# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73854fe8-4fec-44c5-bc0b-38dab9047dab/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 Y2Be2GeO7 / P-42_1m (113) / materials id 541040](https://mdr.nims.go.jp/datasets/ffe3ac75-046c-43f0-b6c4-c7d8fbaf16dd) ## 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: - [ 7.373704120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.373704120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.771142240000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.158023330000000, 0.341976670000000, 0.505276330000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.341976670000000, 0.841976670000000, 0.494723670000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.658023330000000, 0.158023330000000, 0.494723670000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.841976670000000, 0.658023330000000, 0.505276330000000 ] mass: 88.905850 - symbol: Ge # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Be # 7 coordinates: [ 0.364254350000000, 0.135745650000000, 0.951523020000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.135745650000000, 0.635745650000000, 0.048476980000000 ] mass: 9.012182 - symbol: Be # 9 coordinates: [ 0.864254350000000, 0.364254350000000, 0.048476980000000 ] mass: 9.012182 - symbol: Be # 10 coordinates: [ 0.635745650000000, 0.864254350000000, 0.951523020000000 ] mass: 9.012182 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.811951420000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.188048580000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.357785130000000, 0.142214870000000, 0.283510240000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.142214870000000, 0.642214870000000, 0.716489760000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.857785130000000, 0.357785130000000, 0.716489760000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.642214870000000, 0.857785130000000, 0.283510240000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.171428470000000, 0.081748820000000, 0.781195870000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.081748820000000, 0.828571530000000, 0.218804130000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.918251180000000, 0.171428470000000, 0.218804130000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.828571530000000, 0.918251180000000, 0.781195870000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.328571530000000, 0.581748820000000, 0.218804130000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.671428470000000, 0.418251180000000, 0.218804130000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.581748820000000, 0.671428470000000, 0.781195870000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.418251180000000, 0.328571530000000, 0.781195870000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.135617049955620, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135617049955620, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.209593415936390 ] # c*unit_cell: lattice: - [ 7.373704120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.373704120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.771142240000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.158023330000000, 0.341976670000000, 0.505276330000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.341976670000000, 0.841976670000000, 0.494723670000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.658023330000000, 0.158023330000000, 0.494723670000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.841976670000000, 0.658023330000000, 0.505276330000000 ] mass: 88.905850 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.364254350000000, 0.135745650000000, 0.951523020000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.135745650000000, 0.635745650000000, 0.048476980000000 ] mass: 9.012182 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.864254350000000, 0.364254350000000, 0.048476980000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.635745650000000, 0.864254350000000, 0.951523020000000 ] mass: 9.012182 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.811951420000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.188048580000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.357785130000000, 0.142214870000000, 0.283510240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.142214870000000, 0.642214870000000, 0.716489760000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.857785130000000, 0.357785130000000, 0.716489760000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.642214870000000, 0.857785130000000, 