800000000 ] - [ -0.0001448400000000, -0.0000720800000000, 0.0037536700000000 ] - [ -0.0006719600000000, -0.0011572500000000, 0.0000019900000000 ] - [ -0.0000838400000000, 0.0001221600000000, -0.0002954600000000 ] - [ 0.0000262700000000, -0.0000469800000000, -0.0003644900000000 ] - [ -0.0000390300000000, -0.0005974100000000, -0.0000008000000000 ] - [ -0.0003843500000000, 0.0002993400000000, 0.0007794300000000 ] - [ 0.0000615600000000, -0.0001160100000000, -0.0002316900000000 ] - [ 0.0000096500000000, 0.0000350900000000, -0.0003850800000000 ] - [ 0.0002997700000000, 0.0004368000000000, -0.0004870900000000 ] - [ -0.0010421700000000, -0.0005938100000000, -0.0017759300000000 ] - [ -0.0064758200000000, 0.0055277900000000, 0.0061364800000000 ] - [ -0.0052912700000000, -0.0205841100000000, 0.0004780400000000 ] - [ -0.0009405600000000, -0.0008035600000000, -0.0039043200000000 ] - [ 0.0009997900000000, 0.0013578200000000, -0.0004329600000000 ] - [ -0.0003437800000000, -0.0075549900000000, 0.0007115900000000 ] - [ 0.0022061500000000, 0.0005604300000000, -0.0024961500000000 ] - [ 0.0045802100000000, 0.0625397700000000, 0.0019230800000000 ] - [ 0.0022341700000000, 0.0022108400000000, 0.0006679800000000 ] - [ -0.0013733400000000, -0.0013302400000000, -0.0030292400000000 ] - [ 0.0027103000000000, -0.0020304200000000, -0.0028273700000000 ] - [ 0.0003257000000000, 0.0014308300000000, -0.0008348200000000 ] - [ 0.0000341200000000, 0.0023864000000000, -0.0002615300000000 ] - [ -0.0002507800000000, -0.0002765400000000, 0.0011515200000000 ] - [ -0.0002323700000000, -0.0003977900000000, -0.0006630700000000 ] - [ 0.0009796200000000, 0.0034030500000000, 0.0035325100000000 ] - [ -0.0001682600000000, 0.0013092800000000, 0.0001107300000000 ] - [ -0.0000449700000000, 0.0001418500000000, 0.0001461900000000 ] - [ 0.0000187300000000, -0.0000606600000000, 0.0000651900000000 ] - [ -0.0000204600000000, -0.0000367400000000, 0.0000964600000000 ] - [ 0.0000344600000000, -0.0000219100000000, 0.0001088300000000 ] - [ 0.0000511400000000, 0.0002120800000000, 0.0001365800000000 ] - [ -0.0000413900000000, -0.0000027800000000, 0.0001055800000000 ] - [ 0.0003292500000000, 0.0002316000000000, -0.0002344100000000 ] - [ -0.0002175000000000, -0.0004023000000000, -0.0000881100000000 ] - [ -0.0002617200000000, -0.0002719400000000, 0.0006383500000000 ] - [ -0.0000309800000000, 0.0003550200000000, -0.0002123600000000 ] - [ -0.0001128000000000, -0.0000014100000000, 0.0000686100000000 ] - [ -0.0000391300000000, -0.0002025600000000, 0.0003258800000000 ] - [ -0.0000209100000000, 0.0000169200000000, 0.0000696900000000 ] - [ 0.0000369300000000, -0.0000955200000000, 0.0001735700000000 ] - [ -0.0000322000000000, 0.0000403400000000, 0.0001216900000000 ] - [ 0.0000245600000000, 0.0000216300000000, 0.0001063800000000 ] - [ 0.0000507800000000, 0.0000257600000000, 0.0002601600000000 ] - [ -0.0000539600000000, -0.0001727700000000, 0.0001687300000000 ] - [ -0.0000511800000000, 0.0000275200000000, 0.0002757000000000 ] - [ 0.0003487300000000, 0.0004147400000000, 0.0005378000000000 ] - [ 0.0001252400000000, 0.0002730200000000, -0.0002553600000000 ] - [ -0.0001649600000000, -0.0003959400000000, 0.0001672800000000 ] - [ -0.0000133100000000, 0.0002071700000000, 0.0001966500000000 ] - [ 0.0001115900000000, -0.0000017800000000, 0.0000056100000000 ] - [ -0.0021291200000000, 0.0024825400000000, -0.0024280200000000 ] - [ 0.0102075100000000, -0.0071807000000000, 0.0054202500000000 ] - [ 0.0012948900000000, -0.0025723600000000, 0.0001854300000000 ] - [ 0.0053220000000000, -0.0209803700000000, -0.0056443000000000 ] - [ -0.0012376800000000, 0.0018229300000000, 0.0048365500000000 ] - [ 0.0011638000000000, 0.0023467800000000, 0.0029469500000000 ] - [ -0.0000989500000000, -0.0013647800000000, 0.0010269800000000 ] - [ -0.0002340800000000, -0.0019137700000000, -0.0006804000000000 ] - [ 0.0001882000000000, 0.0002736000000000, -0.0006094500000000 ] - [ 0.0002470600000000, 0.0003558400000000, 0.0009012100000000 ] - [ 0.0002513500000000, -0.0014655000000000, -0.0000934600000000 ] - [ -0.0000994000000000, -0.0011497200000000, -0.0018627300000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005540600000000, -0.0003087700000000, -0.0000020700000000 ] - [ -0.0025547500000000, -0.0001607700000000, 0.0068836300000000 ] - [ -0.0003771900000000, 0.0002942300000000, 0.0017824800000000 ] - [ -0.0036834100000000, -0.0000110800000000, -0.0004910300000000 ] - [ 0.0018441800000000, -0.0001298800000000, 0.0013651500000000 ] - [ 0.0000702500000000, 0.0001499700000000, -0.0002590900000000 ] - [ 0.0001561400000000, -0.0000906000000000, -0.0006112500000000 ] - [ -0.0000065300000000, 0.0000512800000000, -0.0006289600000000 ] - [ -0.0000043900000000, -0.0000564800000000, -0.0004733800000000 ] - [ 0.0000001800000000, 0.0000055200000000, -0.0003753700000000 ] - [ -0.0000075900000000, 0.0000090100000000, -0.0004310700000000 ] - [ 0.0000024200000000, -0.0000181300000000, -0.0004967900000000 ] - [ -0.0000011100000000, -0.0000042100000000, -0.0004280800000000 ] - [ -0.0000693500000000, 0.0002130400000000, -0.0003767900000000 ] - [ 0.0000131700000000, 0.0000224200000000, 0.0000599100000000 ] - [ -0.0004838500000000, 0.0003427200000000, -0.0001373400000000 ] - [ 0.0000017400000000, 0.0000628400000000, -0.0005612300000000 ] - [ -0.0000104400000000, -0.0000050600000000, -0.0004267800000000 ] - [ 0.0000019700000000, -0.0000011600000000, -0.0004441500000000 ] - [ 0.0000430100000000, 0.0000078400000000, -0.0007528000000000 ] - [ -0.0000493800000000, 0.0000380000000000, -0.0006508400000000 ] - [ 0.0000229600000000, -0.0001728700000000, -0.0003834200000000 ] - [ 0.0008554600000000, 0.0000174800000000, -0.0006816600000000 ] - [ 0.0004568600000000, -0.0015989700000000, -0.0002176200000000 ] - [ 0.0004483400000000, 0.0016075800000000, -0.0002487700000000 ] - [ 0.0004426900000000, 0.0000453400000000, 0.0007374200000000 ] - [ 0.0003310600000000, -0.0012591200000000, 0.0038306100000000 ] - [ 0.0002497300000000, 0.0002249600000000, 0.0005117700000000 ] - [ -0.0002355900000000, 0.0001732700000000, 0.0004466800000000 ] - [ -0.0000655100000000, -0.0009222600000000, -0.0009844000000000 ] - [ -0.0000040700000000, 0.0000643400000000, -0.0003343600000000 ] - [ -0.0000014200000000, -0.0000548800000000, -0.0005623100000000 ] - [ 0.0273418000000000, -0.0012542700000000, 0.0474346400000000 ] - [ -0.0025063600000000, 0.0001237700000000, 0.0086040400000000 ] - [ 0.0002256900000000, -0.0005259600000000, -0.0011208500000000 ] - [ -0.0011426100000000, -0.0005699900000000, -0.0036829200000000 ] - [ -0.0000015200000000, 0.0000112700000000, -0.0021695600000000 ] - [ -0.0000142600000000, -0.0000104300000000, -0.0027536600000000 ] - [ -0.0001950700000000, -0.0016323900000000, -0.0019868200000000 ] - [ -0.0001422300000000, 0.0000222500000000, 0.0003576400000000 ] - [ 0.0000749000000000, -0.0000107100000000, -0.0025884900000000 ] - [ 