# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b02a7c5-fd85-4326-9eb0-113fc10bf214/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 Sm2Be2GeO7 / P-42_1m (113) / materials id 14416](https://mdr.nims.go.jp/datasets/3c46bf80-23f1-4557-a8d3-2a8cb7b66fe3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.484203060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.484203060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.834111860000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.865237900000000, 0.365237900000000, 0.044147380000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.634762100000000, 0.865237900000000, 0.955852620000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.134762100000000, 0.634762100000000, 0.044147380000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.365237900000000, 0.134762100000000, 0.955852620000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.827189210000000, 0.920876500000000, 0.788252540000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.920876500000000, 0.172810790000000, 0.211747460000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.327189210000000, 0.579123500000000, 0.211747460000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.672810790000000, 0.420876500000000, 0.211747460000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.420876500000000, 0.327189210000000, 0.788252540000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.579123500000000, 0.672810790000000, 0.788252540000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.822023300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.177976700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.358112180000000, 0.141887820000000, 0.283485040000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.141887820000000, 0.641887820000000, 0.716514960000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.858112180000000, 0.358112180000000, 0.716514960000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.641887820000000, 0.858112180000000, 0.283485040000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.172810790000000, 0.079123500000000, 0.788252540000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.079123500000000, 0.827189210000000, 0.211747460000000 ] mass: 15.999400 - symbol: Ge # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Sm # 21 coordinates: [ 0.841418980000000, 0.658581020000000, 0.504543180000000 ] mass: 150.360000 - symbol: Sm # 22 coordinates: [ 0.658581020000000, 0.158581020000000, 0.495456820000000 ] mass: 150.360000 - symbol: Sm # 23 coordinates: [ 0.341418980000000, 0.841418980000000, 0.495456820000000 ] mass: 150.360000 - symbol: Sm # 24 coordinates: [ 0.158581020000000, 0.341418980000000, 0.504543180000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.133614760580801, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133614760580801, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206863231336149 ] # c*unit_cell: lattice: - [ 7.484203060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.484203060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.834111860000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.865237900000000, 0.365237900000000, 0.044147380000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.634762100000000, 0.865237900000000, 0.955852620000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.134762100000000, 0.634762100000000, 0.044147380000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.365237900000000, 0.134762100000000, 0.955852620000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.827189210000000, 0.920876500000000, 0.788252540000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.920876500000000, 0.172810790000000, 0.211747460000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.327189210000000, 0.579123500000000, 0.211747460000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.672810790000000, 0.420876500000000, 0.211747460000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.420876500000000, 0.327189210000000, 0.788252540000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.579123500000000, 0.672810790000000, 0.788252540000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.822023300000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.177976700000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.358112180000000, 0.141887820000000, 0.283485040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.141887820000000, 0.641887820000000, 0.716514960000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.858112180000000, 0.358112180000000, 0.716514960000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.641887820000000, 0.858112180000000, 0.283485040000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.172810790000000, 0.079123500000000, 0.788252540000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.079123500000000, 0.827189210000000, 0.211747460000000 ] mass: 15.999400 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 20 - symbol: Sm # 21 coordinates: [ 0.841418980000000, 0.658581020000000, 0.504543180000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.658581020000000, 0.158581020000000, 0.495456820000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 23 coordinates: [ 0.341418980000000, 0.841418980000000, 0.495456820000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 24 coordinates: [ 0.158581020000000, 0.341418980000000, 0.504543180000000 ] mass: 150.360000 reduced_to: 24supercell: lattice: - [ 7.484203060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.484203060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.668223720000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.865237900000000, 0.365237900000000, 0.022073690000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.865237900000000, 0.365237900000000, 0.522073690000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.634762100000000, 0.865237900000000, 0.477926310000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.634762100000000, 0.865237900000000, 0.977926310000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 5 coordinates: [ 0.134762100000000, 0.634762100000000, 0.022073690000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.134762100000000, 0.634762100000000, 0.522073690000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.365237900000000, 0.134762100000000, 0.477926310000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.365237900000000, 0.134762100000000, 0.977926310000000 ] mass: 9.012182 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.827189210000000, 0.920876500000000, 0.394126270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.827189210000000, 0.920876500000000, 0.894126270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.920876500000000, 0.172810790000000, 0.105873730000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.920876500000000, 0.172810790000000, 0.605873730000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.327189210000000, 0.579123500000000, 0.105873730000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.327189210000000, 0.579123500000000, 0.605873730000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.672810790000000, 0.420876500000000, 0.105873730000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.672810790000000, 0.420876500000000, 0.605873730000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.420876500000000, 0.327189210000000, 0.394126270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.420876500000000, 0.327189210000000, 0.894126270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.579123500000000, 0.672810790000000, 0.394126270000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.579123500000000, 0.672810790000000, 0.894126270000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.411011650000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.911011650000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.088988350000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.588988350000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.358112180000000, 0.141887820000000, 0.141742520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.358112180000000, 0.141887820000000, 0.641742520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.141887820000000, 0.641887820000000, 0.358257480000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.141887820000000, 0.641887820000000, 0.858257480000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.858112180000000, 0.358112180000000, 0.358257480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.858112180000000, 0.358112180000000, 0.858257480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.641887820000000, 0.858112180000000, 0.141742520000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.641887820000000, 0.858112180000000, 0.641742520000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.172810790000000, 0.079123500000000, 0.394126270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.172810790000000, 0.079123500000000, 0.894126270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.079123500000000, 0.827189210000000, 0.105873730000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.079123500000000, 0.827189210000000, 0.605873730000000 ] mass: 15.999400 reduced_to: 35 - symbol: Ge # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 39 - symbol: Sm # 41 coordinates: [ 0.841418980000000, 0.658581020000000, 0.252271590000000 ] mass: 150.360000 reduced_to: 41 - symbol: Sm # 42 coordinates: [ 0.841418980000000, 0.658581020000000, 0.752271590000000 ] mass: 150.360000 reduced_to: 41 - symbol: Sm # 43 coordinates: [ 0.658581020000000, 0.158581020000000, 0.247728410000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 44 coordinates: [ 0.658581020000000, 0.158581020000000, 0.747728410000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 45 coordinates: [ 0.341418980000000, 0.841418980000000, 0.247728410000000 ] mass: 150.360000 reduced_to: 45 - symbol: Sm # 46 coordinates: [ 0.341418980000000, 0.841418980000000, 0.747728410000000 ] mass: 150.360000 reduced_to: 45 - symbol: Sm # 47 coordinates: [ 0.158581020000000, 0.341418980000000, 0.252271590000000 ] mass: 150.360000 reduced_to: 47 - symbol: Sm # 48 coordinates: [ 0.158581020000000, 0.341418980000000, 0.752271590000000 ] mass: 150.360000 reduced_to: 47born_effective_charge:- # 1 (Be) - [ 1.667068920000000, -0.045795210000000, -0.027883960000000 ] - [ -0.045795210000000, 1.667068920000000, -0.027883970000000 ] - [ 0.156527340000000, 0.156527340000000, 2.045586530000000 ]- # 2 (Be) - [ 1.667068920000000, 0.045795210000000, -0.027883970000000 ] - [ 0.045795210000000, 1.667068920000000, 0.027883960000000 ] - [ 0.156527340000000, -0.156527340000000, 2.045586530000000 ]- # 3 (Be) - [ 1.667068920000000, -0.045795210000000, 0.027883960000000 ] - [ -0.045795210000000, 1.667068920000000, 0.027883970000000 ] - [ -0.156527340000000, -0.156527340000000, 2.045586530000000 ]- # 4 (Be) - [ 1.667068920000000, 0.045795210000000, 0.027883970000000 ] - [ 0.045795210000000, 1.667068920000000, -0.027883960000000 ] - [ -0.156527340000000, 0.156527340000000, 2.045586530000000 ]- # 5 (O) - [ -2.125062180000000, -0.113852500000000, -0.208291650000000 ] - [ -0.191830900000000, -1.972119640000000, -0.260311690000000 ] - [ -0.287209310000000, -0.235788720000000, -1.937014630000000 ]- # 6 (O) - [ -1.972119640000000, 0.191830900000000, 0.260311690000000 ] - [ 0.113852500000000, -2.125062180000000, -0.208291650000000 ] - [ 0.235788720000000, -0.287209310000000, -1.937014630000000 ]- # 7 (O) - [ -2.125062180000000, 0.113852500000000, 0.208291650000000 ] - [ 0.191830900000000, -1.972119640000000, -0.260311690000000 ] - [ 0.287209310000000, -0.235788720000000, -1.937014630000000 ]- # 8 (O) - [ -2.125062180000000, 0.113852500000000, -0.208291650000000 ] - [ 0.191830900000000, -1.972119640000000, 0.260311690000000 ] - [ -0.287209310000000, 0.235788720000000, -1.937014630000000 ]- # 9 (O) - [ -1.972119640000000, -0.191830900000000, -0.260311690000000 ] - [ -0.113852500000000, -2.125062180000000, -0.208291650000000 ] - [ -0.235788720000000, -0.287209310000000, -1.937014630000000 ]- # 10 (O) - [ -1.972119640000000, -0.191830900000000, 0.260311690000000 ] - [ -0.113852500000000, -2.125062180000000, 0.208291650000000 ] - [ 0.235788720000000, 0.287209310000000, -1.937014630000000 ]- # 11 (O) - [ -2.152856840000000, 0.030490100000000, 0.000000000000000 ] - [ 0.030490090000000, -2.152856840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.200732810000000 ]- # 12 (O) - [ -2.152856840000000, -0.030490090000000, 0.000000000000000 ] - [ -0.030490100000000, -2.152856840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.200732810000000 ]- # 13 (O) - [ -2.193056260000000, 0.269090410000000, 0.006162190000000 ] - [ 0.269090410000000, -2.193056260000000, -0.006162190000000 ] - [ 0.008826430000000, -0.008826430000000, -2.305588480000000 ]- # 14 (O) - [ -2.193056260000000, -0.269090410000000, 0.006162190000000 ] - [ -0.269090410000000, -2.193056260000000, 0.006162190000000 ] - [ 0.008826430000000, 0.008826430000000, -2.305588480000000 ]- # 15 (O) - [ -2.193056260000000, -0.269090410000000, -0.006162190000000 ] - [ -0.269090410000000, -2.193056260000000, -0.006162190000000 ] - [ -0.008826430000000, -0.008826430000000, -2.305588480000000 ]- # 16 (O) - [ -2.193056260000000, 0.269090410000000, -0.006162190000000 ] - [ 0.269090410000000, -2.193056260000000, 0.006162190000000 ] - [ -0.008826430000000, 0.008826430000000, -2.305588480000000 ]- # 17 (O) - [ -2.125062180000000, -0.113852500000000, 0.208291650000000 ] - [ -0.191830900000000, -1.972119640000000, 0.260311690000000 ] - [ 0.287209310000000, 0.235788720000000, -1.937014630000000 ]- # 18 (O) - [ -1.972119640000000, 0.191830900000000, -0.260311690000000 ] - [ 0.113852500000000, -2.125062180000000, 0.208291650000000 ] - [ -0.235788720000000, 0.287209310000000, -1.937014630000000 ]- # 19 (Ge) - [ 3.438306810000000, 0.116241810000000, 0.000000000000000 ] - [ -0.116241810000000, 3.438306810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.383285500000000 ]- # 20 (Ge) - [ 3.438306810000000, -0.116241810000000, 0.000000000000000 ] - [ 0.116241810000000, 3.438306810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.383285500000000 ]- # 21 (Sm) - [ 3.980444180000000, -0.418885580000000, -0.069220750000000 ] - [ -0.418885580000000, 3.980444180000000, 0.069220750000000 ] - [ -0.315554410000000, 0.315554410000000, 3.542754860000000 ]- # 22 (Sm) - [ 3.980444180000000, 0.418885580000000, -0.069220750000000 ] - [ 0.418885580000000, 3.980444180000000, -0.069220750000000 ] - [ -0.315554410000000, -0.315554410000000, 3.542754860000000 ]- # 23 (Sm) - [ 3.980444180000000, 0.418885580000000, 0.069220750000000 ] - [ 0.418885580000000, 3.980444180000000, 0.069220750000000 ] - [ 0.315554410000000, 0.315554410000000, 3.542754860000000 ]- # 24 (Sm) - [ 3.980444180000000, -0.418885580000000, 0.069220750000000 ] - [ -0.418885580000000, 3.980444180000000, -0.069220750000000 ] - [ 0.315554410000000, -0.315554410000000, 3.542754860000000 ]dielectric_constant: - [ 3.940667070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.940667070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.747196070000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1459568800000000, -0.0343614600000000, -0.0255023500000000 ] - [ 0.0001969700000000, -0.0000051800000000, 0.0003126800000000 ] - [ -0.0005506400000000, 0.0000632100000000, 0.0001135400000000 ] - [ -0.0017278900000000, -0.0019957600000000, -0.0005936000000000 ] - [ 0.0108016700000000, 0.0082087900000000, -0.0013768800000000 ] - [ -0.0000965300000000, -0.0003538600000000, 0.0008212500000000 ] - [ 0.0006367600000000, -0.0000622100000000, 0.0002668200000000 ] - [ 0.0038179100000000, 0.0019880300000000, -0.0003584000000000 ] - [ 0.0006363900000000, -0.0006944100000000, -0.0003398000000000 ] - [ 0.0021387500000000, 0.0010023700000000, 0.0017197200000000 ] - [ 0.0207781000000000, -0.0005723500000000, -0.0000925300000000 ] - [ 0.0003182400000000, -0.0005406400000000, -0.0006897100000000 ] - [ -0.0101484500000000, 0.0024022200000000, 0.0000311700000000 ] - [ -0.0003729800000000, 0.0003171500000000, -0.0003201000000000 ] - [ 0.0221125600000000, -0.0004768300000000, -0.0017214100000000 ] - [ 0.0004277700000000, -0.0001658200000000, 0.0000831000000000 ] - [ -0.0020410600000000, -0.0004192500000000, 0.0002654800000000 ] - [ -0.0060130800000000, -0.0015815300000000, -0.0033222400000000 ] - [ 0.0010192000000000, 0.0007887600000000, 0.0003864400000000 ] - [ -0.0013728000000000, 0.0042902800000000, -0.0038597100000000 ] - [ -0.0011039500000000, -0.0005664400000000, 0.0006431300000000 ] - [ -0.0011787700000000, -0.0004901600000000, -0.0006943200000000 ] - [ 0.0558964600000000, 0.0379262000000000, 0.0178677500000000 ] - [ 0.0004512400000000, 0.0005032800000000, -0.0006863500000000 ] - [ -0.0043724100000000, -0.0009891500000000, 0.0008711700000000 ] - [ -0.0003807600000000, -0.0006203400000000, -0.0002860900000000 ] - [ -0.0007184700000000, -0.0011880000000000, -0.0020312800000000 ] - [ -0.0026698900000000, -0.0016864800000000, 0.0039189100000000 ] - [ 0.0034241800000000, 0.0003386200000000, -0.0002399100000000 ] - [ 0.0257010200000000, 0.0007930000000000, 0.0031587900000000 ] - [ 0.0016644000000000, 0.0015794600000000, 0.0008666100000000 ] - [ 0.0000012400000000, 0.0004023600000000, -0.0002036700000000 ] - [ -0.0002746800000000, 0.0007487700000000, -0.0010382800000000 ] - [ -0.0023381200000000, 0.0007721800000000, 0.0018923500000000 ] - [ -0.0026641200000000, -0.0030671800000000, -0.0004194900000000 ] - [ 0.0000502200000000, -0.0000307500000000, -0.0002524700000000 ] - [ 0.0294166700000000, -0.0120996900000000, 0.0113652600000000 ] - [ 0.0003233200000000, -0.0000086600000000, -0.0004412900000000 ] - [ 0.0007546400000000, -0.0080199900000000, -0.0043981600000000 ] - [ -0.0006183900000000, 0.0003129500000000, 0.0008869100000000 ] - [ -0.0138642300000000, -0.0016276800000000, 0.0013428900000000 ] - [ -0.0033595800000000, -0.0010722700000000, 0.0004616600000000 ] - [ -0.0014204900000000, 0.0132012200000000, -0.0109453300000000 ] - [ -0.0000035300000000, 0.0024087500000000, 0.0051028600000000 ] - [ 0.0029735800000000, -0.0003124900000000, -0.0002287900000000 ] - [ 0.0030553400000000, -0.0002622100000000, 0.0002470500000000 ] - [ 0.0130773200000000, -0.0043933300000000, 0.0138206500000000 ] - [ 0.0035737600000000, -0.0003834700000000, -0.0064040300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1471334800000000, 0.0313221000000000, 0.0220001100000000 ] - [ -0.0002060500000000, -0.0000034700000000, -0.0002826100000000 ] - [ 0.0005593900000000, -0.0000715400000000, -0.0001351600000000 ] - [ 0.0017539400000000, 0.0019955500000000, 0.0005752700000000 ] - [ -0.0107615500000000, -0.0080920100000000, 0.0014488400000000 ] - [ 0.0001012500000000, 0.0003593700000000, -0.0008014700000000 ] - [ -0.0006466000000000, 0.0000722700000000, -0.0002929000000000 ] - [ -0.0038292100000000, -0.0020038400000000, 0.0003422300000000 ] - [ -0.0006238500000000, 0.0006987900000000, 0.0003649900000000 ] - [ -0.0021324500000000, -0.0010070400000000, -0.0017053000000000 ] - [ -0.0207606900000000, 0.0006431900000000, 0.0000976300000000 ] - [ -0.0003005400000000, 0.0005194500000000, 0.0006552400000000 ] - [ 0.0101195500000000, -0.0024080400000000, -0.0000790700000000 ] - [ 0.0003837900000000, -0.0003274200000000, 0.0003050800000000 ] - [ -0.0246916100000000, 0.0012066900000000, 0.0030056200000000 ] - [ -0.0004470300000000, 0.0001795100000000, -0.0001114100000000 ] - [ 0.0020487100000000, 0.0004242800000000, -0.0002422500000000 ] - [ 0.0060481900000000, 0.0015939200000000, 0.0033616100000000 ] - [ -0.0010284100000000, -0.0007967700000000, -0.0003655700000000 ] - [ 0.0013568000000000, -0.0043214000000000, 0.0038969200000000 ] - [ 0.0011067800000000, 0.0005678800000000, -0.0007177700000000 ] - [ 0.0011760000000000, 0.0004983700000000, 0.0006327300000000 ] - [ -0.0543804000000000, -0.0358559800000000, -0.0164010400000000 ] - [ -0.0004378000000000, -0.0004999200000000, 0.0007539900000000 ] - [ 0.0044029200000000, 0.0009705100000000, -0.0008147600000000 ] - [ 0.0004024700000000, 0.0005943000000000, 0.0003688500000000 ] - [ 0.0006931600000000, 0.0011642900000000, 0.0019661300000000 ] - [ 0.0026503700000000, 0.0016400400000000, -0.0039838700000000 ] - [ -0.0034034900000000, -0.0003041200000000, 0.0001628500000000 ] - [ -0.0256517000000000, -0.0007166100000000, -0.0025906000000000 ] - [ -0.0016980900000000, -0.0015577200000000, -0.0007943800000000 ] - [ -0.0000392700000000, -0.0003738700000000, 0.0002810100000000 ] - [ 0.0002614300000000, -0.0007638000000000, 0.0010680000000000 ] - [ 0.0023457800000000, -0.0007581600000000, -0.0018711600000000 ] - [ 0.0026672400000000, 0.0030548300000000, 0.0003817900000000 ] - [ -0.0000604300000000, 0.0000491700000000, 0.0002300200000000 ] - [ -0.0296846500000000, 0.0122459900000000, -0.0113017300000000 ] - [ -0.0003150400000000, 0.0000016800000000, 0.0004383800000000 ] - [ -0.0008386200000000, 0.0080261800000000, 0.0044368900000000 ] - [ 0.0006147600000000, -0.0003043100000000, -0.0008904900000000 ] - [ 0.0138822900000000, 0.0016122900000000, -0.0013785400000000 ] - [ 0.0033448000000000, 0.0010635800000000, -0.0004329900000000 ] - [ 0.0014876000000000, -0.0132046200000000, 0.0109919600000000 ] - [ 0.0000795300000000, -0.0023893200000000, -0.0051463700000000 ] - [ -0.0030114000000000, 0.0002806000000000, 0.0002197400000000 ] - [ -0.0030768300000000, 0.0002422100000000, -0.0002747800000000 ] - [ -0.0130227400000000, 0.0043762300000000, -0.0136864900000000 ] - [ -0.0035718100000000, 0.0003566700000000, 0.0063148400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0237097400000000, -0.0237097400000000, -0.1944652700000000 ] - [ 0.0002893200000000, 0.0002893200000000, 0.0059961900000000 ] - [ 0.0001337800000000, -0.0002891300000000, 0.0030947900000000 ] - [ -0.0005742200000000, 0.0003419900000000, -0.0034555000000000 ] - [ 0.0014128400000000, 0.0014128400000000, -0.0075627700000000 ] - [ -0.0008012900000000, -0.0008012900000000, 0.0030088400000000 ] - [ -0.0002891300000000, 0.0001337800000000, 0.0030947900000000 ] - [ 0.0003419900000000, -0.0005742200000000, -0.0034555000000000 ] - [ -0.0005010300000000, -0.0009330100000000, -0.0034374300000000 ] - [ 0.0015664900000000, 