0.283510240000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.171428470000000, 0.081748820000000, 0.781195870000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.081748820000000, 0.828571530000000, 0.218804130000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.918251180000000, 0.171428470000000, 0.218804130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.828571530000000, 0.918251180000000, 0.781195870000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.328571530000000, 0.581748820000000, 0.218804130000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.671428470000000, 0.418251180000000, 0.218804130000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.581748820000000, 0.671428470000000, 0.781195870000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.418251180000000, 0.328571530000000, 0.781195870000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 7.373704120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.373704120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.542284479999999 ] # c points: - symbol: Y # 1 coordinates: [ 0.158023330000000, 0.341976670000000, 0.252638165000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.158023330000000, 0.341976670000000, 0.752638165000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.341976670000000, 0.841976670000000, 0.247361835000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.341976670000000, 0.841976670000000, 0.747361835000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 5 coordinates: [ 0.658023330000000, 0.158023330000000, 0.247361835000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.658023330000000, 0.158023330000000, 0.747361835000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 7 coordinates: [ 0.841976670000000, 0.658023330000000, 0.252638165000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.841976670000000, 0.658023330000000, 0.752638165000000 ] mass: 88.905850 reduced_to: 7 - symbol: Ge # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 11 - symbol: Be # 13 coordinates: [ 0.364254350000000, 0.135745650000000, 0.475761510000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 14 coordinates: [ 0.364254350000000, 0.135745650000000, 0.975761510000000 ] mass: 9.012182 reduced_to: 13 - symbol: Be # 15 coordinates: [ 0.135745650000000, 0.635745650000000, 0.024238490000000 ] mass: 9.012182 reduced_to: 15 - symbol: Be # 16 coordinates: [ 0.135745650000000, 0.635745650000000, 0.524238490000000 ] mass: 9.012182 reduced_to: 15 - symbol: Be # 17 coordinates: [ 0.864254350000000, 0.364254350000000, 0.024238490000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.864254350000000, 0.364254350000000, 0.524238490000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 19 coordinates: [ 0.635745650000000, 0.864254350000000, 0.475761510000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.635745650000000, 0.864254350000000, 0.975761510000000 ] mass: 9.012182 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.405975710000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.905975710000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.094024290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.594024290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.357785130000000, 0.142214870000000, 0.141755120000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.357785130000000, 0.142214870000000, 0.641755120000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.142214870000000, 0.642214870000000, 0.358244880000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.142214870000000, 0.642214870000000, 0.858244880000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.857785130000000, 0.357785130000000, 0.358244880000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.857785130000000, 0.357785130000000, 0.858244880000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.642214870000000, 0.857785130000000, 0.141755120000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.642214870000000, 0.857785130000000, 0.641755120000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.171428470000000, 0.081748820000000, 0.390597935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.171428470000000, 0.081748820000000, 0.890597935000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.081748820000000, 0.828571530000000, 0.109402065000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.081748820000000, 0.828571530000000, 0.609402065000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.918251180000000, 0.171428470000000, 0.109402065000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.918251180000000, 