0.0000529100000000, -0.0000015400000000, -0.0026263000000000 ] - [ 0.0004174800000000, 0.0010275100000000, -0.0023740500000000 ] - [ -0.0040807000000000, -0.0005631100000000, -0.0060837300000000 ] - [ -0.0021547600000000, 0.0004936100000000, 0.0042568800000000 ] - [ 0.0006667200000000, 0.0086994900000000, 0.0166703000000000 ] - [ -0.0004356700000000, 0.0030860400000000, -0.0027300200000000 ] - [ 0.0000749500000000, 0.0003776000000000, -0.0021924700000000 ] - [ -0.0005715200000000, -0.0019523300000000, -0.0018989000000000 ] - [ 0.0025059100000000, 0.0014236300000000, -0.0034029800000000 ] - [ -0.0335875100000000, -0.0017102300000000, -0.0756092700000000 ] - [ 0.0007521500000000, 0.0006622600000000, -0.0061093400000000 ] - [ 0.0031556000000000, 0.0018073300000000, -0.0014712000000000 ] - [ -0.0028479300000000, 0.0017504800000000, -0.0008252100000000 ] - [ -0.0003774000000000, 0.0005774000000000, 0.0009196800000000 ] - [ 0.0011891800000000, -0.0012463800000000, 0.0051252600000000 ] - [ -0.0004274900000000, -0.0006060700000000, 0.0009681900000000 ] - [ 0.0000433100000000, 0.0001345900000000, 0.0005121400000000 ] - [ 0.0038889000000000, 0.0003035200000000, 0.0128844200000000 ] - [ 0.0025086600000000, 0.0002721700000000, 0.0015500400000000 ] - [ 0.0003082700000000, -0.0002804700000000, 0.0010589700000000 ] - [ -0.0003153900000000, 0.0002871600000000, 0.0010196300000000 ] - [ 0.0001745600000000, -0.0000663900000000, 0.0008491700000000 ] - [ -0.0001730200000000, 0.0000796600000000, 0.0008435000000000 ] - [ 0.0001416600000000, 0.0004331400000000, 0.0016085000000000 ] - [ -0.0001008700000000, 0.0001092400000000, 0.0015909100000000 ] - [ 0.0001951700000000, 0.0002802200000000, 0.0003720900000000 ] - [ -0.0001832100000000, -0.0002839700000000, 0.0004410100000000 ] - [ -0.0004288100000000, -0.0011253500000000, 0.0009677300000000 ] - [ 0.0002766900000000, 0.0008751200000000, 0.0007741900000000 ] - [ -0.0000898100000000, 0.0001109200000000, 0.0013942200000000 ] - [ 0.0000869500000000, -0.0001610900000000, 0.0013988700000000 ] - [ 0.0002860500000000, -0.0001661900000000, 0.0009550600000000 ] - [ -0.0003014200000000, 0.0001648700000000, 0.0010082500000000 ] - [ 0.0002151900000000, -0.0000923100000000, 0.0010597300000000 ] - [ -0.0001972800000000, 0.0000765300000000, 0.0009821100000000 ] - [ 0.0000302600000000, -0.0000539000000000, 0.0015777900000000 ] - [ -0.0000345100000000, -0.0002863100000000, 0.0014633300000000 ] - [ -0.0002129900000000, -0.0005277300000000, 0.0011856800000000 ] - [ 0.0017143300000000, 0.0014002200000000, 0.0025746500000000 ] - [ -0.0000786200000000, 0.0006419500000000, 0.0003787200000000 ] - [ -0.0002685000000000, -0.0006945300000000, 0.0005101000000000 ] - [ 0.0001279000000000, 0.0001471300000000, 0.0020554900000000 ] - [ 0.0000909700000000, -0.0001014300000000, 0.0016966900000000 ] - [ 0.0004564400000000, 0.0073430700000000, -0.0037301200000000 ] - [ 0.0048653200000000, -0.0053298500000000, -0.0025467000000000 ] - [ 0.0002459300000000, -0.0001559000000000, -0.0014746200000000 ] - [ 0.0019783200000000, -0.0057509000000000, -0.0024726500000000 ] - [ 0.0005246700000000, -0.0030732100000000, -0.0004234300000000 ] - [ -0.0010022500000000, -0.0026434200000000, -0.0017812800000000 ] - [ -0.0001474500000000, -0.0004520700000000, 0.0006269800000000 ] - [ 0.0001524000000000, 0.0001997800000000, 0.0005855300000000 ] - [ -0.0000640600000000, 0.0002844100000000, 0.0003807300000000 ] - [ 0.0003839600000000, -0.0002406000000000, 0.0007736700000000 ] - [ 0.0007122600000000, -0.0000907900000000, -0.0006451500000000 ] - [ -0.0006137700000000, -0.0000821000000000, -0.0013749300000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005535000000000, 0.0003082200000000, 0.0000798300000000 ] - [ 0.0023431800000000, 0.0001591200000000, -0.0067137900000000 ] - [ 0.0003766000000000, -0.0002919400000000, -0.0016733200000000 ] - [ 0.0036064500000000, 0.0000146600000000, 0.0003456700000000 ] - [ -0.0016737200000000, 0.0001368500000000, -0.0015071900000000 ] - [ -0.0000694500000000, -0.0001500400000000, 0.0002570600000000 ] - [ -0.0001579800000000, 0.0000909700000000, 0.0007249500000000 ] - [ 0.0000012500000000, -0.0000546900000000, 0.0005799200000000 ] - [ 0.0000082800000000, 0.0000609300000000, 0.0005470900000000 ] - [ -0.0000008500000000, -0.0000049400000000, 0.0003718000000000 ] - [ 0.0000084900000000, -0.0000087500000000, 0.0005435400000000 ] - [ -0.0000059700000000, 0.0000149800000000, 0.0004482700000000 ] - [ 0.0000062200000000, 0.0000087800000000, 0.0005042100000000 ] - [ 0.0000686100000000, -0.0002105300000000, 0.0003726700000000 ] - [ -0.0000144600000000, -0.0000228800000000, 0.0000569600000000 ] - [ 0.0004765600000000, -0.0003413200000000, 0.0000943100000000 ] - [ 0.0000012500000000, -0.0000592400000000, 0.0006357200000000 ] - [ 0.0000095900000000, 0.0000057500000000, 0.0004236700000000 ] - [ -0.0000017500000000, 0.0000008000000000, 0.0005580400000000 ] - [ -0.0000472800000000, -0.0000113800000000, 0.0007027800000000 ] - [ 0.0000549400000000, -0.0000336400000000, 0.0007257800000000 ] - [ -0.0000236900000000, 0.0001717600000000, 0.0003789300000000 ] - [ -0.0008456300000000, -0.0000169200000000, 0.0007893400000000 ] - [ -0.0004598200000000, 0.0015791700000000, 0.0001696800000000 ] - [ -0.0004436700000000, -0.0015885600000000, 0.0003306900000000 ] - [ -0.0004378100000000, -0.0000474900000000, -0.0007334400000000 ] - [ -0.0003282700000000, 0.0012737900000000, -0.0037220500000000 ] - [ -0.0002480700000000, -0.0002286800000000, -0.0005690900000000 ] - [ 0.0002357300000000, -0.0001701700000000, -0.0003819600000000 ] - [ 0.0000640300000000, 0.0009321200000000, 0.0009861300000000 ] - [ 0.0000026100000000, -0.0000644000000000, 0.0004451500000000 ] - [ -0.0000049200000000, 0.0000520500000000, 0.0005128400000000 ] - [ -0.0255480100000000, 0.0012289600000000, -0.0460941500000000 ] - [ 0.0024927500000000, -0.0001416200000000, -0.0088572800000000 ] - [ -0.0002202700000000, 0.0005324900000000, 0.0010248000000000 ] - [ 0.0011519300000000, 0.0005751800000000, 0.0034449300000000 ] - [ 0.0000017900000000, -0.0000124400000000, 0.0020848700000000 ] - [ 0.0000149500000000, 0.0000096900000000, 0.0025059700000000 ] - [ 0.0001948000000000, 0.0016221900000000, 0.0019050200000000 ] - [ 0.0001392200000000, -0.0000236300000000, -0.0005821900000000 ] - [ -0.0000749300000000, 0.0000118200000000, 0.0025062000000000 ] - [ -0.0000533700000000, 0.0000015500000000, 0.0023805400000000 ] - [ -0.0004168900000000, -0.0010176000000000, 0.0022893400000000 ] - [ 0.0040167000000000, 0.0005587600000000, 0.0057883100000000 ] - [ 0.0021138500000000, -0.0005058200000000, -0.0042852800000000 ] - [ -0.0006763700000000, -0.0087987200000000, -0.0169646300000000 ] - [ 0.0004257900000000, -0.0031168400000000, 0.0026585700000000 ] - [ -0.0000746800000000, -0.0003800200000000, 0.0019426500000000 ] - [ 0.0004492600000000, 0.0021690000000000, 0.0019040600000000 ] - [ -0.0023706900000000, -0.0016252500000000, 