0.0002283000000000, 0.0061096600000000 ] - [ 0.0014794900000000, -0.0067566000000000, 0.0273398600000000 ] - [ 0.0009648900000000, -0.0018328700000000, -0.0053723300000000 ] - [ 0.0008957300000000, -0.0026173200000000, 0.0019756000000000 ] - [ 0.0004763000000000, 0.0007432300000000, -0.0021525400000000 ] - [ -0.0067566000000000, 0.0014794900000000, 0.0273398600000000 ] - [ -0.0018328700000000, 0.0009648900000000, -0.0053723300000000 ] - [ -0.0009330100000000, -0.0005010300000000, -0.0034374300000000 ] - [ 0.0002283000000000, 0.0015664900000000, 0.0061096600000000 ] - [ 0.0006642000000000, 0.0003337700000000, -0.0030262800000000 ] - [ -0.0025081200000000, -0.0001236800000000, 0.0052831000000000 ] - [ 0.0007495700000000, 0.0007495700000000, -0.0033679300000000 ] - [ -0.0009905800000000, -0.0009905800000000, 0.0031020000000000 ] - [ 0.0251194400000000, 0.0251194400000000, 0.0348285900000000 ] - [ 0.0010504600000000, 0.0010504600000000, -0.0050916700000000 ] - [ -0.0001142300000000, 0.0013205900000000, 0.0015631800000000 ] - [ -0.0009977500000000, -0.0014993000000000, -0.0026823100000000 ] - [ -0.0005589900000000, -0.0005589900000000, -0.0032053200000000 ] - [ 0.0025444300000000, 0.0025444300000000, 0.0045386600000000 ] - [ 0.0001582300000000, 0.0001582300000000, -0.0074945400000000 ] - [ 0.0021642500000000, 0.0021642500000000, 0.0858547200000000 ] - [ 0.0013205900000000, -0.0001142300000000, 0.0015631800000000 ] - [ -0.0014993000000000, -0.0009977500000000, -0.0026823100000000 ] - [ 0.0003337700000000, 0.0006642000000000, -0.0030262800000000 ] - [ -0.0001236800000000, -0.0025081200000000, 0.0052831000000000 ] - [ -0.0026173200000000, 0.0008957300000000, 0.0019756000000000 ] - [ 0.0007432300000000, 0.0004763000000000, -0.0021525400000000 ] - [ 0.0010917400000000, 0.0003056800000000, -0.0176762400000000 ] - [ 0.0011271700000000, -0.0002263800000000, 0.0056763200000000 ] - [ 0.0003056800000000, 0.0010917400000000, -0.0176762400000000 ] - [ -0.0002263800000000, 0.0011271700000000, 0.0056763200000000 ] - [ -0.0019200900000000, 0.0117484600000000, 0.0111435200000000 ] - [ 0.0014896800000000, -0.0150053400000000, 0.0068804800000000 ] - [ -0.0096950500000000, -0.0096950500000000, 0.0110502900000000 ] - [ 0.0119159100000000, 0.0119159100000000, 0.0083759900000000 ] - [ 0.0008606900000000, 0.0008606900000000, 0.0023470700000000 ] - [ 0.0004781200000000, 0.0004781200000000, -0.0004426300000000 ] - [ 0.0117484600000000, -0.0019200900000000, 0.0111435200000000 ] - [ -0.0150053400000000, 0.0014896800000000, 0.0068804800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0238067300000000, 0.0238067300000000, 0.2012186500000000 ] - [ -0.0003079500000000, -0.0003079500000000, -0.0059557500000000 ] - [ -0.0001123700000000, 0.0002687700000000, -0.0031287600000000 ] - [ 0.0005968600000000, -0.0003603200000000, 0.0034574800000000 ] - [ -0.0014109300000000, -0.0014109300000000, 0.0076518800000000 ] - [ 0.0008243500000000, 0.0008243500000000, -0.0030051000000000 ] - [ 0.0002687700000000, -0.0001123700000000, -0.0031287600000000 ] - [ -0.0003603200000000, 0.0005968600000000, 0.0034574800000000 ] - [ 0.0005389100000000, 0.0009577800000000, 0.0034826200000000 ] - [ -0.0015269900000000, -0.0001941200000000, -0.0060973300000000 ] - [ -0.0012812300000000, 0.0060863700000000, -0.0270506300000000 ] - [ -0.0009424200000000, 0.0017917200000000, 0.0053443600000000 ] - [ -0.0008565600000000, 0.0026086700000000, -0.0020262200000000 ] - [ -0.0004408100000000, -0.0007687900000000, 0.0021344000000000 ] - [ 0.0060863700000000, -0.0012812300000000, -0.0270506300000000 ] - [ 0.0017917200000000, -0.0009424200000000, 0.0053443600000000 ] - [ 0.0009577800000000, 0.0005389100000000, 0.0034826200000000 ] - [ -0.0001941200000000, -0.0015269900000000, -0.0060973300000000 ] - [ -0.0006877000000000, -0.0003750200000000, 0.0030762900000000 ] - [ 0.0024966700000000, 0.0000760900000000, -0.0052777400000000 ] - [ -0.0007496900000000, -0.0007496900000000, 0.0032885500000000 ] - [ 0.0009893000000000, 0.0009893000000000, -0.0032102800000000 ] - [ -0.0245999500000000, -0.0245999500000000, -0.0348006700000000 ] - [ -0.0010489900000000, -0.0010489900000000, 0.0051824200000000 ] - [ 0.0001394900000000, -0.0013504500000000, -0.0014771200000000 ] - [ 0.0010248100000000, 0.0014859900000000, 0.0027832100000000 ] - [ 0.0005366300000000, 0.0005366300000000, 0.0031376200000000 ] - [ -0.0025915200000000, -0.0025915200000000, -0.0046473000000000 ] - [ -0.0001326200000000, -0.0001326200000000, 0.0073621800000000 ] - [ -0.0024056500000000, -0.0024056500000000, -0.0932881800000000 ] - [ -0.0013504500000000, 0.0001394900000000, -0.0014771200000000 ] - [ 0.0014859900000000, 0.0010248100000000, 0.0027832100000000 ] - [ -0.0003750200000000, -0.0006877000000000, 0.0030762900000000 ] - [ 0.0000760900000000, 0.0024966700000000, -0.0052777400000000 ] - [ 0.0026086700000000, -0.0008565600000000, -0.0020262200000000 ] - [ -0.0007687900000000, -0.0004408100000000, 0.0021344000000000 ] - [ -0.0010018800000000, -0.0003344100000000, 0.0177935900000000 ] - [ -0.0011360100000000, 0.0002265100000000, -0.0057019800000000 ] - [ -0.0003344100000000, -0.0010018800000000, 0.0177935900000000 ] - [ 0.0002265100000000, -0.0011360100000000, -0.0057019800000000 ] - [ 0.0018942200000000, -0.0115964300000000, -0.0111319000000000 ] - [ -0.0015254400000000, 0.0151053200000000, -0.0069259600000000 ] - [ 0.0096251000000000, 0.0096251000000000, -0.0110577900000000 ] - [ -0.0119449100000000, -0.0119449100000000, -0.0084422100000000 ] - [ -0.0008941000000000, -0.0008941000000000, -0.0023776100000000 ] - [ -0.0005030400000000, -0.0005030400000000, 0.0004349600000000 ] - [ -0.0115964300000000, 0.0018942200000000, -0.0111319000000000 ] - [ 0.0151053200000000, -0.0015254400000000, -0.0069259600000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006212100000000, -0.0004280000000000, -0.0005135600000000 ] - [ 0.0021278900000000, -0.0015877400000000, 0.0015578200000000 ] - [ 0.0221620800000000, 0.0002266700000000, -0.0056802500000000 ] - [ 0.0004444500000000, 0.0005224100000000, -0.0018233900000000 ] - [ -0.0002570500000000, 0.0008020400000000, -0.0003460500000000 ] - [ -0.0023322600000000, 0.0043258300000000, 0.0001055500000000 ] - [ -0.0101590400000000, 0.0030688700000000, -0.0008979500000000 ] - [ -0.0003845700000000, 0.0000491100000000, -0.0004649900000000 ] - [ -0.2307736900000000, -0.0651146900000000, -0.0804447600000000 ] - [ -0.0010500700000000, -0.0002464300000000, 0.0003798600000000 ] - [ -0.0019160800000000, 0.0007835900000000, -0.0004520900000000 ] - [ -0.0038619000000000, 0.0046752000000000, 0.0043188000000000 ] - [ 0.0010291600000000, 0.0003873600000000, 0.0000527000000000 ] - [ 0.0028824300000000, -0.0005202100000000, -0.0010694000000000 ] - [ -0.0007875200000000, -0.0020208100000000, 0.0015156400000000 ] - [ -0.0010399300000000, 0.0013280800000000, -0.0009428300000000 ] - [ 0.0042760600000000, 0.0018304000000000, -0.0003028400000000 ] - [ 0.0005291100000000, 0.0001810200000000, 0.0004627200000000 ] - [ 0.0118450600000000, 0.0155546900000000, -0.0006796000000000 ] - [ 0.0002787900000000, 0.0003387700000000, 0.0007121100000000 ] - [ 0.0399269200000000, -0.0090279200000000, -0.0009445900000000 ] - [ 0.0007367200000000, -0.0002682100000000, 0.0008240600000000 ] - [ -0.0018577400000000, 0.0007246600000000, 0.0008042800000000 ] - [ -0.0005777400000000, -0.0005717800000000, 0.0005950300000000 ] - [ 0.0029755000000000, -0.0002272400000000, 0.0001708500000000 ] - [ 0.0029097900000000, -0.0003720400000000, -0.0000658000000000 ] - [ 0.0047892000000000, -0.0052067800000000, -0.0022296100000000 ] - [ 0.0001961000000000, -0.0006359100000000, 0.0008889200000000 ] - [ -0.0031047100000000, 0.0003537300000000, -0.0011627000000000 ] - [ -0.0006605800000000, 0.0004184200000000, 0.0006585300000000 ] - [ 0.0021066600000000, 0.0019559000000000, 0.0071339600000000 ] - [ 0.0032538300000000, 0.0020342200000000, -0.0117991200000000 ] - [ 0.0244623500000000, 0.0108457300000000, 0.0024654200000000 ] - [ 0.0003092200000000, 0.0002077500000000, 0.0006005000000000 ] - [ 0.0008458700000000, -0.0007881800000000, -0.0015847000000000 ] - [ 0.0090603800000000, -0.0047149100000000, 0.0122898300000000 ] - [ -0.0012649000000000, -0.0005236900000000, -0.0010658100000000 ] - [ -0.0024895200000000, -0.0047630100000000, 0.0046470000000000 ] - [ 0.0009795500000000, -0.0005167800000000, 0.0005595100000000 ] - [ 0.1177166100000000, 0.0453559900000000, 0.0780845600000000 ] - [ 0.0115280100000000, -0.0006770500000000, -0.0011154300000000 ] - [ 0.0052587900000000, -0.0005634200000000, -0.0008013900000000 ] - [ 0.0066715500000000, 0.0058028700000000, -0.0049435900000000 ] - [ 0.0021850900000000, 0.0023888300000000, 0.0007025400000000 ] - [ -0.0105047900000000, -0.0008465900000000, -0.0013176800000000 ] - [ -0.0068191800000000, -0.0007454500000000, -0.0012958100000000 ] - [ -0.0005006400000000, -0.0030805400000000, 0.0040988000000000 ] - [ -0.0017664200000000, -0.0007147500000000, -0.0016850500000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006441300000000, 0.0004065000000000, 0.0005277800000000 ] - [ -0.0021509800000000, 0.0015799100000000, -0.0015341700000000 ] - [ -0.0246348500000000, -0.0010135500000000, 0.0071864700000000 ] - [ -0.0004234300000000, -0.0005439900000000, 0.0017965900000000 ] - [ 0.0002858800000000, -0.0007764500000000, 0.0003624900000000 ] - [ 0.0023585700000000, -0.0042803200000000, -0.0000917000000000 ] - [ 0.0101026400000000, -0.0030458800000000, 0.0008513800000000 ] - [ 0.0003648900000000, -0.0000275300000000, 0.0004498200000000 ] - [ 0.2295763400000000, 0.0630451100000000, 0.0743643000000000 ] - [ 0.0010927600000000, 0.0002715200000000, -0.0003446200000000 ] - [ 0.0019344000000000, -0.0008346000000000, 0.0004290100000000 ] - [ 0.0038254700000000, -0.0046978800000000, -0.0043384700000000 ] - [ -0.0009790600000000, -0.0004182300000000, -0.0000995000000000 ] - [ -0.0028345400000000, 0.0004980700000000, 0.0010454700000000 ] - [ 0.0007630300000000, 0.0020726400000000, -0.0015453000000000 ] - [ 0.0010051600000000, -0.0013058700000000, 0.0009105500000000 ] - [ -0.0042353100000000, -0.0017855900000000, 0.0003293100000000 ] - [ -0.0005009700000000, -0.0001337900000000, -0.0004277600000000 ] - [ -0.0119411200000000, -0.0157585900000000, 0.0007232600000000 ] - [ -0.0003001400000000, -0.0003850000000000, -0.0006787000000000 ] - [ -0.0405523900000000, 0.0091611500000000, 0.0008934900000000 ] - [ -0.0007311300000000, 0.0002689500000000, -0.0009171700000000 ] - [ 0.0018238700000000, -0.0007116300000000, -0.0006996900000000 ] - [ 0.0005670400000000, 0.0005569600000000, -0.0005007200000000 ] - [ -0.0029354800000000, 0.0002103400000000, -0.0000922700000000 ] - [ -0.0028763600000000, 0.0003541300000000, 0.0001779700000000 ] - [ -0.0047859800000000, 0.0051126500000000, 0.0021224600000000 ] - [ -0.0002183100000000, 0.0006069300000000, -0.0009712500000000 ] - [ 0.0031167400000000, -0.0003380900000000, 0.0010682000000000 ] - [ 0.0006842500000000, -0.0003999700000000, -0.0007478400000000 ] - [ -0.0021057200000000, -0.0019480000000000, -0.0070952400000000 ] - [ -0.0032065500000000, -0.0020149100000000, 