0.171428470000000, 0.609402065000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.828571530000000, 0.918251180000000, 0.390597935000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.828571530000000, 0.918251180000000, 0.890597935000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.328571530000000, 0.581748820000000, 0.109402065000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.328571530000000, 0.581748820000000, 0.609402065000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.671428470000000, 0.418251180000000, 0.109402065000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.671428470000000, 0.418251180000000, 0.609402065000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.581748820000000, 0.671428470000000, 0.390597935000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.581748820000000, 0.671428470000000, 0.890597935000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.418251180000000, 0.328571530000000, 0.390597935000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.418251180000000, 0.328571530000000, 0.890597935000000 ] mass: 15.999400 reduced_to: 47born_effective_charge:- # 1 (Y) - [ 3.883863350000000, -0.348469250000000, 0.092443570000000 ] - [ -0.348469250000000, 3.883863350000000, -0.092443570000000 ] - [ 0.316175910000000, -0.316175910000000, 3.454016660000000 ]- # 2 (Y) - [ 3.883863350000001, 0.348469250000000, 0.092443570000000 ] - [ 0.348469250000000, 3.883863350000001, 0.092443570000000 ] - [ 0.316175910000000, 0.316175910000000, 3.454016660000000 ]- # 3 (Y) - [ 3.883863350000001, 0.348469250000000, -0.092443570000000 ] - [ 0.348469250000000, 3.883863350000001, -0.092443570000000 ] - [ -0.316175910000000, -0.316175910000000, 3.454016660000000 ]- # 4 (Y) - [ 3.883863350000001, -0.348469250000000, -0.092443570000000 ] - [ -0.348469250000000, 3.883863350000001, 0.092443570000000 ] - [ -0.316175910000000, 0.316175910000000, 3.454016660000000 ]- # 5 (Ge) - [ 3.419537050000001, -0.107553270000000, 0.000000000000000 ] - [ 0.107553270000000, 3.419537050000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.380795160000000 ]- # 6 (Ge) - [ 3.419537050000001, 0.107553270000000, 0.000000000000000 ] - [ -0.107553270000000, 3.419537050000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.380795160000000 ]- # 7 (Be) - [ 1.644547650000000, 0.043887680000000, 0.032978460000000 ] - [ 0.043887680000000, 1.644547650000000, -0.032978460000000 ] - [ -0.143496740000000, 0.143496740000000, 1.999941860000000 ]- # 8 (Be) - [ 1.644547650000000, -0.043887680000000, 0.032978460000000 ] - [ -0.043887680000000, 1.644547650000000, 0.032978460000000 ] - [ -0.143496740000000, -0.143496740000000, 1.999941860000000 ]- # 9 (Be) - [ 1.644547650000000, -0.043887680000000, -0.032978460000000 ] - [ -0.043887680000000, 1.644547650000000, -0.032978460000000 ] - [ 0.143496740000000, 0.143496740000000, 1.999941860000000 ]- # 10 (Be) - [ 1.644547650000000, 0.043887680000000, -0.032978460000000 ] - [ 0.043887680000000, 1.644547650000000, 0.032978460000000 ] - [ 0.143496740000000, -0.143496740000000, 1.999941860000000 ]- # 11 (O) - [ -2.124151130000000, 0.037185230000000, 0.000000000000000 ] - [ 0.037185230000000, -2.124151130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.148918350000000 ]- # 12 (O) - [ -2.124151130000000, -0.037185230000000, 0.000000000000000 ] - [ -0.037185230000000, -2.124151130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.148918350000000 ]- # 13 (O) - [ -2.134805730000000, 0.227525440000000, -0.006783020000000 ] - [ 0.227525440000000, -2.134805730000000, 0.006783020000000 ] - [ -0.000227430000000, 0.000227430000000, -2.267690260000000 ]- # 14 (O) - [ -2.134805730000000, -0.227525440000000, -0.006783020000000 ] - [ -0.227525440000000, -2.134805730000000, -0.006783020000000 ] - [ -0.000227430000000, -0.000227430000000, -2.267690260000000 ]- # 15 (O) - [ -2.134805730000000, -0.227525440000000, 0.006783020000000 ] - [ -0.227525440000000, -2.134805730000000, 0.006783020000000 ] - [ 0.000227430000000, 0.000227430000000, -2.267690260000000 ]- # 16 (O) - [ -2.134805730000000, 0.227525440000000, 0.006783020000000 ] - [ 0.227525440000000, -2.134805730000000, -0.006783020000000 ] - [ 0.000227430000000, -0.000227430000000, -2.267690260000000 ]- # 17 (O) - [ -2.086130660000000, -0.117179550000000, 0.185731720000000 ] - [ -0.186025540000000, -1.955167580000000, 0.266445730000000 ] - [ 0.250870510000000, 0.236779270000000, -1.901103340000000 ]- # 18 (O) - [ -1.955167580000000, 0.186025540000000, -0.266445730000000 ] - [ 0.117179550000000, -2.086130660000000, 0.185731720000000 ] - [ -0.236779270000000, 0.250870510000000, -1.901103340000000 ]- # 19 (O) - [ -1.955167580000000, 0.186025540000000, 0.266445730000000 ] - [ 0.117179550000000, -2.086130660000000, -0.185731720000000 ] - [ 0.236779270000000, -0.250870510000000, -1.901103340000000 ]- # 20 (O) - [ -2.086130660000000, -0.117179550000000, -0.185731720000000 ] - [ -0.186025540000000, -1.955167580000000, -0.266445730000000 ] - [ -0.250870510000000, -0.236779270000000, -1.901103340000000 ]- # 21 (O) - [ -2.086130660000000, 0.117179550000000, 0.185731720000000 ] - [ 0.186025540000000, -1.955167580000000, -0.266445730000000 ] - [ 0.250870510000000, -0.236779270000000, -1.901103340000000 ]- # 22 (O) - [ -2.086130660000000, 0.117179550000000, -0.185731720000000 ] - [ 0.186025540000000, -1.955167580000000, 0.266445730000000 ] - [ -0.250870510000000, 0.236779270000000, -1.901103340000000 ]- # 23 (O) - [ -1.955167580000000, -0.186025540000000, 0.266445730000000 ] - [ -0.117179550000000, -2.086130660000000, 0.185731720000000 ] - [ 0.236779270000000, 0.250870510000000, -1.901103340000000 ]- # 24 (O) - [ -1.955167580000000, -0.186025540000000, -0.266445730000000 ] - [ -0.117179550000000, -2.086130660000000, -0.185731720000000 ] - [ -0.236779270000000, -0.250870510000000, -1.901103340000000 ]dielectric_constant: - [ 3.867688310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.867688310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.693999410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1271046700000000, 0.0285132900000000, -0.0302484200000000 ] - [ -0.0061428400000000, 0.0009708000000000, 0.0013154100000000 ] - [ -0.0034330100000000, -0.0033785400000000, 0.0041711800000000 ] - [ -0.0014023700000000, -0.0002791800000000, 0.0006279600000000 ] - [ 0.0365617700000000, 0.0032622600000000, 0.0000027100000000 ] - [ 0.0053739400000000, 0.0002718800000000, 0.0008085000000000 ] - [ 0.0212344600000000, -0.0285360900000000, -0.0023328300000000 ] - [ 0.0020812500000000, -0.0010102600000000, 0.0014985400000000 ] - [ -0.0089450400000000, 0.0091278900000000, 0.0083099200000000 ] - [ -0.0056259900000000, 0.0057822800000000, -0.0031251800000000 ] - [ 0.0140058100000000, 0.0024558700000000, -0.0097621600000000 ] - [ 0.0149102400000000, 0.0144362100000000, 0.0142498000000000 ] - [ -0.0017307200000000, -0.0136606000000000, 0.0097233400000000 ] - [ -0.0002659200000000, -0.0020737300000000, -0.0116519800000000 ] - [ -0.0142362600000000, -0.0046003500000000, 0.0018993600000000 ] - [ -0.0033226200000000, -0.0002961700000000, -0.0014912100000000 ] - [ 0.0132308000000000, -0.0014869600000000, 0.0117514800000000 ] - [ 0.0033302500000000, -0.0010682000000000, -0.0150462300000000 ] - [ 0.0029777000000000, 0.0002541800000000, 0.0008700300000000 ] - [ 0.0031838800000000, 0.0002889200000000, 0.0002768300000000 ] - [ -0.0030526400000000, 0.0037786000000000, -0.0009088300000000 ] - [ -0.0023936300000000, 0.0012427600000000, 0.0028333600000000 ] - [ 0.0187833300000000, -0.0056422300000000, 0.0108678500000000 ] - [ 0.0020341500000000, 0.0017604500000000, 0.0044463600000000 ] - [ 0.0110709200000000, 0.0015536300000000, -0.0022142500000000 ] - [ 0.0011040900000000, 0.0025765700000000, -0.0040789100000000 ] - [ 0.0163237800000000, 0.0044236100000000, 0.0025768000000000 ] - [ 0.0043583600000000, 0.0013830700000000, -0.0019154900000000 ] - [ -0.0037348800000000, -0.0006255600000000, 0.0046592400000000 ] - [ -0.0024903600000000, 0.0002739900000000, -0.0050615100000000 ] - [ -0.0061678000000000, 0.0005665400000000, -0.0004289600000000 ] - [ -0.0017797500000000, -0.0000040300000000, -0.0006433600000000 ] - [ 0.0119243600000000, 0.0034733800000000, -0.0017138100000000 ] - [ 0.0051086900000000, 0.0001039500000000, 0.0001003300000000 ] - [ 0.0070929000000000, 0.0010547600000000, 0.0001042600000000 ] - [ 0.0014490700000000, 0.0006799400000000, -0.0003826500000000 ] - [ 0.0010297500000000, -0.0067682400000000, -0.0055931400000000 ] - [ 0.0011853400000000, -0.0023123800000000, 0.0029831400000000 ] - [ -0.0004368500000000, -0.0008386700000000, 0.0021205200000000 ] - [ -0.0016821300000000, -0.0027468900000000, -0.0030301500000000 ] - [ 0.0058761700000000, -0.0049875100000000, 0.0049843600000000 ] - [ 0.0020661200000000, -0.0039504600000000, -0.0031194200000000 ] - [ -0.0106891000000000, 0.0006393400000000, -0.0002711900000000 ] - [ -0.0069288200000000, 0.0000425100000000, -0.0003489400000000 ] - [ -0.0072058600000000, -0.0029308900000000, 0.0000856200000000 ] - [ -0.0032766600000000, -0.0005759000000000, 0.0011228800000000 ] - [ 0.0170801000000000, -0.0005667200000000, 0.0073656400000000 ] - [ -0.0013293600000000, -0.0005771200000000, 0.0036132200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1270436700000000, -0.0287977700000000, 0.0302183800000000 ] - [ 0.0061636800000000, -0.0009931500000000, -0.0013214000000000 ] - [ 0.0032730800000000, 0.0033256400000000, -0.0041195000000000 ] - [ 0.0013528200000000, 0.0002478000000000, -0.0006215700000000 ] - [ -0.0365491100000000, -0.0034431800000000, -0.0000418900000000 ] - [ -0.0053433000000000, -0.0002554800000000, -0.0007908700000000 ] - [ -0.0212897500000000, 0.0289209900000000, 0.0022795000000000 ] - [ -0.0020876800000000, 0.0010502500000000, -0.0014940100000000 ] - [ 0.0089717300000000, -0.0091554800000000, -0.0083143100000000 ] - [ 0.0058036900000000, -0.0058111100000000, 0.0030599000000000 ] - [ -0.0140539300000000, -0.0023516600000000, 0.0096725200000000 ] - [ -0.0148412500000000, -0.0143352400000000, -0.0140780600000000 ] - [ 0.0016157900000000, 0.0135139200000000, -0.0096924800000000 ] - [ 0.0002793100000000, 0.0020438400000000, 0.0115879600000000 ] - [ 0.0142211400000000, 0.0045486200000000, -0.0018271800000000 ] - [ 0.0033089800000000, 0.0003033100000000, 0.0014254300000000 ] - [ -0.0132157000000000, 0.0015341000000000, -0.0118548300000000 ] - [ -0.0033258200000000, 0.0010804900000000, 0.0152344100000000 ] - [ -0.0029746900000000, -0.0002235200000000, -0.0008896100000000 ] - [ -0.0031963300000000, -0.0002803600000000, -0.0003137200000000 ] - [ 0.0030887500000000, -0.0037321300000000, 0.0008498200000000 ] - [ 0.0023992100000000, -0.0012397200000000, -0.0028885500000000 ] - [ -0.0192257700000000, 0.0061039000000000, -0.0114291900000000 ] - [ -0.0020745600000000, -0.0017846900000000, -0.0044169800000000 ] - [ -0.0104877900000000, -0.0020674500000000, 0.0019226900000000 ] - [ -0.0010626900000000, -0.0025646500000000, 0.0041344200000000 ] - [ -0.0163835000000000, -0.0042808600000000, -0.0025872900000000 ] - [ -0.0043648600000000, -0.0014037700000000, 0.0018362200000000 ] - [ 0.0027669200000000, 0.0006575800000000, -0.0043656300000000 ] - [ 0.0024971700000000, -0.0002720500000000, 0.0050029200000000 ] - [ 0.0061803600000000, -0.0005482200000000, 0.0005088900000000 ] - [ 0.0017578600000000, 0.0000178400000000, 0.0006920300000000 ] - [ -0.0118945100000000, -0.0035270400000000, 0.0017613900000000 ] - [ -0.0051166100000000, -0.0001179600000000, -0.0000721000000000 ] - [ -0.0071230900000000, -0.0010296500000000, -0.0001279400000000 ] - [ -0.0014841700000000, -0.0006867200000000, 0.0004342500000000 ] - [ -0.0013781500000000, 0.0066590500000000, 0.0054415100000000 ] - [ -0.0012045200000000, 0.0023398300000000, -0.0030133700000000 ] - [ 0.0003928300000000, 0.0008695600000000, -0.0021232300000000 ] - [ 0.0016882900000000, 0.0027741400000000, 0.0030454800000000 ] - [ -0.0056370500000000, 0.0051378500000000, -0.0051551300000000 ] - [ -0.0020277600000000, 0.0038940500000000, 0.0030880300000000 ] - [ 0.0106731300000000, -0.0006515800000000, 0.0003333100000000 ] - [ 0.0069324300000000, -0.0000179800000000, 0.0003374600000000 ] - [ 0.0071896100000000, 0.0028775000000000, -0.0000894000000000 ] - [ 0.0032793300000000, 0.0005659200000000, -0.0011194400000000 ] - [ -0.0158977000000000, 0.0005337600000000, -0.0065282500000000 ] - [ 0.0013605200000000, 0.0005714800000000, -0.0035906000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0301700200000000, 0.0301700200000000, -0.1223807400000000 ] - [ 0.0013358800000000, -0.0013358800000000, 0.0175036800000000 ] - [ 0.0041159900000000, 0.0000103300000000, -0.0205283200000000 ] - [ 0.0006169200000000, 0.0007839100000000, 0.0097958500000000 ] - [ -0.0000103300000000, -0.0041159900000000, -0.0205283200000000 ] - [ -0.0007839100000000, -0.0006169200000000, 0.0097958500000000 ] - [ 0.0023431600000000, -0.0023431600000000, -0.0236087600000000 ] - [ -0.0015228000000000, 0.0015228000000000, 0.0110091800000000 ] - [ 0.0022334200000000, 0.0112688400000000, 0.0104607700000000 ] - [ -0.0116770400000000, -0.0094887600000000, 0.0116333100000000 ] - [ -0.0112688400000000, -0.0022334200000000, 0.0104607700000000 ] - [ 0.0094887600000000, 0.0116770400000000, 0.0116333100000000 ] - [ 0.0113141300000000, -0.0113141300000000, 0.0110854300000000 ] - [ -0.0049552200000000, 0.0049552200000000, 0.0085685000000000 ] - [ -0.0015029000000000, -0.0139646700000000, 0.0111833500000000 ] - [ -0.0004230400000000, 0.0063538700000000, 0.0071810000000000 ] - [ 0.0139646700000000, 0.0015029000000000, 0.0111833500000000 ] - [ -0.0063538700000000, 0.0004230400000000, 0.0071810000000000 ] - [ -0.0002473200000000, 0.0002473200000000, 