0.0034099100000000 ] - [ 0.0317817600000000, 0.0018224500000000, 0.0742958800000000 ] - [ -0.0006534500000000, -0.0006816900000000, 0.0061196200000000 ] - [ -0.0030729600000000, -0.0016219900000000, 0.0015157500000000 ] - [ 0.0027636200000000, -0.0019582800000000, 0.0008803200000000 ] - [ 0.0005110300000000, -0.0003666000000000, -0.0008983800000000 ] - [ -0.0013313500000000, 0.0010393700000000, -0.0051438600000000 ] - [ 0.0005345900000000, 0.0006264400000000, -0.0009234800000000 ] - [ -0.0001491800000000, -0.0001540100000000, -0.0004669000000000 ] - [ -0.0039386800000000, -0.0001061700000000, -0.0125663000000000 ] - [ -0.0024415400000000, -0.0004729700000000, -0.0015546400000000 ] - [ -0.0004424500000000, 0.0004975800000000, -0.0010365100000000 ] - [ 0.0004494800000000, -0.0005065100000000, -0.0009956900000000 ] - [ -0.0002798300000000, 0.0000851700000000, -0.0008057800000000 ] - [ 0.0002777400000000, -0.0000959800000000, -0.0007991600000000 ] - [ -0.0000537500000000, -0.0002324400000000, -0.0015718300000000 ] - [ 0.0000132100000000, -0.0003058900000000, -0.0015583400000000 ] - [ -0.0000561300000000, -0.0000576700000000, -0.0003548700000000 ] - [ 0.0000467100000000, 0.0000629800000000, -0.0004204200000000 ] - [ 0.0005340000000000, 0.0011378000000000, -0.0009233100000000 ] - [ -0.0003814700000000, -0.0008905500000000, -0.0007319400000000 ] - [ 0.0000024300000000, 0.0000882700000000, -0.0013616800000000 ] - [ 0.0000006900000000, -0.0000365700000000, -0.0013648500000000 ] - [ -0.0004213800000000, 0.0003841300000000, -0.0009328900000000 ] - [ 0.0004347200000000, -0.0003821100000000, -0.0009837300000000 ] - [ -0.0003207200000000, 0.0001101200000000, -0.0010167500000000 ] - [ 0.0003023400000000, -0.0000936500000000, -0.0009375900000000 ] - [ 0.0000573300000000, 0.0002509600000000, -0.0015436600000000 ] - [ -0.0000535400000000, 0.0000866600000000, -0.0014332900000000 ] - [ 0.0003524800000000, 0.0007412800000000, -0.0011581300000000 ] - [ -0.0018382700000000, -0.0016107300000000, -0.0025371000000000 ] - [ 0.0001828000000000, -0.0006168900000000, -0.0003373100000000 ] - [ 0.0001589600000000, 0.0006700500000000, -0.0004685700000000 ] - [ -0.0002154100000000, 0.0000509100000000, -0.0020271800000000 ] - [ -0.0000046300000000, -0.0000977600000000, -0.0016645600000000 ] - [ -0.0005351600000000, -0.0070157700000000, 0.0037396900000000 ] - [ -0.0046967400000000, 0.0050391100000000, 0.0025181800000000 ] - [ -0.0003438900000000, 0.0001820200000000, 0.0015134100000000 ] - [ -0.0018414300000000, 0.0056174900000000, 0.0024711900000000 ] - [ -0.0004314700000000, 0.0033289700000000, 0.0004801600000000 ] - [ 0.0009064000000000, 0.0025044600000000, 0.0018147300000000 ] - [ 0.0002829100000000, 0.0006725800000000, -0.0006005500000000 ] - [ -0.0002883800000000, -0.0004176600000000, -0.0005597200000000 ] - [ 0.0001687000000000, -0.0002705000000000, -0.0003357200000000 ] - [ -0.0004919700000000, 0.0002243700000000, -0.0007328000000000 ] - [ -0.0007960200000000, 0.0002915500000000, 0.0006665700000000 ] - [ 0.0006981200000000, -0.0001144200000000, 0.0013861600000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000079800000000, 0.0000861200000000, -0.0000888400000000 ] - [ 0.0002556800000000, -0.0001793600000000, -0.0006306400000000 ] - [ 0.0000527900000000, 0.0000229800000000, -0.0000047400000000 ] - [ 0.0028270000000000, -0.0032425000000000, 0.0001326800000000 ] - [ -0.0017070700000000, 0.0000307500000000, 0.0002540700000000 ] - [ 0.0001117100000000, 0.0000615000000000, 0.0002471800000000 ] - [ -0.0005413900000000, -0.0000024200000000, -0.0000483500000000 ] - [ -0.0000008500000000, 0.0000020500000000, 0.0000708300000000 ] - [ 0.0000454800000000, 0.0000041300000000, 0.0000625700000000 ] - [ -0.0000470600000000, 0.0000013600000000, 0.0000110600000000 ] - [ 0.0000036500000000, -0.0000003000000000, 0.0000553200000000 ] - [ -0.0000117800000000, -0.0000050100000000, -0.0000457000000000 ] - [ 0.0000116600000000, -0.0000049700000000, 0.0000189700000000 ] - [ 0.0000119400000000, -0.0000130900000000, -0.0000022500000000 ] - [ -0.0000124400000000, -0.0000459300000000, 0.0000167000000000 ] - [ 0.0003573400000000, -0.0001375200000000, 0.0001977500000000 ] - [ -0.0000021600000000, -0.0000140300000000, 0.0001840100000000 ] - [ 0.0000317200000000, 0.0000108700000000, 0.0000077200000000 ] - [ -0.0000004900000000, -0.0000034000000000, 0.0000484800000000 ] - [ 0.0000048200000000, 0.0000052500000000, -0.0000258400000000 ] - [ -0.0000045300000000, 0.0000060100000000, 0.0000354500000000 ] - [ -0.0000016600000000, 0.0000145700000000, -0.0000103800000000 ] - [ 0.0000066900000000, -0.0000054300000000, 0.0000855700000000 ] - [ 0.0000058100000000, 0.0000923500000000, -0.0001949500000000 ] - [ -0.0004042300000000, -0.0001610300000000, 0.0000944600000000 ] - [ -0.0002708300000000, -0.0004018500000000, -0.0001280800000000 ] - [ -0.0040369400000000, 0.0000674700000000, -0.0043597700000000 ] - [ -0.0015277300000000, -0.0001090400000000, 0.0001868100000000 ] - [ 0.0029142100000000, 0.0034418400000000, 0.0002775100000000 ] - [ 0.0026295900000000, -0.0000461800000000, -0.0010297500000000 ] - [ 0.0004947800000000, 0.0002745100000000, 0.0004538600000000 ] - [ 0.0000248000000000, 0.0000067000000000, 0.0001611700000000 ] - [ -0.0014349700000000, 0.0037714900000000, -0.0019334100000000 ] - [ 0.0239031500000000, 0.0012129100000000, -0.0116740500000000 ] - [ 0.0470526900000000, -0.0002149800000000, 0.0363134200000000 ] - [ 0.0028923200000000, -0.0004129700000000, 0.0005550400000000 ] - [ 0.0003097200000000, -0.0000523300000000, -0.0001445000000000 ] - [ 0.0000035200000000, -0.0000008700000000, -0.0001400400000000 ] - [ 0.0000079800000000, 0.0000899200000000, -0.0000891300000000 ] - [ 0.0000646800000000, -0.0000018600000000, -0.0004980000000000 ] - [ -0.0002175300000000, 0.0000226900000000, -0.0000588600000000 ] - [ -0.0000233200000000, 0.0000196000000000, -0.0001538100000000 ] - [ -0.0001011200000000, -0.0000927400000000, -0.0000297900000000 ] - [ -0.0000327100000000, 0.0001380400000000, 0.0001369900000000 ] - [ 0.0016318600000000, 0.0006994500000000, -0.0021593800000000 ] - [ -0.0002265400000000, 0.0004697200000000, -0.0005192200000000 ] - [ -0.0001759600000000, -0.0001921800000000, 0.0003575600000000 ] - [ -0.0026023400000000, -0.0008940100000000, -0.0005283000000000 ] - [ -0.0041015200000000, 0.0005835200000000, 0.0014034800000000 ] - [ -0.0002225000000000, -0.0001191900000000, 0.0002824600000000 ] - [ 0.0027896800000000, 0.0014346700000000, 0.0031477400000000 ] - [ -0.0005663100000000, -0.0012191900000000, 0.0009746800000000 ] - [ -0.0893873200000000, -0.0002584000000000, -0.0158159600000000 ] - [ 0.0110231800000000, 0.0001060600000000, -0.0039917000000000 ] - [ -0.0006903000000000, -0.0028546000000000, 0.0026430900000000 ] - [ 0.0003592200000000, 0.0032282400000000, -0.0023421000000000 ] - [ 0.0010957500000000, 0.0003055300000000, -0.0007347800000000 ] - [ 