0.0118505000000000 ] - [ -0.0241095300000000, -0.0106138600000000, -0.0024527800000000 ] - [ -0.0003542700000000, -0.0002297300000000, -0.0005648200000000 ] - [ -0.0008838200000000, 0.0008281700000000, 0.0015413000000000 ] - [ -0.0089831400000000, 0.0046586900000000, -0.0120913600000000 ] - [ 0.0012576700000000, 0.0005253300000000, 0.0010646600000000 ] - [ 0.0024688300000000, 0.0047413900000000, -0.0046611600000000 ] - [ -0.0009709000000000, 0.0005121800000000, -0.0005703300000000 ] - [ -0.1136726600000000, -0.0428424200000000, -0.0736949200000000 ] - [ -0.0115434100000000, 0.0008374600000000, 0.0012265500000000 ] - [ -0.0052652300000000, 0.0005916500000000, 0.0008166800000000 ] - [ -0.0067997400000000, -0.0056506800000000, 0.0048226900000000 ] - [ -0.0021737500000000, -0.0023555200000000, -0.0007121400000000 ] - [ 0.0104424800000000, 0.0008502300000000, 0.0013562500000000 ] - [ 0.0067636400000000, 0.0007138900000000, 0.0012632300000000 ] - [ 0.0005649100000000, 0.0030172600000000, -0.0040437600000000 ] - [ 0.0018143300000000, 0.0006909900000000, 0.0016952700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007053100000000, -0.0020466100000000, -0.0009244800000000 ] - [ 0.0009894000000000, -0.0060375100000000, 0.0001952500000000 ] - [ 0.0007173200000000, 0.0207512900000000, -0.0013737900000000 ] - [ 0.0001841800000000, 0.0002982300000000, -0.0009509000000000 ] - [ 0.0007601600000000, 0.0010260600000000, -0.0006569900000000 ] - [ 0.0007725000000000, -0.0013764600000000, 0.0024883000000000 ] - [ -0.0024076000000000, -0.0026417600000000, -0.0026160700000000 ] - [ -0.0003327100000000, 0.0000685800000000, 0.0007541100000000 ] - [ -0.0642088700000000, -0.1016158400000000, -0.0539544300000000 ] - [ -0.0002351200000000, -0.0007941700000000, 0.0003086600000000 ] - [ 0.0009807900000000, 0.0008355400000000, -0.0024714600000000 ] - [ 0.0046215500000000, 0.0090175100000000, 0.0134260700000000 ] - [ -0.0003746600000000, 0.0000818200000000, 0.0002274500000000 ] - [ 0.0005282900000000, 0.0010254800000000, -0.0017101400000000 ] - [ 0.0020086900000000, 0.0048149200000000, 0.0004631800000000 ] - [ -0.0013423700000000, 0.0026149900000000, -0.0005517200000000 ] - [ 0.0006125000000000, 0.0042700100000000, 0.0003345800000000 ] - [ 0.0003621700000000, 0.0005402900000000, 0.0005704600000000 ] - [ 0.0165874100000000, 0.0118244700000000, -0.0015347800000000 ] - [ -0.0001888200000000, 0.0002696900000000, 0.0000731900000000 ] - [ -0.0089577600000000, -0.0058310900000000, -0.0003176300000000 ] - [ 0.0000578000000000, -0.0010914100000000, 0.0001138800000000 ] - [ -0.0046626400000000, 0.0040340200000000, 0.0041527900000000 ] - [ 0.0001209600000000, 0.0036377900000000, -0.0009775900000000 ] - [ -0.0019567000000000, -0.0007543100000000, -0.0013566100000000 ] - [ 0.0007538100000000, -0.0001707800000000, 0.0013877700000000 ] - [ -0.0055552200000000, 0.0034361500000000, 0.0005542000000000 ] - [ -0.0000782600000000, 0.0004033500000000, 0.0003813900000000 ] - [ 0.0004620300000000, 0.0113006500000000, -0.0028666400000000 ] - [ -0.0002153400000000, 0.0015361000000000, 0.0014090700000000 ] - [ 0.0027326300000000, -0.0042107100000000, 0.0031079600000000 ] - [ 0.0025418000000000, -0.0042459100000000, -0.0041312300000000 ] - [ 0.0107485100000000, 0.0028790700000000, 0.0009021500000000 ] - [ 0.0001957400000000, -0.0006416600000000, 0.0000536900000000 ] - [ -0.0009730900000000, -0.0018921800000000, 0.0010373400000000 ] - [ -0.0046337200000000, -0.0037868800000000, -0.0041775400000000 ] - [ 0.0000198200000000, -0.0008540400000000, -0.0007814700000000 ] - [ -0.0002326700000000, -0.0071960300000000, 0.0045899700000000 ] - [ -0.0003158200000000, 0.0025204700000000, 0.0002600900000000 ] - [ 0.0431551600000000, 0.0407447800000000, 0.0327076300000000 ] - [ 0.0038298400000000, 0.0163152100000000, 0.0059401700000000 ] - [ 0.0001810700000000, -0.0014492100000000, 0.0020268700000000 ] - [ 0.0034919000000000, 0.0031544900000000, 0.0054423700000000 ] - [ 0.0038240000000000, 0.0012521300000000, -0.0030728800000000 ] - [ -0.0006809500000000, 0.0066558000000000, 0.0006283900000000 ] - [ -0.0000697000000000, 0.0014168100000000, 0.0005534800000000 ] - [ -0.0005159800000000, -0.0069207300000000, 0.0024497600000000 ] - [ -0.0025967200000000, -0.0031684300000000, -0.0021138600000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006956200000000, 0.0020495300000000, 0.0009706300000000 ] - [ -0.0010136200000000, 0.0060298000000000, -0.0002222800000000 ] - [ -0.0009576000000000, -0.0207803600000000, 0.0013798200000000 ] - [ -0.0001684600000000, -0.0003134400000000, 0.0009501600000000 ] - [ -0.0007599300000000, -0.0010284900000000, 0.0006998100000000 ] - [ -0.0007649400000000, 0.0013455100000000, -0.0025114000000000 ] - [ 0.0024095900000000, 0.0026827400000000, 0.0026055900000000 ] - [ 0.0003184700000000, -0.0000504600000000, -0.0007632700000000 ] - [ 0.0638747800000000, 0.1027084900000000, 0.0547149800000000 ] - [ 0.0002633800000000, 0.0008096100000000, -0.0002970400000000 ] - [ -0.0009571300000000, -0.0008756900000000, 0.0024277500000000 ] - [ -0.0045468400000000, -0.0090066600000000, -0.0132907300000000 ] - [ 0.0004126200000000, -0.0000952100000000, -0.0002669700000000 ] - [ -0.0005082100000000, -0.0010278800000000, 0.0016989100000000 ] - [ -0.0020674700000000, -0.0048131400000000, -0.0005218800000000 ] - [ 0.0013061500000000, -0.0025960300000000, 0.0005361700000000 ] - [ -0.0006049000000000, -0.0042584900000000, -0.0002922200000000 ] - [ -0.0003434700000000, -0.0005069700000000, -0.0005500800000000 ] - [ -0.0168377900000000, -0.0119453900000000, 0.0015753800000000 ] - [ 0.0001676400000000, -0.0002913400000000, -0.0000628600000000 ] - [ 0.0090672900000000, 0.0057477800000000, 0.0002531900000000 ] - [ -0.0000622700000000, 0.0010857200000000, -0.0002173200000000 ] - [ 0.0047382300000000, -0.0040785000000000, -0.0041360700000000 ] - [ -0.0001074300000000, -0.0036362800000000, 0.0010857800000000 ] - [ 0.0019581200000000, 0.0007211800000000, 0.0014343500000000 ] - [ -0.0007307700000000, 0.0001285700000000, -0.0013132600000000 ] - [ 0.0055920300000000, -0.0034471100000000, -0.0006196200000000 ] - [ 0.0000552000000000, -0.0004102400000000, -0.0004911100000000 ] - [ -0.0004215000000000, -0.0112178600000000, 0.0027895300000000 ] - [ 0.0002376000000000, -0.0015090200000000, -0.0015096300000000 ] - [ -0.0027798900000000, 0.0042743300000000, -0.0030523100000000 ] - [ -0.0025025600000000, 0.0043156800000000, 0.0041150700000000 ] - [ -0.0106880900000000, -0.0029318500000000, -0.0008682100000000 ] - [ -0.0002230300000000, 0.0006169700000000, -0.0000380400000000 ] - [ 0.0009624800000000, 0.0019390300000000, -0.0010711800000000 ] - [ 0.0045321600000000, 0.0038802300000000, 0.0040739000000000 ] - [ -0.0000053900000000, 0.0008433800000000, 0.0008130900000000 ] - [ 0.0002471000000000, 0.0072001900000000, -0.0046253000000000 ] - [ 0.0003129000000000, -0.0025121100000000, -0.0002404500000000 ] - [ -0.0424524800000000, -0.0410555200000000, -0.0322454300000000 ] - [ -0.0038706100000000, -0.0173392700000000, -0.0067936100000000 ] - [ -0.0002080100000000, 0.0014341700000000, -0.0019959500000000 ] - [ -0.0036183900000000, -0.0028164000000000, -0.0057059000000000 ] - [ -0.0037929800000000, -0.0011923100000000, 0.0030793300000000 ] - [ 0.0006608000000000, -0.0067125100000000, -0.0006661400000000 ] - [ 0.0000559100000000, -0.0014395200000000, -0.0005209200000000 ] - [ 0.0005045100000000, 0.0069264500000000, -0.0024542100000000 ] - [ 0.0026211700000000, 0.0031487200000000, 0.0021399700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003563500000000, 0.0002476300000000, -0.0034483300000000 ] - [ 0.0017123900000000, -0.0033479200000000, 0.0061232400000000 ] - [ -0.0027216200000000, -0.0000171300000000, 0.0273080200000000 ] - [ 0.0000991300000000, 0.0006673500000000, -0.0053668400000000 ] - [ 0.0010546600000000, -0.0003691100000000, -0.0030405300000000 ] - [ -0.0018756700000000, 0.0038829000000000, 0.0053040200000000 ] - [ -0.0000473800000000, -0.0003836600000000, 0.0020169600000000 ] - [ 0.0003092200000000, -0.0002385700000000, -0.0021569300000000 ] - [ -0.0785870400000000, -0.0547617000000000, -0.1519595200000000 ] - [ 0.0003696800000000, 0.0003067700000000, 0.0038086800000000 ] - [ -0.0010478800000000, -0.0015559900000000, 0.0041692600000000 ] - [ 0.0041588000000000, 0.0122818400000000, 0.0080538300000000 ] - [ -0.0000670700000000, 0.0002415000000000, 0.0010809600000000 ] - [ 0.0010668100000000, -0.0017131200000000, -0.0019365900000000 ] - [ 0.0015218700000000, -0.0004873100000000, 0.0042276700000000 ] - [ -0.0009346200000000, 0.0005488500000000, -0.0016292800000000 ] - [ 0.0003116600000000, -0.0003139800000000, -0.0023707800000000 ] - [ 0.0005638200000000, 0.0004544100000000, 0.0022907800000000 ] - [ 0.0015864700000000, 0.0007322500000000, -0.0065671000000000 ] - [ -0.0000742700000000, -0.0007065900000000, 0.0040001800000000 ] - [ -0.0008422100000000, -0.0000032500000000, -0.0086627000000000 ] - [ 0.0002233400000000, 0.0002023100000000, 0.0042396300000000 ] - [ -0.0034318000000000, 0.0014944000000000, 0.0041460200000000 ] - [ 0.0004910800000000, 0.0002628200000000, -0.0014897800000000 ] - [ 0.0018450500000000, 0.0002420900000000, 0.0013393200000000 ] - [ 0.0002585500000000, 0.0010606900000000, -0.0009065300000000 ] - [ -0.0023519200000000, 0.0009544500000000, -0.0043290900000000 ] - [ -0.0000956300000000, -0.0008183100000000, 0.0037678700000000 ] - [ -0.0011223300000000, 0.0006700200000000, -0.0054095800000000 ] - [ 0.0000167900000000, 0.0001778700000000, 0.0039972000000000 ] - [ 0.0082465100000000, 0.0020531700000000, 0.0107793600000000 ] - [ -0.0129644300000000, -0.0036679000000000, 0.0149447500000000 ] - [ -0.0024952100000000, -0.0009105100000000, -0.0062619600000000 ] - [ -0.0005882000000000, -0.0000467400000000, 0.0030761000000000 ] - [ -0.0024382300000000, 0.0004428900000000, 0.0041685600000000 ] - [ 0.0134525100000000, -0.0043609200000000, 0.0080484100000000 ] - [ -0.0017867000000000, 0.0002766200000000, -0.0046491700000000 ] - [ 0.0003490100000000, 0.0009447900000000, 0.0049475900000000 ] - [ 0.0007943200000000, 0.0002636600000000, -0.0076421100000000 ] - [ 0.0760038600000000, 0.0344581000000000, 0.0860684000000000 ] - [ 0.0018676500000000, 0.0075163000000000, 0.0120025600000000 ] - [ -0.0000955800000000, 0.0038202700000000, -0.0061965200000000 ] - [ -0.0039318300000000, 0.0039686900000000, 0.0040296400000000 ] - [ 0.0030824600000000, -0.0030138400000000, -0.0055708500000000 ] - [ -0.0002384200000000, -0.0000399100000000, 0.0029581700000000 ] - [ -0.0004310900000000, -0.0004275500000000, -0.0053139600000000 ] - [ 0.0021541400000000, 0.0000245700000000, 0.0020180300000000 ] - [ -0.0030142900000000, -0.0010131900000000, -0.0040070200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003439200000000, -0.0002673000000000, 0.0034741000000000 ] - [ -0.0017201500000000, 0.0033295200000000, -0.0060832400000000 ] - [ 0.0019865300000000, -0.0002128200000000, -0.0270811200000000 ] - [ -0.0000875700000000, -0.0006826800000000, 0.0053465900000000 ] - [ -0.0010460200000000, 0.0003900600000000, 0.0030624200000000 ] - [ 0.0018950200000000, -0.0038664400000000, -0.0052544300000000 ] - [ 0.0000561600000000, 0.0004255800000000, -0.0019862400000000 ] - [ -0.0003234200000000, 0.0002490200000000, 0.0021286200000000 ] - [ 0.0762242800000000, 0.0539220700000000, 0.1505984000000000 ] - [ -0.0003389700000000, -0.0002883500000000, -0.0037815600000000 ] - [ 0.0010746400000000, 0.0015495600000000, -0.0042214600000000 ] - [ -0.0040785400000000, -0.0121143500000000, -0.0079841800000000 ] - [ 0.0000988000000000, -0.0002632800000000, -0.0011001400000000 ] - [ -0.0010322400000000, 0.0016855100000000, 0.0018941700000000 ] - [ -0.0015534600000000, 0.0005095000000000, -0.0042687000000000 ] - [ 0.0008992600000000, -0.0005269100000000, 0.0015866200000000 ] - [ -0.0003047800000000, 0.0003329200000000, 0.0024017600000000 ] - [ -0.0005459600000000, -0.0004233600000000, -0.0022588900000000 ] - [ -0.0015344200000000, -0.0006855600000000, 0.0066173900000000 ] - [ 0.0000536800000000, 0.0006736000000000, -0.0039727100000000 ] - [ 0.0010006900000000, -0.0000214300000000, 0.0085904300000000 ] - [ -0.0002251500000000, -0.0001948400000000, -0.0043224800000000 ] - [ 0.0034462600000000, -0.0014962100000000, -0.0040681600000000 ] - [ -0.0004899900000000, -0.0002563100000000, 0.0015633000000000 ] - [ -0.0018260600000000, -0.0002717500000000, -0.0012387100000000 ] - [ -0.0002344900000000, -0.0010857700000000, 0.0009698600000000 ] - [ 0.0023109300000000, -0.0009535400000000, 0.0042592200000000 ] - [ 0.0000709300000000, 0.0007876000000000, -0.0038593800000000 ] - [ 0.0011538200000000, -0.0006864600000000, 0.0053529600000000 ] - [ 0.0000079800000000, -0.0001518400000000, -0.0040879600000000 ] - [ -0.0083925500000000, -0.0020646800000000, -0.0108024600000000 ] - [ 0.0127511800000000, 0.0036309500000000, -0.0146849400000000 ] - [ 0.0024108200000000, 0.0008449900000000, 0.0062704500000000 ] - [ 0.0005599600000000, 0.0000304000000000, -0.0030456700000000 ] - [ 0.0024472100000000, -0.0004206000000000, -0.0042236700000000 ] - [ -0.0132746400000000, 0.0043099700000000, -0.0079887900000000 ] - [ 0.0017995500000000, -0.0002756300000000, 0.0046465000000000 ] - [ -0.0003498800000000, -0.0009615600000000, -0.0049050300000000 ] - [ -0.0008032000000000, -0.0002663200000000, 0.0076621100000000 ] - [ -0.0729007000000000, -0.0330121200000000, -0.0847592700000000 ] - [ -0.0018692000000000, -0.0080703100000000, -0.0122703900000000 ] - [ 0.0000653000000000, -0.0037835100000000, 0.0062103100000000 ] - [ 0.0038266700000000, -0.0037465700000000, -0.0042131400000000 ] - [ -0.0030505100000000, 0.0030275200000000, 0.0055653200000000 ] - [ 0.0002080200000000, -0.0000039600000000, -0.0030319600000000 ] - [ 0.0004094900000000, 0.0003980500000000, 0.0053125700000000 ] - [ -0.0021497300000000, -0.0000322600000000, -0.0020451600000000 ] - [ 0.0030305300000000, 0.0009898500000000, 0.0040267200000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011144800000000, -0.0005701900000000, 0.0007628400000000 ] - [ -0.0011767100000000, -0.0005125100000000, -0.0009822100000000 ] - [ 0.0559265100000000, -0.0380835700000000, 0.0256099100000000 ] - [ 0.0004468200000000, -0.0005074900000000, 0.0010389000000000 ] - [ -0.0010971900000000, -0.0005642500000000, -0.0007357500000000 ] - [ -0.0011790000000000, -0.0004760600000000, 0.0009963700000000 ] - [ 0.0543504100000000, -0.0357014400000000, -0.0241266700000000 ] - [ 0.0004402800000000, -0.0004955800000000, -0.0010623700000000 ] - [ 0.0405870200000000, -0.0091442900000000, -0.0009375800000000 ] - [ 0.0007436600000000, 0.0000660700000000, 0.0002354500000000 ] - [ 0.0040495100000000, -0.0007218900000000, -0.0015006100000000 ] - [ 0.0036344600000000, 0.0005680100000000, -0.0002486400000000 ] - [ -0.0018327100000000, 0.0046705700000000, 0.0034136200000000 ] - [ -0.0005557100000000, -0.0001278800000000, -0.0005094600000000 ] - [ -0.0018522800000000, 0.0047300500000000, -0.0034632400000000 ] - [ -0.0005885800000000, -0.0001004400000000, 0.0004706300000000 ] - [ -0.0057295500000000, -0.0091750900000000, 0.0000354600000000 ] - [ -0.0010832600000000, -0.0002635500000000, 0.0002067100000000 ] - [ -0.0058497600000000, -0.0090096700000000, 0.0000172000000000 ] - [ -0.0010948400000000, -0.0002739100000000, -0.0001910200000000 ] - [ -0.2105684700000000, 0.1071889700000000, -0.0009189100000000 ] - [ -0.0010665700000000, 0.0006149000000000, -0.0000412900000000 ] - [ 0.0019803200000000, 0.0000002000000000, 0.0000359200000000 ] - [ 0.0011446200000000, 0.0000001200000000, 0.0000432900000000 ] - [ -0.0025969700000000, -0.0035108900000000, 0.0045048200000000 ] - [ -0.0003893400000000, -0.0054532100000000, -0.0102939600000000 ] - [ 0.0040935300000000, 0.0016002000000000, -0.0009961700000000 ] - [ 0.0007166500000000, -0.0002050500000000, 0.0004356300000000 ] - [ 0.0041015800000000, 0.0016572200000000, 0.0009044900000000 ] - [ 0.0007450100000000, -0.0001751400000000, -0.0005224600000000 ] - [ -0.0026341900000000, -0.0034856000000000, -0.0044270200000000 ] - [ -0.0005109000000000, -0.0054288900000000, 0.0103322700000000 ] - [ 0.0398885600000000, -0.0088828900000000, 0.0009062900000000 ] - [ 0.0007264000000000, 0.0000537200000000, -0.0002118100000000 ] - [ 0.0040612200000000, -0.0007124200000000, 0.0014906300000000 ] - [ 0.0036369000000000, 0.0005618600000000, 0.0002707400000000 ] - [ 0.0051042200000000, 0.0002589500000000, 0.0000077800000000 ] - [ 0.0040285100000000, 0.0013771500000000, 0.0000389200000000 ] - [ -0.0021264000000000, 0.0021115400000000, 0.0000031300000000 ] - [ -0.0174277600000000, -0.0090187600000000, -0.0000551000000000 ] - [ -0.0031731900000000, 0.0035395100000000, 0.0027470200000000 ] - [ -0.0024394500000000, 0.0013647400000000, -0.0010393100000000 ] - [ 0.0187040600000000, 0.0057374100000000, -0.0108579800000000 ] - [ 0.0021288100000000, -0.0018423300000000, -0.0027294500000000 ] - [ 0.0183998800000000, 0.0053774000000000, 0.0102919900000000 ] - [ 0.0020787600000000, -0.0018766400000000, 0.0027271400000000 ] - [ -0.0031922800000000, 0.0034937400000000, -0.0027275200000000 ] - [ -0.0024381100000000, 0.0013473100000000, 0.0010513900000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006624000000000, 0.0006624000000000, -0.0033191800000000 ] - [ -0.0006730200000000, -0.0006730200000000, 0.0031598400000000 ] - [ 0.0174916800000000, -0.0174916800000000, 0.0347865800000000 ] - [ -0.0007021800000000, 0.0007021800000000, -0.0051358300000000 ] - [ -0.0006624000000000, -0.0006624000000000, -0.0033191800000000 ] - [ 0.0006730200000000, 0.0006730200000000, 0.0031598400000000 ] - [ -0.0174916800000000, 0.0174916800000000, 0.0347865800000000 ] - [ 0.0007021800000000, -0.0007021800000000, -0.0051358300000000 ] - [ -0.0009823000000000, -0.0002333600000000, -0.0085923800000000 ] - [ 0.0009028500000000, 0.0001899600000000, 0.0042886100000000 ] - [ -0.0041078400000000, 0.0007181100000000, 0.0040842100000000 ] - [ 0.0010581000000000, 0.0005097200000000, -0.0015564600000000 ] - [ -0.0007181100000000, 0.0041078400000000, 0.0040842100000000 ] - [ -0.0005097200000000, -0.0010581000000000, -0.0015564600000000 ] - [ 0.0007181100000000, -0.0041078400000000, 0.0040842100000000 ] - [ 0.0005097200000000, 0.0010581000000000, -0.0015564600000000 ] - [ -0.0002333600000000, -0.0009823000000000, -0.0085923800000000 ] - [ 0.0001899600000000, 0.0009028500000000, 0.0042886100000000 ] - [ 0.0002333600000000, 0.0009823000000000, -0.0085923800000000 ] - [ -0.0001899600000000, -0.0009028500000000, 0.0042886100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1450925300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046393500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012279900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021155000000000 ] - [ 0.0043582900000000, -0.0043582900000000, 0.0085651600000000 ] - [ -0.0136777600000000, 0.0136777600000000, 0.0209569500000000 ] - [ 0.0015840200000000, 0.0015840200000000, -0.0044547900000000 ] - [ 0.0003366900000000, 0.0003366900000000, 0.0031023200000000 ] - [ -0.0015840200000000, -0.0015840200000000, -0.0044547900000000 ] - [ -0.0003366900000000, -0.0003366900000000, 0.0031023200000000 ] - [ -0.0043582900000000, 0.0043582900000000, 0.0085651600000000 ] - [ 0.0136777600000000, -0.0136777600000000, 0.0209569500000000 ] - [ 0.0009823000000000, 0.0002333600000000, -0.0085923800000000 ] - [ -0.0009028500000000, -0.0001899600000000, 0.0042886100000000 ] - [ 0.0041078400000000, -0.0007181100000000, 0.0040842100000000 ] - [ -0.0010581000000000, -0.0005097200000000, -0.0015564600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058940200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046886500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058940200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046886500000000 ] - [ 0.0006588200000000, -0.0006588200000000, 0.0035396900000000 ] - [ -0.0028181200000000, 0.0028181200000000, -0.0039739200000000 ] - [ -0.0117626700000000, -0.0117626700000000, 0.0279904500000000 ] - [ -0.0046426300000000, -0.0046426300000000, -0.0097895200000000 ] - [ 0.0117626700000000, 0.0117626700000000, 0.0279904500000000 ] - [ 0.0046426300000000, 0.0046426300000000, -0.0097895200000000 ] - [ -0.0006588200000000, 0.0006588200000000, 0.0035396900000000 ] - [ 0.0028181200000000, -0.0028181200000000, -0.0039739200000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006952400000000, -0.0006952400000000, 0.0033395900000000 ] - [ 0.0006563800000000, 0.0006563800000000, -0.0031494100000000 ] - [ -0.0167622700000000, 0.0167622700000000, -0.0348425100000000 ] - [ 0.0007355100000000, -0.0007355100000000, 0.0051377800000000 ] - [ 0.0006952400000000, 0.0006952400000000, 0.0033395900000000 ] - [ -0.0006563800000000, -0.0006563800000000, -0.0031494100000000 ] - [ 0.0167622700000000, -0.0167622700000000, -0.0348425100000000 ] - [ -0.0007355100000000, 0.0007355100000000, 0.0051377800000000 ] - [ 0.0008540300000000, 0.0003243400000000, 0.0086685400000000 ] - [ -0.0008356700000000, -0.0001539200000000, -0.0042635200000000 ] - [ 0.0041673400000000, -0.0007858500000000, -0.0041385700000000 ] - [ -0.0010186100000000, -0.0005857400000000, 0.0014887200000000 ] - [ 0.0007858500000000, -0.0041673400000000, -0.0041385700000000 ] - [ 0.0005857400000000, 0.0010186100000000, 0.0014887200000000 ] - [ -0.0007858500000000, 0.0041673400000000, -0.0041385700000000 ] - [ -0.0005857400000000, -0.0010186100000000, 0.0014887200000000 ] - [ 0.0003243400000000, 0.0008540300000000, 0.0086685400000000 ] - [ -0.0001539200000000, -0.0008356700000000, -0.0042635200000000 ] - [ -0.0003243400000000, -0.0008540300000000, 0.0086685400000000 ] - [ 0.0001539200000000, 0.0008356700000000, -0.0042635200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1464414800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047496600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011212000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022027200000000 ] - [ -0.0044084700000000, 0.0044084700000000, -0.0085678700000000 ] - [ 0.0135017800000000, -0.0135017800000000, -0.0206299500000000 ] - [ -0.0016136900000000, -0.0016136900000000, 0.0043904700000000 ] - [ -0.0003512800000000, -0.0003512800000000, -0.0032161200000000 ] - [ 0.0016136900000000, 0.0016136900000000, 