0.0023423400000000 ] - [ 0.0002430900000000, -0.0002430900000000, -0.0000437100000000 ] - [ -0.0028057800000000, 0.0028057800000000, 0.0039726700000000 ] - [ 0.0009593500000000, -0.0009593500000000, -0.0042625900000000 ] - [ 0.0097100800000000, -0.0097100800000000, 0.0279771400000000 ] - [ 0.0025943200000000, -0.0025943200000000, -0.0095581800000000 ] - [ -0.0001571400000000, 0.0001571400000000, 0.0162252000000000 ] - [ -0.0018284200000000, 0.0018284200000000, -0.0080400600000000 ] - [ 0.0010201300000000, -0.0043547400000000, 0.0134201100000000 ] - [ 0.0002885300000000, 0.0018406100000000, -0.0087007200000000 ] - [ 0.0043547400000000, -0.0010201300000000, 0.0134201100000000 ] - [ -0.0018406100000000, -0.0002885300000000, -0.0087007200000000 ] - [ 0.0000910500000000, -0.0000910500000000, 0.0039172800000000 ] - [ 0.0001286900000000, -0.0001286900000000, -0.0032768100000000 ] - [ 0.0008056700000000, -0.0058560100000000, 0.0124003700000000 ] - [ 0.0007389000000000, -0.0019151800000000, -0.0061392900000000 ] - [ 0.0007300500000000, 0.0015389600000000, 0.0032336400000000 ] - [ 0.0005087700000000, 0.0012285800000000, -0.0054668600000000 ] - [ -0.0074379200000000, -0.0057488200000000, 0.0033341500000000 ] - [ 0.0030817600000000, 0.0007016700000000, -0.0056066100000000 ] - [ 0.0041512300000000, 0.0024039300000000, 0.0021878500000000 ] - [ -0.0014889000000000, -0.0020079000000000, -0.0041038800000000 ] - [ 0.0057488200000000, 0.0074379200000000, 0.0033341500000000 ] - [ -0.0007016700000000, -0.0030817600000000, -0.0056066100000000 ] - [ -0.0015389600000000, -0.0007300500000000, 0.0032336400000000 ] - [ -0.0012285800000000, -0.0005087700000000, -0.0054668600000000 ] - [ -0.0024039300000000, -0.0041512300000000, 0.0021878500000000 ] - [ 0.0020079000000000, 0.0014889000000000, -0.0041038800000000 ] - [ 0.0058560100000000, -0.0008056700000000, 0.0124003700000000 ] - [ 0.0019151800000000, -0.0007389000000000, -0.0061392900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0303046700000000, -0.0303046700000000, 0.1227698500000000 ] - [ -0.0012979900000000, 0.0012979900000000, -0.0175155800000000 ] - [ -0.0041781700000000, -0.0000365300000000, 0.0205541100000000 ] - [ -0.0006369200000000, -0.0008179400000000, -0.0097974400000000 ] - [ 0.0000365300000000, 0.0041781700000000, 0.0205541100000000 ] - [ 0.0008179400000000, 0.0006369200000000, -0.0097974400000000 ] - [ -0.0022721500000000, 0.0022721500000000, 0.0236362200000000 ] - [ 0.0014671100000000, -0.0014671100000000, -0.0109977400000000 ] - [ -0.0022919600000000, -0.0113411700000000, -0.0104347300000000 ] - [ 0.0116762900000000, 0.0093986800000000, -0.0116688600000000 ] - [ 0.0113411700000000, 0.0022919600000000, -0.0104347300000000 ] - [ -0.0093986800000000, -0.0116762900000000, -0.0116688600000000 ] - [ -0.0111968300000000, 0.0111968300000000, -0.0110933300000000 ] - [ 0.0050350200000000, -0.0050350200000000, -0.0085951300000000 ] - [ 0.0015007500000000, 0.0140987800000000, -0.0111827700000000 ] - [ 0.0004207300000000, -0.0062472900000000, -0.0071628400000000 ] - [ -0.0140987800000000, -0.0015007500000000, -0.0111827700000000 ] - [ 0.0062472900000000, -0.0004207300000000, -0.0071628400000000 ] - [ 0.0002349900000000, -0.0002349900000000, -0.0023961800000000 ] - [ -0.0002536200000000, 0.0002536200000000, 0.0000346600000000 ] - [ 0.0028014800000000, -0.0028014800000000, -0.0040033900000000 ] - [ -0.0009652300000000, 0.0009652300000000, 0.0041907900000000 ] - [ -0.0104972800000000, 0.0104972800000000, -0.0288150000000000 ] - [ -0.0025353300000000, 0.0025353300000000, 0.0095485100000000 ] - [ 0.0004497800000000, -0.0004497800000000, -0.0163497500000000 ] - [ 0.0018259600000000, -0.0018259600000000, 0.0081179300000000 ] - [ -0.0010574200000000, 0.0045836300000000, -0.0133223300000000 ] - [ -0.0003067100000000, -0.0018800900000000, 0.0086297100000000 ] - [ -0.0045836300000000, 0.0010574200000000, -0.0133223300000000 ] - [ 0.0018800900000000, 0.0003067100000000, 0.0086297100000000 ] - [ -0.0000962300000000, 0.0000962300000000, -0.0038683700000000 ] - [ -0.0001454100000000, 0.0001454100000000, 0.0033560200000000 ] - [ -0.0007568500000000, 0.0052816100000000, -0.0120193000000000 ] - [ -0.0007458900000000, 0.0019415000000000, 0.0061546600000000 ] - [ -0.0007516900000000, -0.0015476000000000, -0.0032718600000000 ] - [ -0.0005330500000000, -0.0012393000000000, 0.0054999900000000 ] - [ 0.0073411600000000, 0.0057030600000000, -0.0035370700000000 ] - [ -0.0030458500000000, -0.0006881400000000, 0.0056101100000000 ] - [ -0.0041456000000000, -0.0023810900000000, -0.0021584700000000 ] - [ 