0.0041110300000000, -0.0002252800000000, 0.0024955400000000 ] - [ 0.0003412000000000, -0.0005826100000000, 0.0000131000000000 ] - [ -0.0002789600000000, -0.0004607900000000, -0.0002628900000000 ] - [ -0.0000336100000000, 0.0000838100000000, -0.0000319100000000 ] - [ 0.0001186600000000, -0.0000936400000000, -0.0000281900000000 ] - [ -0.0000562300000000, 0.0000012300000000, 0.0001172100000000 ] - [ 0.0000469600000000, 0.0000013400000000, 0.0000105200000000 ] - [ 0.0000518400000000, 0.0000870200000000, 0.0000462300000000 ] - [ -0.0000542600000000, -0.0001150400000000, 0.0000447700000000 ] - [ 0.0000028600000000, 0.0000649900000000, 0.0000955000000000 ] - [ -0.0000223300000000, -0.0000400600000000, 0.0000759900000000 ] - [ 0.0001012700000000, 0.0000386800000000, -0.0001526400000000 ] - [ -0.0000589600000000, -0.0000922400000000, 0.0000625500000000 ] - [ 0.0003403800000000, 0.0001668000000000, 0.0007153900000000 ] - [ 0.0000739800000000, -0.0000893600000000, -0.0002140400000000 ] - [ -0.0001121400000000, 0.0000762600000000, 0.0000204800000000 ] - [ 0.0000202400000000, -0.0000624300000000, -0.0000246300000000 ] - [ -0.0000513500000000, 0.0000018700000000, 0.0000056500000000 ] - [ 0.0000603600000000, -0.0000105900000000, 0.0000766700000000 ] - [ 0.0000445400000000, 0.0001138500000000, 0.0000020300000000 ] - [ -0.0000397700000000, -0.0000865000000000, 0.0000412400000000 ] - [ 0.0001107000000000, 0.0001221400000000, -0.0000189200000000 ] - [ -0.0000790600000000, -0.0001511400000000, -0.0000024800000000 ] - [ 0.0000362500000000, -0.0000603500000000, 0.0000662200000000 ] - [ 0.0000041000000000, 0.0000606300000000, 0.0000679400000000 ] - [ -0.0001612500000000, 0.0001340200000000, -0.0001701000000000 ] - [ -0.0002779400000000, -0.0001239000000000, 0.0005341200000000 ] - [ 0.0002813300000000, 0.0000941500000000, 0.0004286900000000 ] - [ 0.0067703300000000, -0.0036530200000000, -0.0046780300000000 ] - [ -0.0018998300000000, 0.0013035000000000, 0.0004895600000000 ] - [ 0.0005966700000000, -0.0027682800000000, 0.0028365600000000 ] - [ 0.0007501200000000, 0.0000981400000000, 0.0002385400000000 ] - [ -0.0003881500000000, -0.0000046000000000, 0.0000046700000000 ] - [ 0.0017679600000000, -0.0028112700000000, -0.0021876100000000 ] - [ -0.0000368000000000, 0.0023346600000000, 0.0020756600000000 ] - [ -0.0036452300000000, 0.0010642900000000, -0.0038954700000000 ] - [ -0.0009116100000000, -0.0001577700000000, -0.0006373700000000 ] - [ -0.0001640800000000, 0.0000893900000000, 0.0001710200000000 ] - [ 0.0000769200000000, 0.0001272100000000, 0.0005341300000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000102800000000, -0.0000817100000000, 0.0001614800000000 ] - [ -0.0002547300000000, 0.0001782500000000, 0.0006262000000000 ] - [ -0.0000541700000000, -0.0000244300000000, 0.0001129100000000 ] - [ -0.0028179800000000, 0.0032232400000000, -0.0001856800000000 ] - [ 0.0016977100000000, -0.0000456400000000, -0.0001862000000000 ] - [ -0.0001135500000000, -0.0000608000000000, -0.0002533700000000 ] - [ 0.0005416300000000, -0.0000013800000000, 0.0001663600000000 ] - [ -0.0000052700000000, -0.0000054000000000, -0.0001170300000000 ] - [ -0.0000448800000000, -0.0000004600000000, 0.0000131600000000 ] - [ 0.0000456800000000, -0.0000010300000000, -0.0000133300000000 ] - [ -0.0000032300000000, 0.0000000500000000, 0.0000595400000000 ] - [ 0.0000077500000000, 0.0000015900000000, -0.0000017200000000 ] - [ -0.0000068800000000, 0.0000092000000000, 0.0000579900000000 ] - [ -0.0000125100000000, 0.0000135800000000, -0.0000001500000000 ] - [ 0.0000101300000000, 0.0000444000000000, 0.0000981000000000 ] - [ -0.0003574000000000, 0.0001332200000000, -0.0002424900000000 ] - [ 0.0000051200000000, 0.0000173200000000, -0.0001070200000000 ] - [ -0.0000331100000000, -0.0000106500000000, -0.0000083800000000 ] - [ 0.0000004200000000, 0.0000028900000000, 0.0000678900000000 ] - [ -0.0000094400000000, -0.0000088400000000, -0.0000209900000000 ] - [ 0.0000094400000000, -0.0000019800000000, 0.0000418700000000 ] - [ 0.0000007000000000, -0.0000139000000000, 0.0000088300000000 ] - [ -0.0000081100000000, 0.0000047400000000, 0.0000300000000000 ] - [ -0.0000116500000000, -0.0000945900000000, 0.0001458300000000 ] - [ 0.0004000500000000, 0.0001619500000000, -0.0000157700000000 ] - [ 0.0002659800000000, 0.0003976900000000, 0.0001245100000000 ] - [ 0.0041301300000000, -0.0000689200000000, 0.0045271900000000 ] - [ 0.0015091600000000, 0.0001244100000000, -0.0002453200000000 ] - [ -0.0028918700000000, -0.0034358400000000, -0.0002071400000000 ] - [ -0.0022676100000000, 0.0000407600000000, 0.0007255000000000 ] - [ -0.0004986300000000, -0.0002760500000000, -0.0003400200000000 ] - [ -0.0000287400000000, -0.0000095700000000, -0.0002063700000000 ] - [ 0.0014217700000000, -0.0037186500000000, 0.0018397000000000 ] - [ -0.0243720700000000, -0.0011994300000000, 0.0120959200000000 ] - [ -0.0485084500000000, 0.0001687500000000, -0.0383233800000000 ] - [ -0.0028996100000000, 0.0004219100000000, -0.0007869500000000 ] - [ -0.0003078400000000, 0.0000517100000000, 0.0000700000000000 ] - [ -0.0000036800000000, 0.0000008900000000, -0.0000965300000000 ] - [ -0.0000085400000000, -0.0000889500000000, 0.0000153500000000 ] - [ -0.0000640600000000, 0.0000005800000000, 0.0002563400000000 ] - [ 0.0002186000000000, -0.0000215200000000, -0.0000127100000000 ] - [ 0.0000228100000000, -0.0000202900000000, -0.0000806400000000 ] - [ 0.0000979900000000, 0.0000910000000000, -0.0000433700000000 ] - [ 0.0000317400000000, -0.0001356900000000, -0.0003689000000000 ] - [ -0.0016051600000000, -0.0006922900000000, 0.0020878200000000 ] - [ 0.0002291400000000, -0.0004684700000000, 0.0002557100000000 ] - [ 0.0001800200000000, 0.0001920100000000, -0.0004563000000000 ] - [ 0.0026171900000000, 0.0009045400000000, 0.0003086300000000 ] - [ 0.0039788400000000, -0.0003804100000000, -0.0013416200000000 ] - [ 0.0003494200000000, -0.0000967300000000, -0.0002579300000000 ] - [ -0.0028858400000000, -0.0014052500000000, -0.0030803200000000 ] - [ 0.0006709300000000, 0.0011756100000000, -0.0009336600000000 ] - [ 0.0910483700000000, 0.0005333300000000, 0.0172738800000000 ] - [ -0.0113299000000000, -0.0003146700000000, 0.0041414700000000 ] - [ 0.0008684200000000, 0.0031515400000000, -0.0026315300000000 ] - [ -0.0005047600000000, -0.0034318100000000, 0.0023613900000000 ] - [ -0.0009909100000000, -0.0002889900000000, 0.0007734800000000 ] - [ -0.0042122300000000, 0.0002006100000000, -0.0024532700000000 ] - [ -0.0004255000000000, 0.0007710300000000, 0.0000133600000000 ] - [ 0.0003634300000000, 0.0002562300000000, 0.0002857400000000 ] - [ -0.0001024400000000, 0.0001339000000000, 0.0000495400000000 ] - [ 0.0000160200000000, -0.0001267800000000, 0.0000477100000000 ] - [ -0.0000503300000000, 0.0000175200000000, -0.0000773200000000 ] - [ 0.0000582400000000, -0.0000186100000000, 0.0000296200000000 ] - [ 0.0000347000000000, 0.0001109500000000, -0.0000183100000000 ] - [ -0.0000334400000000, -0.0000837400000000, -0.0000197400000000 ] - [ 0.0001322900000000, 0.0001528700000000, -0.0000764800000000 ] - [ -0.0001122600000000, -0.0001775500000000, -0.0000550400000000 ] - [ 0.0000043200000000, -0.0000203800000000, 0.0001905700000000 ] - [ -0.0000486900000000, 0.0000729900000000, -0.0000233600000000 ] - [ -0.0004265500000000, 0.0000318100000000, -0.0006883400000000 ] - [ 0.0000110300000000, -0.0001084700000000, 0.0002394100000000 ] - [ -0.0000252000000000, 0.0001421600000000, -0.0000043900000000 ] - [ 0.0001139000000000, -0.0001561100000000, 0.0000439400000000 ] - [ -0.0000551900000000, 0.0000158900000000, 0.0000334100000000 ] - [ 0.0000449500000000, -0.0000072000000000, -0.0000368700000000 ] - [ 0.0000424200000000, 0.0000846200000000, 0.0000238700000000 ] - [ -0.0000485400000000, -0.0001117600000000, -0.0000186800000000 ] - [ 0.0000253400000000, 0.0000955000000000, 0.0000366200000000 ] - [ -0.0000570100000000, -0.0000695000000000, 0.0000223400000000 ] - [ 0.0000690300000000, 0.0000773600000000, -0.0000260800000000 ] - [ -0.0001096200000000, -0.0000763300000000, -0.0000274800000000 ] - [ 0.0000764700000000, 0.0000638200000000, 0.0001938600000000 ] - [ 0.0003644200000000, -0.0000743900000000, -0.0005124300000000 ] - [ -0.0004107600000000, 0.0001220800000000, -0.0004019900000000 ] - [ -0.0065843300000000, 0.0033932400000000, 0.0046400800000000 ] - [ 0.0017806500000000, -0.0012467600000000, -0.0004662800000000 ] - [ -0.0005042500000000, 0.0027334000000000, -0.0027748900000000 ] - [ -0.0006642300000000, 0.0001004200000000, -0.0001919300000000 ] - [ 0.0002960800000000, -0.0001941600000000, 0.0000414300000000 ] - [ -0.0016385700000000, 0.0030150900000000, 0.0022036800000000 ] - [ -0.0000890600000000, -0.0026323800000000, -0.0020696500000000 ] - [ 0.0038046000000000, -0.0010456900000000, 0.0039328600000000 ] - [ 0.0008039700000000, 0.0001352000000000, 0.0006751200000000 ] - [ 0.0000732600000000, 0.0001087400000000, -0.0001445300000000 ] - [ 0.0000142700000000, -0.0003264300000000, -0.0004983500000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000708100000000, -0.0001259500000000, 0.0000188900000000 ] - [ 0.0000350000000000, -0.0000940000000000, -0.0004865300000000 ] - [ -0.0000204100000000, -0.0006317600000000, 0.0000282600000000 ] - [ 0.0000080300000000, 0.0072284800000000, -0.0003530600000000 ] - [ 0.0004243000000000, -0.0004443800000000, -0.0004528600000000 ] - [ -0.0000031900000000, -0.0017121900000000, -0.0000017400000000 ] - [ 0.0003422200000000, 0.0000544500000000, 0.0007160400000000 ] - [ 0.0000273200000000, -0.0002963900000000, 0.0000242000000000 ] - [ 0.0000343700000000, 0.0002717500000000, 0.0000578200000000 ] - [ -0.0000506700000000, 0.0000059300000000, -0.0001157600000000 ] - [ 0.0000294000000000, 0.0000546400000000, 0.0000416700000000 ] - [ -0.0000102900000000, -0.0000018300000000, -0.0000618300000000 ] - [ 0.0000104100000000, 0.0000015100000000, -0.0000032100000000 ] - [ -0.0000069900000000, 0.0000288700000000, -0.0000152900000000 ] - [ 0.0000017100000000, -0.0000048300000000, 0.0000891100000000 ] - [ -0.0000648400000000, 0.0001245500000000, -0.0000395800000000 ] - [ -0.0000481700000000, -0.0003160700000000, 0.0000661200000000 ] - [ -0.0000174500000000, 0.0000006500000000, 0.0001086900000000 ] - [ -0.0000266900000000, -0.0000716800000000, 0.0000393600000000 ] - [ -0.0000039000000000, -0.0000012800000000, -0.0000300400000000 ] - [ 0.0000047100000000, 0.0000016900000000, 0.0000366700000000 ] - [ 0.0000075100000000, -0.0000306100000000, -0.0000172900000000 ] - [ -0.0000002100000000, 0.0000017000000000, -0.0000077000000000 ] - [ 0.0000675100000000, -0.0001297700000000, -0.0000539800000000 ] - [ 0.0000675300000000, 0.0001563900000000, 0.0000223200000000 ] - [ -0.0000155400000000, 0.0000304600000000, 0.0001680300000000 ] - [ -0.0000786600000000, 0.0024112000000000, -0.0000062900000000 ] - [ -0.0003353300000000, -0.0004119000000000, 0.0005045900000000 ] - [ 0.0003027300000000, 0.0035907700000000, 0.0006096100000000 ] - [ -0.0000286100000000, 0.0030231800000000, 0.0001273600000000 ] - [ 0.0002192600000000, -0.0002369800000000, -0.0009410800000000 ] - [ -0.0000496800000000, 0.0003007900000000, -0.0000068000000000 ] - [ 0.0001926900000000, -0.0000794900000000, -0.0018269700000000 ] - [ -0.0010813900000000, 0.0102251900000000, -0.0006431500000000 ] - [ 0.0002983900000000, 0.0197121800000000, 0.0003717000000000 ] - [ -0.0020274100000000, -0.0006093700000000, 0.0051336900000000 ] - [ 0.0003624900000000, -0.0000104700000000, -0.0010371700000000 ] - [ 0.0001989900000000, -0.0002942200000000, -0.0002046500000000 ] - [ -0.0000544500000000, -0.0001727400000000, -0.0001268400000000 ] - [ -0.0000089200000000, -0.0000098600000000, 0.0001509500000000 ] - [ 0.0001190900000000, -0.0000020000000000, 0.0007743000000000 ] - [ -0.0002061000000000, 0.0003737400000000, -0.0002068700000000 ] - [ 0.0000492100000000, 0.0001791100000000, -0.0001166600000000 ] - [ -0.0000036400000000, 0.0000089700000000, -0.0005847300000000 ] - [ 0.0000720900000000, -0.0003846500000000, 0.0020562900000000 ] - [ 0.0004924400000000, -0.0027181600000000, -0.0001610300000000 ] - [ -0.0001628500000000, -0.0050752700000000, 0.0000524500000000 ] - [ -0.0020344000000000, -0.0002916500000000, -0.0040598300000000 ] - [ 0.0002885800000000, -0.0003647600000000, -0.0000360300000000 ] - [ 0.0000277800000000, 0.0004981700000000, 0.0000462600000000 ] - [ 0.0013172200000000, 0.0014407300000000, 0.0017422400000000 ] - [ -0.0018362900000000, -0.0024569800000000, 0.0026181700000000 ] - [ -0.0005140000000000, -0.0451211800000000, 0.0017289700000000 ] - [ 0.0001555000000000, -0.0035437300000000, -0.0003974600000000 ] - [ -0.0042253800000000, 0.0037971400000000, -0.0089090500000000 ] - [ 0.0006537500000000, 0.0030889500000000, -0.0017279400000000 ] - [ 0.0000519300000000, 0.0015703700000000, -0.0001734300000000 ] - [ -0.0004478600000000, -0.0014130400000000, -0.0003388800000000 ] - [ -0.0001089800000000, 0.0001548900000000, 0.0005016400000000 ] - [ 0.0000676500000000, -0.0000990700000000, 0.0004706600000000 ] - [ -0.0001044300000000, 0.0004776100000000, -0.0001178400000000 ] - [ 0.0001005400000000, -0.0004694200000000, -0.0001174000000000 ] - [ 0.0000057700000000, -0.0001043800000000, 0.0003532700000000 ] - [ -0.0000015900000000, 0.0000653800000000, 0.0002075800000000 ] - [ 0.0000315100000000, 0.0001508900000000, 0.0000963900000000 ] - [ -0.0000592000000000, -0.0000491300000000, 0.0000462300000000 ] - [ 0.0001220500000000, 0.0001780300000000, -0.0000243200000000 ] - [ -0.0001185800000000, -0.0001763900000000, -0.0000191400000000 ] - [ 0.0000155700000000, -0.0000994100000000, 0.0000687300000000 ] - [ -0.0000136100000000, 0.0000942900000000, 0.0000831400000000 ] - [ 0.0006319300000000, 0.0001603700000000, 0.0018691700000000 ] - [ -0.0001818600000000, -0.0000567400000000, 0.0007414300000000 ] - [ -0.0000471800000000, -0.0002965800000000, 