0.0043904700000000 ] - [ 0.0003512800000000, 0.0003512800000000, -0.0032161200000000 ] - [ 0.0044084700000000, -0.0044084700000000, -0.0085678700000000 ] - [ -0.0135017800000000, 0.0135017800000000, -0.0206299500000000 ] - [ -0.0008540300000000, -0.0003243400000000, 0.0086685400000000 ] - [ 0.0008356700000000, 0.0001539200000000, -0.0042635200000000 ] - [ -0.0041673400000000, 0.0007858500000000, -0.0041385700000000 ] - [ 0.0010186100000000, 0.0005857400000000, 0.0014887200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059014100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045841100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059014100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045841100000000 ] - [ -0.0006706400000000, 0.0006706400000000, -0.0036054200000000 ] - [ 0.0027818900000000, -0.0027818900000000, 0.0040194300000000 ] - [ 0.0125803100000000, 0.0125803100000000, -0.0288681100000000 ] - [ 0.0046586200000000, 0.0046586200000000, 0.0097778000000000 ] - [ -0.0125803100000000, -0.0125803100000000, -0.0288681100000000 ] - [ -0.0046586200000000, -0.0046586200000000, 0.0097778000000000 ] - [ 0.0006706400000000, -0.0006706400000000, -0.0036054200000000 ] - [ -0.0027818900000000, 0.0027818900000000, 0.0040194300000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043903400000000, 0.0015552300000000, -0.0000981300000000 ] - [ -0.0003923900000000, 0.0003844900000000, -0.0010142600000000 ] - [ -0.0006963700000000, 0.0011774200000000, -0.0005683000000000 ] - [ -0.0026393400000000, 0.0016510700000000, 0.0025725700000000 ] - [ 0.0016693900000000, -0.0009818600000000, -0.0013180100000000 ] - [ 0.0000223200000000, -0.0006051800000000, 0.0015029700000000 ] - [ 0.0034117400000000, -0.0003192800000000, -0.0001597000000000 ] - [ 0.0256550400000000, -0.0007332900000000, -0.0021383300000000 ] - [ 0.0029717800000000, -0.0019667400000000, 0.0018647900000000 ] - [ 0.0028969100000000, 0.0007485000000000, 0.0002496400000000 ] - [ 0.0112330300000000, -0.0003531900000000, -0.0007162800000000 ] - [ 0.0015311600000000, -0.0004166400000000, -0.0001684400000000 ] - [ -0.0030992500000000, -0.0004560800000000, 0.0011269000000000 ] - [ -0.0006682900000000, 0.0002206200000000, -0.0000071000000000 ] - [ 0.0047826200000000, 0.0056233500000000, -0.0023634100000000 ] - [ 0.0002002600000000, 0.0000728100000000, -0.0000839300000000 ] - [ -0.0042430000000000, 0.0019563200000000, 0.0020707500000000 ] - [ -0.0042963300000000, 0.0019978200000000, -0.0035899700000000 ] - [ -0.0007556400000000, -0.0002205500000000, -0.0002496700000000 ] - [ -0.0001676200000000, -0.0003709600000000, -0.0010675400000000 ] - [ -0.0026462000000000, -0.0035215600000000, 0.0043601400000000 ] - [ -0.0004978200000000, -0.0054406600000000, -0.0136042500000000 ] - [ 0.0041004800000000, -0.0016179900000000, 0.0016208500000000 ] - [ 0.0007354000000000, 0.0001920500000000, 0.0003858300000000 ] - [ -0.0711954500000000, 0.0143121300000000, 0.0120700400000000 ] - [ -0.0017113900000000, -0.0000035900000000, 0.0000703600000000 ] - [ -0.0005014100000000, -0.0061064400000000, -0.0019993600000000 ] - [ -0.0006283300000000, 0.0003643700000000, 0.0010980100000000 ] - [ 0.0092022800000000, 0.0061959900000000, 0.0015536000000000 ] - [ 0.0017087900000000, -0.0003640500000000, 0.0002798500000000 ] - [ 0.0052335700000000, -0.0086163400000000, -0.0003718700000000 ] - [ 0.0004840600000000, -0.0004612600000000, 0.0003450800000000 ] - [ 0.0021104700000000, 0.0027380800000000, -0.0082891400000000 ] - [ 0.0032548300000000, 0.0025061000000000, 0.0128444400000000 ] - [ 0.0034441900000000, 0.0051452800000000, 0.0009350200000000 ] - [ 0.0004010800000000, 0.0006299900000000, -0.0008062800000000 ] - [ 0.0046895200000000, -0.0045762400000000, 0.0026703000000000 ] - [ 0.0003591200000000, -0.0004861400000000, -0.0003522300000000 ] - [ -0.0119337000000000, -0.0044810700000000, -0.0051846800000000 ] - [ -0.0052278100000000, -0.0014746100000000, 0.0007575100000000 ] - [ -0.0060365100000000, 0.0007506700000000, 0.0000709300000000 ] - [ -0.0016902200000000, -0.0000051000000000, -0.0001740100000000 ] - [ 0.0017300200000000, -0.0047281800000000, -0.0023436900000000 ] - [ -0.0024008400000000, -0.0012693600000000, 0.0018113100000000 ] - [ 0.0157617900000000, 0.0003870700000000, 0.0007848000000000 ] - [ 0.0041441600000000, -0.0002561600000000, 0.0002661600000000 ] - [ 0.0130788600000000, -0.0011590800000000, -0.0028940800000000 ] - [ 0.0010053600000000, 0.0023822700000000, -0.0017491800000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0043793200000000, -0.0015872800000000, 0.0001522200000000 ] - [ 0.0003850800000000, -0.0003970100000000, 0.0010060800000000 ] - [ 0.0007209400000000, -0.0011805700000000, 0.0005296700000000 ] - [ 0.0026861900000000, -0.0016805400000000, -0.0025607300000000 ] - [ -0.0016873900000000, 0.0009834300000000, 0.0013502200000000 ] - [ -0.0000131300000000, 0.0006159100000000, -0.0014853700000000 ] - [ -0.0034218900000000, 0.0003287700000000, 0.0001333400000000 ] - [ -0.0257027400000000, 0.0007822700000000, 0.0024269200000000 ] - [ -0.0029315800000000, 0.0019471200000000, -0.0018039700000000 ] - [ -0.0028772200000000, -0.0007353500000000, -0.0002368700000000 ] - [ -0.0112844200000000, 0.0003272800000000, 0.0006327700000000 ] - [ -0.0015137300000000, 0.0003925300000000, 0.0001564700000000 ] - [ 0.0031320000000000, 0.0004264000000000, -0.0011558500000000 ] - [ 0.0006880700000000, -0.0002329500000000, -0.0000043300000000 ] - [ -0.0048025600000000, -0.0055247600000000, 0.0022936200000000 ] - [ -0.0002264500000000, -0.0000593200000000, 0.0000708700000000 ] - [ 0.0042417900000000, -0.0019372100000000, -0.0020429500000000 ] - [ 0.0042649000000000, -0.0020403800000000, 0.0037148100000000 ] - [ 0.0007193800000000, 0.0002050800000000, 0.0002746300000000 ] - [ 0.0001320600000000, 0.0003458300000000, 0.0010839600000000 ] - [ 0.0025836700000000, 0.0034742100000000, -0.0044183900000000 ] - [ 0.0004020400000000, 0.0054410300000000, 0.0135602200000000 ] - [ -0.0040961100000000, 0.0016396900000000, -0.0015648700000000 ] - [ -0.0007274000000000, -0.0001886900000000, -0.0002905400000000 ] - [ 0.0707540000000000, -0.0148615500000000, -0.0134495900000000 ] - [ 0.0017430200000000, -0.0000182300000000, 0.0000267900000000 ] - [ 0.0005311200000000, 0.0061688400000000, 0.0019250500000000 ] - [ 0.0006160400000000, -0.0003894200000000, -0.0011750600000000 ] - [ -0.0091135500000000, -0.0060794800000000, -0.0015926900000000 ] - [ -0.0016841200000000, 0.0003902300000000, -0.0003778700000000 ] - [ -0.0052578300000000, 0.0085361200000000, 0.0004232600000000 ] - [ -0.0005166700000000, 0.0004909100000000, -0.0002524600000000 ] - [ -0.0021104000000000, -0.0027733200000000, 0.0083559000000000 ] - [ -0.0032166800000000, -0.0025379000000000, -0.0128629600000000 ] - [ -0.0034393400000000, -0.0051633900000000, -0.0009808100000000 ] - [ -0.0004102800000000, -0.0006066200000000, 0.0007938100000000 ] - [ -0.0045899600000000, 0.0046338400000000, -0.0026272000000000 ] - [ -0.0003531100000000, 0.0004762700000000, 0.0003354100000000 ] - [ 0.0118976000000000, 0.0045482400000000, 0.0052937400000000 ] - [ 0.0052026300000000, 0.0014714400000000, -0.0007885100000000 ] - [ 0.0060147400000000, -0.0007437000000000, -0.0000598200000000 ] - [ 0.0016704800000000, 0.0000269800000000, 0.0001787000000000 ] - [ -0.0006754900000000, 0.0047852400000000, 0.0028126500000000 ] - [ 0.0024667000000000, 0.0013013800000000, -0.0018553700000000 ] - [ -0.0158026900000000, -0.0004826600000000, -0.0007123100000000 ] - [ -0.0041844600000000, 0.0002059300000000, -0.0003167200000000 ] - [ -0.0135755100000000, 0.0016677200000000, 0.0033556100000000 ] - [ -0.0010170500000000, -0.0023923400000000, 0.0017285100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008376100000000, 0.0008203000000000, 0.0015127500000000 ] - [ -0.0003382200000000, -0.0002542400000000, -0.0027104300000000 ] - [ -0.0019933800000000, 0.0019933800000000, -0.0031691300000000 ] - [ 0.0039573000000000, -0.0039573000000000, 0.0045595100000000 ] - [ -0.0008203000000000, -0.0008376100000000, 0.0015127500000000 ] - [ 0.0002542400000000, 0.0003382200000000, -0.0027104300000000 ] - [ 0.0001934000000000, -0.0001934000000000, -0.0074330700000000 ] - [ -0.0027446500000000, 0.0027446500000000, 0.0859068300000000 ] - [ 0.0001498500000000, -0.0013868800000000, 0.0012975100000000 ] - [ -0.0000988100000000, 0.0013533700000000, -0.0009068200000000 ] - [ 0.0028423000000000, -0.0011388300000000, -0.0053860400000000 ] - [ -0.0014568000000000, 0.0006826600000000, 0.0040206700000000 ] - [ 0.0011388300000000, -0.0028423000000000, -0.0053860400000000 ] - [ -0.0006826600000000, 0.0014568000000000, 0.0040206700000000 ] - [ -0.0022088900000000, -0.0005901800000000, -0.0042932600000000 ] - [ 0.0009113800000000, -0.0004243800000000, 0.0037882300000000 ] - [ 0.0031079200000000, 0.0071872300000000, 0.0108544100000000 ] - [ -0.0040876600000000, -0.0117318000000000, 0.0147445600000000 ] - [ 0.0013868800000000, -0.0001498500000000, 0.0012975100000000 ] - [ -0.0013533700000000, 0.0000988100000000, -0.0009068200000000 ] - [ 0.0044991500000000, -0.0044991500000000, 0.0085594700000000 ] - [ -0.0102589800000000, 0.0102589800000000, 0.0206575800000000 ] - [ -0.0009528400000000, 0.0009528400000000, -0.0043734100000000 ] - [ 0.0004769000000000, -0.0004769000000000, 0.0031981800000000 ] - [ 0.0126679400000000, -0.0126679400000000, -0.1853892100000000 ] - [ 0.0000352000000000, -0.0000352000000000, 0.0064028900000000 ] - [ -0.0019671900000000, 0.0015537900000000, 0.0026717300000000 ] - [ 0.0011196800000000, 0.0003164200000000, -0.0001733100000000 ] - [ -0.0015537900000000, 0.0019671900000000, 0.0026717300000000 ] - [ -0.0003164200000000, -0.0011196800000000, -0.0001733100000000 ] - [ 0.0003615100000000, -0.0003615100000000, -0.0054984800000000 ] - [ -0.0003064800000000, 0.0003064800000000, 0.0044748800000000 ] - [ -0.0071872300000000, -0.0031079200000000, 0.0108544100000000 ] - [ 0.0117318000000000, 0.0040876600000000, 0.0147445600000000 ] - [ 0.0005901800000000, 0.0022088900000000, -0.0042932600000000 ] - [ 0.0004243800000000, -0.0009113800000000, 0.0037882300000000 ] - [ 0.0035228700000000, 0.0098737000000000, 0.0073125800000000 ] - [ -0.0016054900000000, -0.0035435500000000, -0.0061685800000000 ] - [ -0.0098737000000000, -0.0035228700000000, 0.0073125800000000 ] - [ 0.0035435500000000, 0.0016054900000000, -0.0061685800000000 ] - [ 0.0008370800000000, -0.0008370800000000, 0.0038020500000000 ] - [ 0.0007242500000000, -0.0007242500000000, -0.0031839200000000 ] - [ -0.0017487600000000, -0.0024405300000000, 0.0132246300000000 ] - [ 0.0049760700000000, 0.0018849800000000, -0.0085498900000000 ] - [ 0.0024405300000000, 0.0017487600000000, 0.0132246300000000 ] - [ -0.0018849800000000, -0.0049760700000000, -0.0085498900000000 ] - [ -0.0051776900000000, 0.0051776900000000, 0.0168747700000000 ] - [ -0.0041124800000000, 0.0041124800000000, -0.0078664200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008515600000000, -0.0008438600000000, -0.0015230100000000 ] - [ 0.0003131000000000, 0.0002269700000000, 0.0027593300000000 ] - [ 0.0020073100000000, -0.0020073100000000, 