0.0001783500000000 ] - [ -0.0000295800000000, 0.0002966400000000, 0.0001730700000000 ] - [ -0.0000915600000000, 0.0000821300000000, -0.0001314700000000 ] - [ 0.0000922500000000, -0.0001058700000000, -0.0001859600000000 ] - [ 0.0000582600000000, 0.0000474000000000, 0.0000456500000000 ] - [ -0.0000313100000000, -0.0001526900000000, 0.0000854400000000 ] - [ -0.0000091400000000, 0.0000139200000000, 0.0001127400000000 ] - [ 0.0000107900000000, -0.0000212100000000, 0.0001160900000000 ] - [ 0.0000720400000000, 0.0001090600000000, 0.0000326200000000 ] - [ -0.0000737800000000, -0.0001054500000000, 0.0000231000000000 ] - [ -0.0000321000000000, 0.0000764600000000, -0.0007751200000000 ] - [ 0.0004016800000000, -0.0000968000000000, -0.0012570100000000 ] - [ -0.0001566700000000, 0.0010692400000000, 0.0001113200000000 ] - [ 0.0004188800000000, -0.0000187000000000, -0.0000860300000000 ] - [ 0.0020036800000000, -0.0017322200000000, -0.0031558600000000 ] - [ -0.0008303300000000, 0.0019247100000000, -0.0018276700000000 ] - [ 0.0000435700000000, 0.0012614900000000, -0.0000062200000000 ] - [ 0.0000535700000000, 0.0022417400000000, -0.0000839200000000 ] - [ -0.0013960900000000, 0.0032181800000000, 0.0013019500000000 ] - [ 0.0069367900000000, 0.0030726700000000, 0.0074590500000000 ] - [ -0.0000821800000000, -0.0032881500000000, 0.0002390800000000 ] - [ -0.0000832300000000, 0.0010310700000000, 0.0000002100000000 ] - [ -0.0000784500000000, 0.0000785300000000, -0.0003538100000000 ] - [ 0.0000353300000000, -0.0000568500000000, -0.0003651700000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000734200000000, 0.0001299700000000, 0.0000501900000000 ] - [ -0.0000373500000000, 0.0000942100000000, 0.0004790700000000 ] - [ 0.0000221700000000, 0.0006308500000000, 0.0000825100000000 ] - [ 0.0000383500000000, -0.0065518200000000, 0.0003612400000000 ] - [ -0.0004146400000000, 0.0004493300000000, 0.0005300400000000 ] - [ 0.0000033700000000, 0.0017128900000000, 0.0000020700000000 ] - [ -0.0003446700000000, -0.0000529300000000, -0.0006029100000000 ] - [ -0.0000333200000000, 0.0002933500000000, -0.0000712400000000 ] - [ -0.0000345500000000, -0.0002685100000000, 0.0000135800000000 ] - [ 0.0000500200000000, -0.0000062900000000, 0.0001118500000000 ] - [ -0.0000286300000000, -0.0000551200000000, 0.0000711000000000 ] - [ 0.0000069100000000, -0.0000016800000000, 0.0000128900000000 ] - [ -0.0000053200000000, 0.0000027000000000, 0.0000778100000000 ] - [ 0.0000069000000000, -0.0000284400000000, 0.0000114300000000 ] - [ -0.0000029800000000, 0.0000033000000000, 0.0000243400000000 ] - [ 0.0000638200000000, -0.0001285600000000, -0.0000058700000000 ] - [ 0.0000520800000000, 0.0003202600000000, 0.0000080600000000 ] - [ 0.0000167600000000, -0.0000000700000000, -0.0001108300000000 ] - [ 0.0000272200000000, 0.0000712900000000, 0.0000754400000000 ] - [ -0.0000002500000000, -0.0000024400000000, -0.0000186400000000 ] - [ 0.0000007300000000, 0.0000022500000000, 0.0000388300000000 ] - [ -0.0000079400000000, 0.0000311800000000, 0.0000134000000000 ] - [ -0.0000012400000000, -0.0000023300000000, 0.0001217800000000 ] - [ -0.0000727800000000, 0.0001270600000000, 0.0000034600000000 ] - [ -0.0000689700000000, -0.0001544100000000, 0.0000555500000000 ] - [ 0.0000161100000000, -0.0000356700000000, -0.0001723900000000 ] - [ 0.0000596700000000, -0.0024099000000000, 0.0001104600000000 ] - [ 0.0003358000000000, 0.0004072200000000, -0.0005536500000000 ] - [ -0.0002620000000000, -0.0041296800000000, -0.0005163000000000 ] - [ -0.0000062600000000, -0.0030227300000000, -0.0000993000000000 ] - [ -0.0002195900000000, 0.0002335000000000, 0.0010584200000000 ] - [ 0.0000485700000000, -0.0003049600000000, -0.0000445900000000 ] - [ -0.0001765400000000, 0.0001278600000000, 0.0017209000000000 ] - [ 0.0012359500000000, -0.0101959300000000, 0.0002771100000000 ] - [ -0.0000669300000000, -0.0197233900000000, -0.0001640700000000 ] - [ 0.0020311500000000, 0.0006358900000000, -0.0053589700000000 ] - [ -0.0003622600000000, 0.0000081200000000, 0.0009577800000000 ] - [ -0.0001992000000000, 0.0002948200000000, -0.0000396400000000 ] - [ 0.0000543600000000, 0.0001732800000000, 0.0000457800000000 ] - [ 0.0000068700000000, 0.0000075700000000, -0.0003993600000000 ] - [ -0.0001190300000000, 0.0000051000000000, -0.0008562500000000 ] - [ 0.0002069500000000, -0.0003759400000000, -0.0000367500000000 ] - [ -0.0000513200000000, -0.0001807700000000, 0.0000364000000000 ] - [ 0.0000059300000000, -0.0000065900000000, 0.0003431300000000 ] - [ -0.0000828700000000, 0.0003814500000000, -0.0021587300000000 ] - [ -0.0004969200000000, 0.0027195800000000, -0.0000954100000000 ] - [ 0.0001611200000000, 0.0050762500000000, -0.0001251700000000 ] - [ 0.0020361300000000, 0.0002792700000000, 0.0038320700000000 ] - [ -0.0004398500000000, 0.0005890600000000, 0.0000699800000000 ] - [ 0.0001101500000000, -0.0007176100000000, -0.0000214400000000 ] - [ -0.0014124400000000, -0.0014252400000000, -0.0016868300000000 ] - [ 0.0019040300000000, 0.0024445100000000, -0.0025295500000000 ] - [ 0.0002778300000000, 0.0451904400000000, -0.0018619400000000 ] - [ -0.0002644300000000, 0.0033478300000000, 0.0004112300000000 ] - [ 0.0043023900000000, -0.0035395800000000, 0.0088413800000000 ] - [ -0.0007855600000000, -0.0033026900000000, 0.0017343500000000 ] - [ 0.0000575400000000, -0.0015508900000000, 0.0002089100000000 ] - [ 0.0003723300000000, 0.0013964600000000, 0.0004063000000000 ] - [ 0.0000253800000000, 0.0000342400000000, -0.0004748700000000 ] - [ 0.0000174700000000, -0.0001059100000000, -0.0004356700000000 ] - [ -0.0000299100000000, -0.0002621600000000, 0.0001388500000000 ] - [ 0.0000332700000000, 0.0002498000000000, 0.0001430900000000 ] - [ -0.0001112600000000, 0.0001235800000000, -0.0003121400000000 ] - [ 0.0001065700000000, -0.0000824000000000, -0.0001650900000000 ] - [ 0.0000554200000000, 0.0000470500000000, -0.0000634700000000 ] - [ -0.0000277900000000, -0.0001497600000000, -0.0000160600000000 ] - [ 0.0000132100000000, 0.0000391000000000, 0.0000460200000000 ] - [ -0.0000139800000000, -0.0000397900000000, 0.0000437900000000 ] - [ 0.0000893100000000, 0.0001172800000000, -0.0000273500000000 ] - [ -0.0000928400000000, -0.0001129500000000, -0.0000412500000000 ] - [ -0.0007221700000000, 0.0000397200000000, -0.0018452100000000 ] - [ 0.0002710500000000, -0.0001395500000000, -0.0007133600000000 ] - [ -0.0000882600000000, 0.0005159700000000, -0.0001577700000000 ] - [ 0.0001636600000000, -0.0005152900000000, -0.0001511500000000 ] - [ -0.0000136400000000, -0.0000651700000000, 0.0001735000000000 ] - [ 0.0000126900000000, 0.0000882800000000, 0.0002293200000000 ] - [ 0.0000289600000000, 0.0001510500000000, -0.0000142200000000 ] - [ -0.0000563600000000, -0.0000457800000000, -0.0000578200000000 ] - [ 0.0001439300000000, 0.0002018700000000, -0.0000911400000000 ] - [ -0.0001455900000000, -0.0001986000000000, -0.0000930700000000 ] - [ 0.0000331100000000, -0.0000921900000000, 0.0000101700000000 ] - [ -0.0000305700000000, 0.0000896300000000, 0.0000196100000000 ] - [ -0.0000520700000000, 0.0001192500000000, 0.0008036900000000 ] - [ -0.0003160100000000, -0.0001037300000000, 0.0012876600000000 ] - [ 0.0000185200000000, -0.0008500200000000, -0.0000837400000000 ] - [ -0.0002260300000000, -0.0002455400000000, 0.0000531000000000 ] - [ -0.0021317100000000, 0.0017380300000000, 0.0032466000000000 ] - [ 0.0009432300000000, -0.0019439000000000, 0.0018812900000000 ] - [ 0.0000456700000000, -0.0010630200000000, 0.0000442600000000 ] - [ -0.0001360100000000, -0.0024392500000000, 0.0001149400000000 ] - [ 0.0015450100000000, -0.0030061700000000, -0.0012953500000000 ] - [ -0.0071440800000000, -0.0033291800000000, -0.0075191200000000 ] - [ 0.0001893800000000, 0.0033004600000000, -0.0001707100000000 ] - [ -0.0000291800000000, -0.0010593400000000, 0.0000326600000000 ] - [ -0.0000085000000000, 0.0001213900000000, 0.0003914500000000 ] - [ 0.0000533300000000, -0.0001396900000000, 0.0003995400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000014800000000, -0.0001055700000000, -0.0004499100000000 ] - [ 0.0000520800000000, -0.0007418700000000, -0.0004000700000000 ] - [ 0.0000759900000000, 0.0001032400000000, 0.0016094100000000 ] - [ 0.0006486700000000, 0.0004179100000000, 0.0052774800000000 ] - [ -0.0005379000000000, 0.0000038700000000, 0.0032419000000000 ] - [ 0.0001203000000000, 0.0001136000000000, 0.0014053200000000 ] - [ -0.0006031400000000, 0.0001597700000000, -0.0005906900000000 ] - [ -0.0000441000000000, 0.0000522100000000, -0.0006521800000000 ] - [ -0.0010800400000000, -0.0000460600000000, -0.0015389900000000 ] - [ -0.0000476800000000, -0.0001591400000000, -0.0007875300000000 ] - [ -0.0000306800000000, -0.0000149200000000, -0.0008313300000000 ] - [ -0.0000048900000000, -0.0000016400000000, -0.0010365500000000 ] - [ 0.0000054400000000, 0.0000053500000000, -0.0009374200000000 ] - [ -0.0000172000000000, 0.0000224900000000, -0.0007273500000000 ] - [ -0.0000026900000000, 0.0001246900000000, -0.0007530600000000 ] - [ -0.0004884300000000, 0.0001565600000000, -0.0017197100000000 ] - [ 0.0000389600000000, -0.0000060700000000, -0.0005173500000000 ] - [ 0.0000069100000000, 0.0000423100000000, -0.0006424000000000 ] - [ -0.0000008100000000, -0.0000012600000000, -0.0007733700000000 ] - [ -0.0000037300000000, -0.0000060000000000, -0.0010715900000000 ] - [ 0.0000061200000000, 0.0000041600000000, -0.0009710400000000 ] - [ 0.0000011100000000, -0.0000246300000000, -0.0006830100000000 ] - [ 0.0000437700000000, -0.0000398200000000, -0.0008739200000000 ] - [ -0.0000058500000000, -0.0001711600000000, -0.0005026800000000 ] - [ 0.0005492200000000, 0.0003416200000000, -0.0015369200000000 ] - [ 0.0002561100000000, 0.0011126100000000, -0.0003951100000000 ] - [ -0.0015310700000000, 0.0002302800000000, 0.0022225900000000 ] - [ -0.0003302600000000, 0.0000701600000000, 0.0032217100000000 ] - [ 0.0004114900000000, -0.0001889600000000, 0.0054445500000000 ] - [ -0.0018651100000000, 0.0001506100000000, 0.0066803200000000 ] - [ 0.0003725600000000, -0.0016559000000000, -0.0008461800000000 ] - [ 0.0012848600000000, 0.0000232100000000, -0.0015368300000000 ] - [ -0.0002500200000000, -0.0095327900000000, -0.0006904800000000 ] - [ -0.0013121300000000, -0.0045941800000000, 0.0166649900000000 ] - [ 0.0130090700000000, -0.0007272700000000, 0.0412087400000000 ] - [ 0.0037162600000000, 0.0089846700000000, -0.0044255400000000 ] - [ 0.0003829600000000, -0.0001255500000000, -0.0039904200000000 ] - [ 0.0000027300000000, 0.0000534600000000, -0.0044029600000000 ] - [ -0.0000140500000000, -0.0001553600000000, -0.0039067500000000 ] - [ -0.0000017900000000, 0.0002342600000000, -0.0040537100000000 ] - [ -0.0000653200000000, 0.0006040400000000, -0.0041026400000000 ] - [ 0.0002098600000000, -0.0000504700000000, -0.0047949800000000 ] - [ 0.0001473300000000, 0.0001517500000000, -0.0043157100000000 ] - [ -0.0002520200000000, -0.0004538300000000, -0.0051220500000000 ] - [ -0.0012610000000000, 0.0039338500000000, -0.0031321500000000 ] - [ -0.0000551800000000, -0.0002758200000000, 0.0075879300000000 ] - [ -0.0000496300000000, 0.0000016100000000, 0.0069451200000000 ] - [ -0.0029897000000000, -0.0016139000000000, -0.0037199100000000 ] - [ -0.0009572500000000, -0.0014793800000000, 0.0003824100000000 ] - [ 0.0013204400000000, -0.0014606100000000, -0.0006668300000000 ] - [ -0.0000536100000000, 0.0030535200000000, -0.0014807800000000 ] - [ 0.0007110100000000, 0.0028738000000000, -0.0017869100000000 ] - [ -0.0153660600000000, 0.0019487800000000, -0.0864844000000000 ] - [ 0.0040574300000000, 0.0003051600000000, -0.0135060800000000 ] - [ 0.0037568300000000, -0.0053594600000000, 0.0018690700000000 ] - [ -0.0009402900000000, -0.0033230900000000, -0.0022110500000000 ] - [ 0.0005503400000000, 0.0001218800000000, -0.0006352500000000 ] - [ 0.0031010000000000, 0.0000768100000000, 0.0015781000000000 ] - [ -0.0007506900000000, 0.0019572100000000, 0.0032713400000000 ] - [ 0.0005712000000000, 0.0011730900000000, 0.0026369900000000 ] - [ 0.0005566300000000, -0.0005220800000000, 0.0015619200000000 ] - [ -0.0006948900000000, 0.0002456400000000, 0.0024352700000000 ] - [ 0.0003355500000000, -0.0001119600000000, 0.0016107600000000 ] - [ -0.0003271600000000, 0.0001463200000000, 0.0014688700000000 ] - [ 0.0000757900000000, 0.0001789600000000, 0.0026558900000000 ] - [ -0.0000758600000000, -0.0001302800000000, 0.0026444700000000 ] - [ -0.0004975900000000, -0.0004315600000000, 0.0016526900000000 ] - [ 0.0004931900000000, 0.0003021000000000, 0.0016900600000000 ] - [ -0.0004937000000000, -0.0001737200000000, 0.0020610400000000 ] - [ 0.0003558500000000, 0.0003027600000000, 0.0014007800000000 ] - [ -0.0000390000000000, 0.0005853600000000, 0.0032722900000000 ] - [ 0.0005561700000000, 0.0002821400000000, 0.0020824800000000 ] - [ 0.0005333100000000, -0.0004005500000000, 0.0016766600000000 ] - [ -0.0005923000000000, 0.0005538700000000, 0.0015816600000000 ] - [ 0.0004038100000000, -0.0002350400000000, 0.0015795400000000 ] - [ -0.0003864400000000, 0.0000825200000000, 0.0015943000000000 ] - [ 0.0000331900000000, 0.0001288300000000, 0.0029020100000000 ] - [ -0.0000737600000000, -0.0001708900000000, 0.0027553600000000 ] - [ -0.0006094700000000, -0.0004291200000000, 0.0018191300000000 ] - [ 0.0006514400000000, 0.0005867100000000, 0.0018475600000000 ] - [ -0.0003291000000000, -0.0000460000000000, 0.0013974300000000 ] - [ 0.0003221700000000, -0.0000177800000000, 0.0017003300000000 ] - [ -0.0002007200000000, -0.0002711900000000, 0.0022704500000000 ] - [ -0.0002305200000000, -0.0005492900000000, 0.0026390500000000 ] - [ -0.0010757900000000, 0.0014534900000000, -0.0008724200000000 ] - [ -0.0117169900000000, 0.0085994400000000, 0.0132477500000000 ] - [ 0.0013598600000000, -0.0047657600000000, -0.0004440600000000 ] - [ 0.0017089100000000, -0.0028462800000000, -0.0008399900000000 ] - [ 0.0002596600000000, 