0.0031696700000000 ] - [ -0.0039424500000000, 0.0039424500000000, -0.0046306300000000 ] - [ 0.0008438600000000, 0.0008515600000000, -0.0015230100000000 ] - [ -0.0002269700000000, -0.0003131000000000, 0.0027593300000000 ] - [ -0.0002138500000000, 0.0002138500000000, 0.0074180500000000 ] - [ 0.0030092000000000, -0.0030092000000000, -0.0932408400000000 ] - [ -0.0001097200000000, 0.0014156900000000, -0.0012837500000000 ] - [ 0.0001495400000000, -0.0013341400000000, 0.0009684100000000 ] - [ -0.0028009600000000, 0.0010861100000000, 0.0053757700000000 ] - [ 0.0014744200000000, -0.0007270400000000, -0.0040626800000000 ] - [ -0.0010861100000000, 0.0028009600000000, 0.0053757700000000 ] - [ 0.0007270400000000, -0.0014744200000000, -0.0040626800000000 ] - [ 0.0021374400000000, 0.0005960700000000, 0.0042953900000000 ] - [ -0.0009529200000000, 0.0004594000000000, -0.0038372100000000 ] - [ -0.0030405000000000, -0.0070365100000000, -0.0107254300000000 ] - [ 0.0041718700000000, 0.0119236200000000, -0.0148870900000000 ] - [ -0.0014156900000000, 0.0001097200000000, -0.0012837500000000 ] - [ 0.0013341400000000, -0.0001495400000000, 0.0009684100000000 ] - [ -0.0044361800000000, 0.0044361800000000, -0.0085750800000000 ] - [ 0.0103696400000000, -0.0103696400000000, -0.0209289300000000 ] - [ 0.0009475200000000, -0.0009475200000000, 0.0044726500000000 ] - [ -0.0004814800000000, 0.0004814800000000, -0.0031209200000000 ] - [ -0.0128755700000000, 0.0128755700000000, 0.1927943300000000 ] - [ -0.0000137800000000, 0.0000137800000000, -0.0063210700000000 ] - [ 0.0019625300000000, -0.0015861800000000, -0.0027864200000000 ] - [ -0.0011475700000000, -0.0003361300000000, 0.0000958800000000 ] - [ 0.0015861800000000, -0.0019625300000000, -0.0027864200000000 ] - [ 0.0003361300000000, 0.0011475700000000, 0.0000958800000000 ] - [ -0.0004289900000000, 0.0004289900000000, 0.0056128100000000 ] - [ 0.0002953500000000, -0.0002953500000000, -0.0043879900000000 ] - [ 0.0070365100000000, 0.0030405000000000, -0.0107254300000000 ] - [ -0.0119236200000000, -0.0041718700000000, -0.0148870900000000 ] - [ -0.0005960700000000, -0.0021374400000000, 0.0042953900000000 ] - [ -0.0004594000000000, 0.0009529200000000, -0.0038372100000000 ] - [ -0.0035353200000000, -0.0098886700000000, -0.0074223300000000 ] - [ 0.0015932800000000, 0.0035309800000000, 0.0062043800000000 ] - [ 0.0098886700000000, 0.0035353200000000, -0.0074223300000000 ] - [ -0.0035309800000000, -0.0015932800000000, 0.0062043800000000 ] - [ -0.0008630800000000, 0.0008630800000000, -0.0037754800000000 ] - [ -0.0007541000000000, 0.0007541000000000, 0.0031965700000000 ] - [ 0.0020294800000000, 0.0024722500000000, -0.0131291900000000 ] - [ -0.0049764800000000, -0.0018616800000000, 0.0085542400000000 ] - [ -0.0024722500000000, -0.0020294800000000, -0.0131291900000000 ] - [ 0.0018616800000000, 0.0049764800000000, 0.0085542400000000 ] - [ 0.0048942600000000, -0.0048942600000000, -0.0167788400000000 ] - [ 0.0041664800000000, -0.0041664800000000, 0.0079031100000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0296558600000000, -0.0081136100000000, 0.0011311000000000 ] - [ 0.0003093500000000, 0.0003010700000000, 0.0011337800000000 ] - [ -0.0006138600000000, 0.0000000900000000, -0.0002403000000000 ] - [ 0.0007651000000000, 0.0121529100000000, 0.0003000600000000 ] - [ 0.0294455900000000, -0.0079329400000000, -0.0009630000000000 ] - [ 0.0003283500000000, 0.0003141100000000, -0.0011284300000000 ] - [ -0.0006194500000000, 0.0000090500000000, 0.0002136500000000 ] - [ 0.0008282400000000, 0.0121915000000000, -0.0003405900000000 ] - [ -0.0012542200000000, 0.0000167800000000, -0.0017778000000000 ] - [ -0.0024582000000000, -0.0002327800000000, 0.0003589800000000 ] - [ -0.0071857300000000, 0.0047526000000000, -0.0009835500000000 ] - [ -0.0008419900000000, 0.0005250900000000, -0.0002785900000000 ] - [ 0.1136306900000000, -0.0415463300000000, -0.0722609200000000 ] - [ 0.0009717100000000, 0.0003095300000000, -0.0008101000000000 ] - [ 0.1177525300000000, -0.0441032700000000, 0.0766802200000000 ] - [ 0.0009787800000000, 0.0003194700000000, 0.0007877400000000 ] - [ 0.0025180200000000, -0.0005089000000000, 0.0002829600000000 ] - [ 0.0410900400000000, 0.0437992600000000, 0.0335203500000000 ] - [ 0.0025142100000000, -0.0005185400000000, -0.0002472700000000 ] - [ 0.0407071100000000, 0.0443541300000000, -0.0339336100000000 ] - [ 0.0051036000000000, 0.0021103200000000, -0.0000315100000000 ] - [ 0.0040277700000000, -0.0090186700000000, -0.0000436500000000 ] - [ -0.0174269200000000, -0.0013771500000000, -0.0000132700000000 ] - [ -0.0021248400000000, -0.0002598600000000, 0.0000525800000000 ] - [ 0.0046307000000000, -0.0045242700000000, 0.0035693000000000 ] - [ 0.0003631300000000, -0.0014894900000000, -0.0015627500000000 ] - [ -0.0052403900000000, 0.0004680500000000, 0.0035092700000000 ] - [ -0.0118841500000000, 0.0045473900000000, -0.0098668500000000 ] - [ -0.0051891900000000, 0.0004957100000000, -0.0035640500000000 ] - [ -0.0119471500000000, 0.0046625700000000, 0.0098964700000000 ] - [ 0.0046477800000000, -0.0045052800000000, -0.0034879300000000 ] - [ 0.0003485100000000, -0.0014568300000000, 0.0016358100000000 ] - [ -0.0012711400000000, 0.0000079700000000, 0.0018084200000000 ] - [ -0.0024995500000000, -0.0002469500000000, -0.0003397300000000 ] - [ -0.0072093200000000, 0.0047491400000000, 0.0009231400000000 ] - [ -0.0008579500000000, 0.0005240100000000, 0.0002739300000000 ] - [ -0.3563483000000000, 0.0000389600000000, -0.0041669500000000 ] - [ -0.0027820500000000, -0.0000009400000000, -0.0000046500000000 ] - [ 0.0063379000000000, -0.0059181700000000, 0.0000109900000000 ] - [ 0.0031653600000000, 0.0000098000000000, -0.0000091500000000 ] - [ 0.0138304900000000, 0.0090015200000000, 0.0113580200000000 ] - [ 0.0142211900000000, 0.0054998300000000, -0.0093697700000000 ] - [ -0.0057862300000000, -0.0141221500000000, 0.0114501800000000 ] - [ -0.0085591800000000, -0.0027183700000000, -0.0023900900000000 ] - [ -0.0057976200000000, -0.0142035100000000, -0.0114922200000000 ] - [ -0.0084708800000000, -0.0027234300000000, 0.0023794200000000 ] - [ 0.0138577000000000, 0.0089712100000000, -0.0112596400000000 ] - [ 0.0143386100000000, 0.0053893800000000, 0.0092900100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0112921100000000, -0.0044195800000000, -0.0177078900000000 ] - [ -0.0004405100000000, 0.0008715100000000, 0.0056940500000000 ] - [ 0.0009046000000000, 0.0004391700000000, 0.0056866000000000 ] - [ -0.0044156300000000, -0.0113757800000000, -0.0177594300000000 ] - [ -0.0112921100000000, 0.0044195800000000, -0.0177078900000000 ] - [ 0.0004405100000000, -0.0008715100000000, 0.0056940500000000 ] - [ -0.0009046000000000, -0.0004391700000000, 0.0056866000000000 ] - [ 0.0044156300000000, 0.0113757800000000, -0.0177594300000000 ] - [ -0.0010374300000000, -0.0007833800000000, -0.0046255600000000 ] - [ 0.0046889100000000, 0.0046285400000000, 0.0049436600000000 ] - [ -0.0045862800000000, 0.0046186800000000, 0.0049077400000000 ] - [ 0.0008103700000000, -0.0010912200000000, -0.0046665900000000 ] - [ -0.0774126200000000, 0.0332028700000000, 0.0860904000000000 ] - [ -0.0005188200000000, 0.0002265600000000, -0.0076604500000000 ] - [ 0.0774126200000000, -0.0332028700000000, 0.0860904000000000 ] - [ 0.0005188200000000, -0.0002265600000000, -0.0076604500000000 ] - [ 0.0002743100000000, 0.0006107200000000, -0.0076412800000000 ] - [ 0.0317646200000000, 0.0743263700000000, 0.0847387500000000 ] - [ -0.0002743100000000, -0.0006107200000000, -0.0076412800000000 ] - [ -0.0317646200000000, -0.0743263700000000, 0.0847387500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059369300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045924500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046829600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058555800000000 ] - [ 0.0026647200000000, 0.0052453000000000, 0.0074347500000000 ] - [ -0.0003320900000000, -0.0007793600000000, -0.0061493300000000 ] - [ 0.0007666700000000, -0.0003561100000000, -0.0062197300000000 ] - [ -0.0052323100000000, 0.0026326400000000, 0.0073000700000000 ] - [ -0.0007666700000000, 0.0003561100000000, -0.0062197300000000 ] - [ 0.0052323100000000, -0.0026326400000000, 0.0073000700000000 ] - [ -0.0026647200000000, -0.0052453000000000, 0.0074347500000000 ] - [ 0.0003320900000000, 0.0007793600000000, -0.0061493300000000 ] - [ 0.0010374300000000, 0.0007833800000000, -0.0046255600000000 ] - [ -0.0046889100000000, -0.0046285400000000, 0.0049436600000000 ] - [ 0.0045862800000000, -0.0046186800000000, 0.0049077400000000 ] - [ -0.0008103700000000, 0.0010912200000000, -0.0046665900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3600372800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0156073900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0150585500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0081836800000000 ] - [ 0.0094393400000000, 0.0083311900000000, 0.0101710600000000 ] - [ -0.0141274500000000, -0.0027278800000000, 0.0111192400000000 ] - [ 0.0028274800000000, -0.0141228400000000, 0.0110670500000000 ] - [ -0.0083041600000000, 0.0093804800000000, 0.0101878100000000 ] - [ -0.0028274800000000, 0.0141228400000000, 0.0110670500000000 ] - [ 0.0083041600000000, -0.0093804800000000, 0.0101878100000000 ] - [ -0.0094393400000000, -0.0083311900000000, 0.0101710600000000 ] - [ 0.0141274500000000, 0.0027278800000000, 0.0111192400000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0138794100000000, -0.0043723200000000, -0.0018780100000000 ] - [ -0.0033608800000000, -0.0003882100000000, 0.0014648100000000 ] - [ -0.0013828100000000, -0.0131449500000000, -0.0096371900000000 ] - [ -0.0000335400000000, -0.0023967300000000, 0.0119022600000000 ] - [ 0.0130551300000000, -0.0016317200000000, -0.0117304800000000 ] - [ 0.0035850200000000, -0.0010593000000000, 0.0151476700000000 ] - [ 0.0029761200000000, 0.0002960800000000, -0.0008806500000000 ] - [ 0.0030573200000000, 0.0002627500000000, -0.0005048100000000 ] - [ 0.0115402500000000, 0.0038941100000000, 0.0019074400000000 ] - [ 0.0052887400000000, 0.0002072600000000, -0.0000532000000000 ] - [ 0.0067074100000000, 0.0008120400000000, -0.0000034100000000 ] - [ 0.0014527300000000, 0.0007098400000000, 0.0004292100000000 ] - [ -0.0104436300000000, 0.0006716100000000, 0.0002430400000000 ] - [ -0.0067689500000000, 0.0000438400000000, 0.0004019400000000 ] - [ 0.0065926400000000, -0.0036357000000000, -0.0039877200000000 ] - [ 0.0021347600000000, -0.0037729700000000, 0.0030401400000000 ] - [ -0.0069085000000000, -0.0029974100000000, 0.0000372800000000 ] - [ -0.0031531500000000, -0.0006731700000000, -0.0009873300000000 ] - [ 0.0162581600000000, -0.0007634500000000, -0.0073721300000000 ] - [ -0.0014645700000000, -0.0005987500000000, -0.0037787700000000 ] - [ -0.0032007300000000, 0.0034931100000000, 0.0006104400000000 ] - [ -0.0024405200000000, 0.0013551800000000, -0.0028514900000000 ] - [ 0.0187638800000000, -0.0057796800000000, -0.0124344900000000 ] - [ 0.0021266500000000, 0.0018731700000000, -0.0046126100000000 ] - [ -0.0060348800000000, 0.0007354100000000, 0.0009102900000000 ] - [ -0.0016683600000000, -0.0000246200000000, 0.0007814400000000 ] - [ 0.0017399200000000, -0.0004510300000000, -0.0017137600000000 ] - [ -0.0024376300000000, 0.0002294200000000, 0.0049287200000000 ] - [ 0.0158183100000000, 0.0046703000000000, -0.0024782700000000 ] - [ 0.0041684300000000, 0.0012960800000000, 0.0018129200000000 ] - [ 0.0130076200000000, -0.0011049200000000, 0.0048717400000000 ] - [ 0.0009893500000000, 0.0023829800000000, 0.0041858300000000 ] - [ -0.0005332300000000, -0.0005331100000000, -0.0021447200000000 ] - [ -0.0018136300000000, -0.0026290300000000, 0.0030387100000000 ] - [ 0.0031642100000000, -0.0056341100000000, 0.0037491400000000 ] - [ 0.0012259400000000, -0.0023649500000000, -0.0030465800000000 ] - [ 0.0138742200000000, 0.0026664300000000, 0.0093673100000000 ] - [ 0.0142519000000000, 0.0141103900000000, -0.0140392800000000 ] - [ -0.0085286800000000, 0.0090038400000000, -0.0083211900000000 ] - [ -0.0058853900000000, 0.0054611500000000, 0.0027458800000000 ] - [ -0.1383740400000000, 0.0291636100000000, 0.0271249600000000 ] - [ -0.0061833100000000, 0.0010065600000000, -0.0013252500000000 ] - [ -0.0032015300000000, -0.0034247100000000, -0.0038365600000000 ] - [ -0.0013073200000000, -0.0001691600000000, -0.0006292100000000 ] - [ 0.0379905300000000, 0.0035542300000000, -0.0002838400000000 ] - [ 0.0052467900000000, 0.0001771100000000, -0.0008162300000000 ] - [ 0.0219183400000000, -0.0295184700000000, 0.0021034100000000 ] - [ 0.0020703400000000, -0.0010080400000000, -0.0014574000000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0138732200000000, 0.0044031300000000, 0.0019394400000000 ] - [ 0.0033502400000000, 0.0003578000000000, -0.0015477300000000 ] - [ 0.0015195100000000, 0.0132673700000000, 0.0096789000000000 ] - [ 0.0000432400000000, 0.0024066400000000, -0.0119609100000000 ] - [ -0.0130503600000000, 0.0016023100000000, 0.0116167700000000 ] - [ -0.0035659500000000, 0.0010699400000000, -0.0149592600000000 ] - [ -0.0030023600000000, -0.0003033900000000, 0.0008726600000000 ] - [ -0.0030684200000000, -0.0002477200000000, 0.0004735400000000 ] - [ -0.0115502800000000, -0.0038168300000000, -0.0018327300000000 ] - [ -0.0052538500000000, -0.0001910100000000, 0.0001037800000000 ] - [ -0.0066713000000000, -0.0008654700000000, -0.0000371500000000 ] - [ -0.0014140300000000, -0.0007306700000000, -0.0003944400000000 ] - [ 0.0104801400000000, -0.0006579200000000, -0.0001967900000000 ] - [ 0.0067942500000000, -0.0000706500000000, -0.0004382100000000 ] - [ -0.0068541000000000, 0.0034625300000000, 0.0037781100000000 ] - [ -0.0022035700000000, 0.0038325100000000, -0.0030880900000000 ] - [ 0.0069273200000000, 0.0030801600000000, -0.0000235100000000 ] - [ 0.0031510100000000, 0.0007081400000000, 0.0010083200000000 ] - [ -0.0173861900000000, 0.0007726500000000, 0.0082205700000000 ] - [ 0.0014310400000000, 0.0005817500000000, 0.0038196800000000 ] - [ 0.0031636800000000, -0.0035394300000000, -0.0007075900000000 ] - [ 0.0024354300000000, -0.0013574700000000, 0.0027612200000000 ] - [ -0.0183399500000000, 0.0053360900000000, 0.0118928600000000 ] - [ -0.0020813100000000, -0.0018460500000000, 0.0046773600000000 ] - [ 0.0060214100000000, -0.0007636400000000, -0.0008019400000000 ] - [ 0.0016972700000000, 0.0000024500000000, -0.0007096100000000 ] - [ -0.0006710400000000, 0.0004151700000000, 0.0020696800000000 ] - [ 0.0024250800000000, -0.0002371400000000, -0.0050121900000000 ] - [ -0.0157402900000000, -0.0048388400000000, 0.0024467900000000 ] - [ -0.0041550200000000, -0.0012696300000000, -0.0019200000000000 ] - [ -0.0136506800000000, 0.0017285300000000, -0.0052157300000000 ] - [ -0.0010384200000000, -0.0023862500000000, -0.0041056700000000 ] - [ 0.0005519600000000, 0.0004987200000000, 0.0021561400000000 ] - [ 0.0017857200000000, 0.0026009500000000, -0.0030069700000000 ] - [ -0.0027957200000000, 0.0057973500000000, -0.0039614600000000 ] - [ -0.0012077100000000, 0.0023594800000000, 0.0029984000000000 ] - [ -0.0138142800000000, -0.0027753200000000, -0.0094538400000000 ] - [ -0.0143084500000000, -0.0142168500000000, 0.0142121400000000 ] - [ 0.0085010100000000, -0.0089685800000000, 0.0083135200000000 ] - [ 0.0056975900000000, -0.0054269800000000, -0.0028076000000000 ] - [ 0.1382968700000000, -0.0290249800000000, -0.0270691500000000 ] - [ 0.0061667000000000, -0.0009882900000000, 0.0013409700000000 ] - [ 0.0033707500000000, 0.0034805800000000, 0.0038708700000000 ] - [ 0.0013561300000000, 0.0001992900000000, 0.0006153600000000 ] - [ -0.0379931500000000, -0.0033517800000000, 0.0002232700000000 ] - [ -0.0052746400000000, -0.0001920100000000, 0.0008130300000000 ] - [ -0.0218796400000000, 0.0291306300000000, -0.0021358000000000 ] - [ -0.0020688600000000, 0.0009727500000000, 0.0014829800000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013481800000000, 0.0136711100000000, 0.0111258600000000 ] - [ 0.0004332500000000, -0.0064282200000000, 0.0069020900000000 ] - [ -0.0110104300000000, 0.0110104300000000, 0.0110600100000000 ] - [ 0.0051008600000000, -0.0051008600000000, 0.0084066900000000 ] - [ -0.0136711100000000, -0.0013481800000000, 0.0111258600000000 ] - [ 0.0064282200000000, -0.0004332500000000, 0.0069020900000000 ] - [ 0.0002148400000000, -0.0002148400000000, 0.0023453300000000 ] - [ -0.0002715300000000, 0.0002715300000000, -0.0004349500000000 ] - [ -0.0011753100000000, 0.0066600300000000, 0.0123456300000000 ] - [ -0.0007840100000000, 0.0020019700000000, -0.0061830200000000 ] - [ -0.0006326300000000, -0.0013562500000000, 0.0029633000000000 ] - [ -0.0005216400000000, -0.0012969600000000, -0.0053093200000000 ] - [ 0.0013562500000000, 0.0006326300000000, 0.0029633000000000 ] - [ 0.0012969600000000, 0.0005216400000000, -0.0053093200000000 ] - [ -0.0049378600000000, -0.0056383300000000, 0.0040046100000000 ] - [ 0.0006926100000000, 0.0030986800000000, -0.0055801600000000 ] - [ 0.0024667400000000, 0.0040965400000000, 0.0020582300000000 ] - [ -0.0021161900000000, -0.0016611400000000, -0.0040059200000000 ] - [ -0.0066600300000000, 0.0011753100000000, 0.0123456300000000 ] - [ -0.0020019700000000, 0.0007840100000000, -0.0061830200000000 ] - [ 0.0027392200000000, -0.0027392200000000, 0.0035328000000000 ] - [ -0.0010430300000000, 0.0010430300000000, -0.0040567900000000 ] - [ -0.0101856300000000, 0.0101856300000000, 0.0280208400000000 ] - [ -0.0027589900000000, 0.0027589900000000, -0.0097650400000000 ] - [ 0.0000714700000000, -0.0000714700000000, 0.0038271000000000 ] - [ -0.0001655000000000, 0.0001655000000000, -0.0031331200000000 ] - [ -0.0024645700000000, 0.0007211900000000, 0.0132076500000000 ] - [ 0.0018117700000000, 0.0002804000000000, -0.0086031600000000 ] - [ -0.0007211900000000, 0.0024645700000000, 0.0132076500000000 ] - [ -0.0002804000000000, -0.0018117700000000, -0.0086031600000000 ] - [ 0.0029617400000000, -0.0029617400000000, 0.0167856600000000 ] - [ 0.0017373700000000, -0.0017373700000000, -0.0078295600000000 ] - [ -0.0040965400000000, -0.0024667400000000, 0.0020582300000000 ] - [ 0.0016611400000000, 0.0021161900000000, -0.0040059200000000 ] - [ 0.0056383300000000, 0.0049378600000000, 0.0040046100000000 ] - [ -0.0030986800000000, -0.0006926100000000, -0.0055801600000000 ] - [ 0.0112730400000000, 0.0023566100000000, 0.0101918400000000 ] - [ -0.0093740900000000, -0.0114711600000000, 0.0110750100000000 ] - [ -0.0023566100000000, -0.0112730400000000, 0.0101918400000000 ] - [ 0.0114711600000000, 0.0093740900000000, 0.0110750100000000 ] - [ 0.0270311400000000, -0.0270311400000000, -0.1220774900000000 ] - [ -0.0013510300000000, 0.0013510300000000, 0.0177179100000000 ] - [ -0.0038209000000000, -0.0002425000000000, -0.0199390300000000 ] - [ -0.0006130200000000, -0.0007985200000000, 0.0095856800000000 ] - [ 0.0002425000000000, 0.0038209000000000, -0.0199390300000000 ] - [ 0.0007985200000000, 0.0006130200000000, 0.0095856800000000 ] - [ -0.0021598700000000, 0.0021598700000000, -0.0229625600000000 ] - [ 0.0014974600000000, -0.0014974600000000, 0.0108845500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0013733300000000, -0.0138349400000000, -0.0111487800000000 ] - [ -0.0004614800000000, 0.0062910900000000, -0.0069032000000000 ] - [ 0.0109267100000000, -0.0109267100000000, -0.0110479200000000 ] - [ -0.0051487400000000, 0.0051487400000000, -0.0084122200000000 ] - [ 0.0138349400000000, 0.0013733300000000, -0.0111487800000000 ] - [ -0.0062910900000000, 0.0004614800000000, -0.0069032000000000 ] - [ -0.0002339400000000, 0.0002339400000000, -0.0023796600000000 ] - [ 0.0002497700000000, -0.0002497700000000, 0.0004430200000000 ] - [ 0.0011701600000000, -0.0060630500000000, -0.0119303200000000 ] - [ 0.0008404300000000, -0.0020178000000000, 0.0062251700000000 ] - [ 0.0006652400000000, 0.0013134700000000, -0.0030266500000000 ] - [ 0.0005583900000000, 0.0012570400000000, 0.0053160400000000 ] - [ -0.0013134700000000, -0.0006652400000000, -0.0030266500000000 ] - [ -0.0012570400000000, -0.0005583900000000, 0.0053160400000000 ] - [ 0.0048245000000000, 0.0055142900000000, -0.0042396500000000 ] - [ -0.0007270900000000, -0.0030491400000000, 0.0055551800000000 ] - [ -0.0024327600000000, -0.0040413300000000, -0.0020035600000000 ] - [ 0.0021425900000000, 0.0017240900000000, 0.0040262100000000 ] - [ 0.0060630500000000, -0.0011701600000000, -0.0119303200000000 ] - [ 0.0020178000000000, -0.0008404300000000, 0.0062251700000000 ] - [ -0.0027359000000000, 0.0027359000000000, -0.0036109100000000 ] - [ 0.0010479800000000, -0.0010479800000000, 0.0039360800000000 ] - [ 0.0109709900000000, -0.0109709900000000, -0.0288399500000000 ] - [ 0.0026979500000000, -0.0026979500000000, 0.0098008300000000 ] - [ -0.0000610100000000, 0.0000610100000000, -0.0037464000000000 ] - [ 0.0001856400000000, -0.0001856400000000, 0.0032481000000000 ] - [ 0.0027000700000000, -0.0007743600000000, -0.0131480900000000 ] - [ -0.0018534800000000, -0.0003002100000000, 0.0084990200000000 ] - [ 0.0007743600000000, -0.0027000700000000, -0.0131480900000000 ] - [ 0.0003002100000000, 0.0018534800000000, 0.0084990200000000 ] - [ -0.0032844200000000, 0.0032844200000000, -0.0168685600000000 ] - [ -0.0017386300000000, 0.0017386300000000, 0.0079410500000000 ] - [ 0.0040413300000000, 0.0024327600000000, -0.0020035600000000 ] - [ -0.0017240900000000, -0.0021425900000000, 0.0040262100000000 ] - [ -0.0055142900000000, -0.0048245000000000, -0.0042396500000000 ] - [ 0.0030491400000000, 0.0007270900000000, 0.0055551800000000 ] - [ -0.0113441700000000, -0.0024136200000000, -0.0101655200000000 ] - [ 0.0092863700000000, 0.0114721100000000, -0.0111100200000000 ] - [ 0.0024136200000000, 0.0113441700000000, -0.0101655200000000 ] - [ -0.0114721100000000, -0.0092863700000000, -0.0111100200000000 ] - [ -0.0271664900000000, 0.0271664900000000, 0.1225263100000000 ] - [ 0.0013159600000000, -0.0013159600000000, -0.0177091900000000 ] - [ 0.0038843300000000, 0.0002631600000000, 0.0199438000000000 ] - [ 0.0006304300000000, 0.0008291600000000, -0.0096081000000000 ] - [ -0.0002631600000000, -0.0038843300000000, 0.0199438000000000 ] - [ -0.0008291600000000, -0.0006304300000000, -0.0096081000000000 ] - [ 0.0020781400000000, -0.0020781400000000, 0.0230088000000000 ] - [ -0.0014442400000000, 0.0014442400000000, -0.0108524300000000 ]