0.0000741800000000, -0.0057024000000000 ] - [ -0.0000281900000000, 0.0000003500000000, -0.0057482700000000 ] - [ -0.0004918100000000, 0.0032364900000000, -0.0021381400000000 ] - [ 0.0055944300000000, 0.0049597300000000, 0.0015497500000000 ] - [ 0.0012129800000000, -0.0035070800000000, 0.0126113900000000 ] - [ -0.0010447200000000, -0.0018871800000000, -0.0013565700000000 ] - [ 0.0001359800000000, -0.0006905000000000, 0.0022690300000000 ] - [ -0.0001801200000000, -0.0008264500000000, 0.0020797400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000017400000000, 0.0001091300000000, 0.0005283000000000 ] - [ -0.0000490500000000, 0.0007406200000000, 0.0003992400000000 ] - [ -0.0000765700000000, -0.0001036400000000, -0.0014975900000000 ] - [ -0.0006566000000000, -0.0004221100000000, -0.0053298200000000 ] - [ 0.0005455900000000, 0.0000200100000000, -0.0031731400000000 ] - [ -0.0001213800000000, -0.0001148500000000, -0.0014130000000000 ] - [ 0.0006052000000000, -0.0001638600000000, 0.0007021400000000 ] - [ 0.0000395000000000, -0.0000571200000000, 0.0006025100000000 ] - [ 0.0010920400000000, 0.0000511600000000, 0.0016235300000000 ] - [ 0.0000467700000000, 0.0001614400000000, 0.0007853300000000 ] - [ 0.0000320600000000, 0.0000149200000000, 0.0009456300000000 ] - [ 0.0000015100000000, -0.0000016500000000, 0.0009880600000000 ] - [ -0.0000001500000000, -0.0000009300000000, 0.0010127200000000 ] - [ 0.0000171500000000, -0.0000218400000000, 0.0007246800000000 ] - [ 0.0000010100000000, -0.0001254100000000, 0.0008676900000000 ] - [ 0.0004856200000000, -0.0001596700000000, 0.0016742700000000 ] - [ -0.0000361100000000, 0.0000081000000000, 0.0005922100000000 ] - [ -0.0000074100000000, -0.0000425500000000, 0.0006398200000000 ] - [ 0.0000013300000000, 0.0000003800000000, 0.0008885500000000 ] - [ -0.0000002200000000, 0.0000020600000000, 0.0010236000000000 ] - [ -0.0000004300000000, -0.0000004600000000, 0.0010470500000000 ] - [ -0.0000013500000000, 0.0000249100000000, 0.0006805300000000 ] - [ -0.0000441700000000, 0.0000390600000000, 0.0009880100000000 ] - [ 0.0000004000000000, 0.0001672200000000, 0.0004549700000000 ] - [ -0.0005509700000000, -0.0003385400000000, 0.0016205300000000 ] - [ -0.0002574800000000, -0.0011123200000000, 0.0003922700000000 ] - [ 0.0016147200000000, -0.0002310700000000, -0.0019955400000000 ] - [ 0.0003285000000000, -0.0000912600000000, -0.0032723000000000 ] - [ -0.0004076900000000, 0.0001792500000000, -0.0053729200000000 ] - [ 0.0020930700000000, -0.0001535700000000, -0.0068767600000000 ] - [ -0.0003760400000000, 0.0016691900000000, 0.0009570700000000 ] - [ -0.0013020600000000, -0.0000250800000000, 0.0014972800000000 ] - [ 0.0002329900000000, 0.0095442000000000, 0.0006388200000000 ] - [ 0.0006520900000000, 0.0045235300000000, -0.0160862300000000 ] - [ -0.0149023800000000, 0.0006913700000000, -0.0431594600000000 ] - [ -0.0037356800000000, -0.0090621400000000, 0.0041651600000000 ] - [ -0.0003799800000000, 0.0001260600000000, 0.0039069500000000 ] - [ -0.0000014700000000, -0.0000554500000000, 0.0041621200000000 ] - [ 0.0000140300000000, 0.0001545500000000, 0.0038296000000000 ] - [ 0.0000026300000000, -0.0002349900000000, 0.0038151100000000 ] - [ 0.0000655800000000, -0.0006096500000000, 0.0040313100000000 ] - [ -0.0002124700000000, 0.0000518200000000, 0.0045589500000000 ] - [ -0.0001482200000000, -0.0001519800000000, 0.0042386100000000 ] - [ 0.0002495200000000, 0.0004534400000000, 0.0048826200000000 ] - [ 0.0012776800000000, -0.0039326300000000, 0.0030759900000000 ] - [ 0.0000587000000000, 0.0002753000000000, -0.0078346000000000 ] - [ 0.0000494400000000, -0.0000046700000000, -0.0070507000000000 ] - [ 0.0030082300000000, 0.0016227600000000, 0.0034710400000000 ] - [ 0.0007413100000000, 0.0017080000000000, -0.0003638500000000 ] - [ -0.0011880100000000, 0.0012329500000000, 0.0006855700000000 ] - [ -0.0000502000000000, -0.0030347700000000, 0.0015055900000000 ] - [ -0.0005924500000000, -0.0029511300000000, 0.0018089200000000 ] - [ 0.0177234400000000, -0.0016451400000000, 0.0876493500000000 ] - [ -0.0040751400000000, -0.0005038500000000, 0.0136475000000000 ] - [ -0.0036349000000000, 0.0056845000000000, -0.0018004700000000 ] - [ 0.0008043700000000, 0.0030765500000000, 0.0022599700000000 ] - [ -0.0004487500000000, -0.0001057600000000, 0.0006768300000000 ] - [ -0.0032135000000000, -0.0001089100000000, -0.0015268600000000 ] - [ 0.0006534000000000, -0.0017568500000000, -0.0032339400000000 ] - [ -0.0004758400000000, -0.0013712500000000, -0.0026110200000000 ] - [ -0.0006919700000000, 0.0007424700000000, -0.0015432300000000 ] - [ 0.0008320800000000, -0.0004659800000000, -0.0024234500000000 ] - [ -0.0004417200000000, 0.0001298700000000, -0.0015695300000000 ] - [ 0.0004331100000000, -0.0001639000000000, -0.0014275400000000 ] - [ 0.0000112500000000, 0.0000193600000000, -0.0026247400000000 ] - [ -0.0000111200000000, -0.0000681200000000, -0.0026166400000000 ] - [ 0.0006342200000000, 0.0006508000000000, -0.0016339200000000 ] - [ -0.0006278600000000, -0.0005224900000000, -0.0016691900000000 ] - [ 0.0005993200000000, 0.0001914200000000, -0.0020210200000000 ] - [ -0.0004633200000000, -0.0003211000000000, -0.0013624500000000 ] - [ -0.0000392600000000, -0.0003909900000000, -0.0032328500000000 ] - [ -0.0004763600000000, -0.0004826500000000, -0.0020455900000000 ] - [ -0.0006696400000000, 0.0006170600000000, -0.0016594200000000 ] - [ 0.0007267900000000, -0.0007724600000000, -0.0015602700000000 ] - [ -0.0005110300000000, 0.0002544000000000, -0.0015415500000000 ] - [ 0.0004937300000000, -0.0001002300000000, -0.0015548700000000 ] - [ 0.0000548000000000, 0.0000691100000000, -0.0028730800000000 ] - [ -0.0000136300000000, -0.0000278000000000, -0.0027302100000000 ] - [ 0.0007458400000000, 0.0006480000000000, -0.0018005500000000 ] - [ -0.0007862700000000, -0.0008072300000000, -0.0018262500000000 ] - [ 0.0004356000000000, 0.0000645700000000, -0.0013580400000000 ] - [ -0.0004281100000000, 0.0000004300000000, -0.0016605000000000 ] - [ 0.0001150300000000, 0.0004739600000000, -0.0022428200000000 ] - [ 0.0003178200000000, 0.0003567600000000, -0.0026086900000000 ] - [ 0.0009443100000000, -0.0012313300000000, 0.0008897100000000 ] - [ 0.0118342900000000, -0.0087958900000000, -0.0131684800000000 ] - [ -0.0014800700000000, 0.0048299700000000, 0.0004591600000000 ] - [ -0.0015979200000000, 0.0028287800000000, 0.0008651200000000 ] - [ -0.0001714600000000, 0.0001249300000000, 0.0057471700000000 ] - [ -0.0000645900000000, -0.0001985400000000, 0.0057929600000000 ] - [ 0.0006225200000000, -0.0029868600000000, 0.0021805100000000 ] - [ -0.0057633700000000, -0.0052746000000000, -0.0015008500000000 ] - [ -0.0010488700000000, 0.0035704100000000, -0.0128382900000000 ] - [ 0.0009478900000000, 0.0018844600000000, 0.0014048600000000 ] - [ -0.0002276500000000, 0.0008878800000000, -0.0022445400000000 ] - [ 0.0002726600000000, 0.0006281500000000, -0.0020487900000000 ]