0.0015000200000000, 0.0020196600000000, 0.0040973400000000 ] - [ -0.0057030600000000, -0.0073411600000000, -0.0035370700000000 ] - [ 0.0006881400000000, 0.0030458500000000, 0.0056101100000000 ] - [ 0.0015476000000000, 0.0007516900000000, -0.0032718600000000 ] - [ 0.0012393000000000, 0.0005330500000000, 0.0054999900000000 ] - [ 0.0023810900000000, 0.0041456000000000, -0.0021584700000000 ] - [ -0.0020196600000000, -0.0015000200000000, 0.0040973400000000 ] - [ -0.0052816100000000, 0.0007568500000000, -0.0120193000000000 ] - [ -0.0019415000000000, 0.0007458900000000, 0.0061546600000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0089992300000000, 0.0023967400000000, 0.0022598600000000 ] - [ -0.0056994300000000, 0.0143377900000000, -0.0116652200000000 ] - [ 0.0148091600000000, -0.0058584500000000, 0.0094965500000000 ] - [ 0.0140127900000000, -0.0091634600000000, -0.0113497500000000 ] - [ 0.0149469100000000, -0.0057354000000000, -0.0093909300000000 ] - [ 0.0140522100000000, -0.0091204100000000, 0.0112623000000000 ] - [ -0.0089147600000000, 0.0024093600000000, -0.0022650300000000 ] - [ -0.0057249100000000, 0.0144344700000000, 0.0116878600000000 ] - [ -0.3612491000000000, -0.0000418200000000, 0.0041483300000000 ] - [ -0.0031104000000000, 0.0000008200000000, 0.0000051300000000 ] - [ 0.0068917300000000, 0.0063741000000000, -0.0000135400000000 ] - [ 0.0031705600000000, 0.0004735700000000, 0.0000091100000000 ] - [ 0.0003225100000000, -0.0003987900000000, -0.0011385200000000 ] - [ 0.0309444300000000, 0.0087446000000000, -0.0018000100000000 ] - [ 0.0005707900000000, -0.0129919400000000, -0.0003105200000000 ] - [ -0.0005489200000000, -0.0000266500000000, 0.0003355000000000 ] - [ 0.0006597400000000, -0.0130177100000000, 0.0003619300000000 ] - [ -0.0005362500000000, -0.0000194800000000, -0.0002995000000000 ] - [ 0.0003259400000000, -0.0003931400000000, 0.0011245800000000 ] - [ 0.0307016500000000, 0.0085650100000000, 0.0016123400000000 ] - [ -0.0022703300000000, 0.0004869300000000, -0.0000428600000000 ] - [ -0.0177614300000000, 0.0011798400000000, 0.0000286000000000 ] - [ 0.0041411900000000, 0.0093130500000000, 0.0000314600000000 ] - [ 0.0048595200000000, -0.0019984300000000, 0.0000196600000000 ] - [ -0.0126944600000000, -0.0046668200000000, -0.0100067800000000 ] - [ -0.0051461900000000, -0.0002989000000000, 0.0037659900000000 ] - [ 0.0002547400000000, 0.0016695800000000, -0.0018888900000000 ] - [ 0.0050510200000000, 0.0050003700000000, 0.0037394600000000 ] - [ 0.0002575300000000, 0.0016942200000000, 0.0018291300000000 ] - [ 0.0050191200000000, 0.0050071100000000, -0.0038104300000000 ] - [ -0.0126163500000000, -0.0045582600000000, 0.0099631600000000 ] - [ -0.0051893600000000, -0.0002819900000000, -0.0037227800000000 ] - [ 0.0011588000000000, -0.0004466100000000, -0.0008894800000000 ] - [ 0.1176146900000000, 0.0459633100000000, -0.0809230400000000 ] - [ 0.0424011900000000, -0.0463045400000000, 0.0378375000000000 ] - [ 0.0027712400000000, 0.0006244800000000, 0.0003725600000000 ] - [ 0.0428078700000000, -0.0456998200000000, -0.0373538300000000 ] - [ 0.0027808800000000, 0.0006146300000000, -0.0004042500000000 ] - [ 0.0011492700000000, -0.0004324400000000, 0.0009065300000000 ] - [ 0.1137567300000000, 0.0433927000000000, 0.0764621400000000 ] - [ -0.0026796800000000, 0.0001276900000000, -0.0003985800000000 ] - [ -0.0012386700000000, -0.0002210100000000, 0.0015030300000000 ] - [ -0.0027317300000000, 0.0001510900000000, 0.0003777400000000 ] - [ -0.0012653800000000, -0.0002006400000000, -0.0015374300000000 ] - [ -0.0009504900000000, -0.0006508900000000, 0.0000061700000000 ] - [ -0.0076082000000000, -0.0048978000000000, -0.0008724900000000 ] - [ -0.0009237900000000, -0.0006408500000000, 0.0000002900000000 ] - [ -0.0075731700000000, -0.0048952300000000, 0.0009369600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0083278100000000, 0.0097480900000000, 0.0104301100000000 ] - [ -0.0030405200000000, -0.0141669100000000, 0.0116682900000000 ] - [ 0.0141606000000000, -0.0031453100000000, 0.0116367300000000 ] - [ -0.0096860700000000, 0.0082967000000000, 0.0104679200000000 ] - [ -0.0141606000000000, 0.0031453100000000, 0.0116367300000000 ] - [ 0.0096860700000000, -0.0082967000000000, 0.0104679200000000 ] - [ -0.0083278100000000, -0.0097480900000000, 0.0104301100000000 ] - [ 0.0030405200000000, 0.0141669100000000, 0.0116682900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3797031100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0168070300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0160210500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0084738600000000 ] - [ 0.0005889400000000, 0.0009143300000000, 0.0058596500000000 ] - [ -0.0114569700000000, -0.0042349800000000, -0.0185093500000000 ] - [ 0.0042062400000000, -0.0113901900000000, -0.0184447600000000 ] - [ -0.0009087600000000, 0.0005596600000000, 0.0058845000000000 ] - [ -0.0042062400000000, 0.0113901900000000, -0.0184447600000000 ] - [ 0.0009087600000000, -0.0005596600000000, 0.0058845000000000 ] - [ -0.0005889400000000, -0.0009143300000000, 0.0058596500000000 ] - [ 0.0114569700000000, 0.0042349800000000, -0.0185093500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059423800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046947400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047474500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059028300000000 ] - [ -0.0057486100000000, -0.0030370700000000, 0.0072678300000000 ] - [ 0.0009687600000000, 0.0004730700000000, -0.0062801100000000 ] - [ -0.0004918900000000, 0.0009624400000000, -0.0063254800000000 ] - [ 0.0030109000000000, -0.0057276800000000, 0.0071542100000000 ] - [ 0.0004918900000000, -0.0009624400000000, -0.0063254800000000 ] - [ -0.0030109000000000, 0.0057276800000000, 0.0071542100000000 ] - [ 0.0057486100000000, 0.0030370700000000, 0.0072678300000000 ] - [ -0.0009687600000000, -0.0004730700000000, -0.0062801100000000 ] - [ -0.0007026800000000, -0.0002792700000000, -0.0081635600000000 ] - [ -0.0786490300000000, -0.0354213900000000, 0.0897126500000000 ] - [ 0.0370443000000000, -0.0820010400000000, 0.0912928800000000 ] - [ 0.0002432900000000, -0.0006498600000000, -0.0081598300000000 ] - [ -0.0370443000000000, 0.0820010400000000, 0.0912928800000000 ] - [ -0.0002432900000000, 0.0006498600000000, -0.0081598300000000 ] - [ 0.0007026800000000, 0.0002792700000000, -0.0081635600000000 ] - [ 0.0786490300000000, 0.0354213900000000, 0.0897126500000000 ] - [ -0.0045955600000000, 0.0050802200000000, 0.0050844300000000 ] - [ 0.0010174200000000, -0.0008851500000000, -0.0046405800000000 ] - [ 0.0045955600000000, -0.0050802200000000, 0.0050844300000000 ] - [ -0.0010174200000000, 0.0008851500000000, -0.0046405800000000 ] - [ 0.0008732400000000, 0.0010049600000000, -0.0046168900000000 ] - [ -0.0051095600000000, -0.0046270100000000, 0.0051045000000000 ] - [ -0.0008732400000000, -0.0010049600000000, -0.0046168900000000 ] - [ 0.0051095600000000, 0.0046270100000000, 0.0051045000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016313900000000, -0.0135933600000000, 0.0112216200000000 ] - [ -0.0002283600000000, -0.0020749700000000, -0.0049850700000000 ] - [ -0.0142256100000000, 0.0015112200000000, -0.0014735600000000 ] - [ -0.0033300900000000, 0.0010727500000000, -0.0004253600000000 ] - [ 0.0132561000000000, 0.0045878400000000, -0.0140896000000000 ] - [ 0.0033360500000000, 0.0003183600000000, 0.0063558700000000 ] - [ 0.0029512100000000, 0.0002615500000000, 0.0002330600000000 ] - [ 0.0031728200000000, 0.0003018400000000, -0.0002439200000000 ] - [ 0.0003239700000000, 0.0000256300000000, 0.0005769100000000 ] - [ 0.0306767900000000, 0.0129267200000000, -0.0114537800000000 ] - [ -0.0005451100000000, -0.0003991800000000, -0.0009092400000000 ] - [ 0.0005668500000000, 0.0086503100000000, 0.0042018500000000 ] - [ -0.1550317700000000, 0.0306684200000000, 0.0241012300000000 ] - [ 0.0002495400000000, -0.0000480300000000, -0.0003307100000000 ] - [ -0.0006009800000000, 0.0000288400000000, -0.0001183300000000 ] - [ -0.0017010000000000, 0.0019601400000000, 0.0005936300000000 ] - [ 0.0006264200000000, -0.0000294600000000, -0.0002202000000000 ] - [ 0.0040007100000000, -0.0019519000000000, 0.0002458100000000 ] - [ 0.0108564600000000, -0.0084653500000000, 0.0013772100000000 ] - [ -0.0001053800000000, 0.0004355000000000, -0.0008886900000000 ] - [ 0.0566077400000000, -0.0380819800000000, -0.0191596300000000 ] - [ 0.0004709500000000, -0.0005802600000000, 0.0007832900000000 ] - [ -0.0010086100000000, 0.0005541100000000, -0.0006009800000000 ] - [ -0.0012430200000000, 0.0005001500000000, 0.0007337200000000 ] - [ 0.0037582400000000, -0.0003808000000000, 0.0002979300000000 ] - [ 0.0263305200000000, -0.0010737900000000, -0.0028661500000000 ] - [ 0.0017639200000000, -0.0017890200000000, -0.0008509600000000 ] - [ 0.0001387300000000, -0.0004512000000000, 0.0002792900000000 ] - [ -0.0047059300000000, 0.0010925100000000, -0.0007429200000000 ] - [ -0.0003864400000000, 0.0006289400000000, 0.0002615100000000 ] - [ -0.0010603800000000, 0.0011848700000000, 0.0022791300000000 ] - [ -0.0026592700000000, 0.0016592700000000, -0.0038554600000000 ] - [ 0.0282989700000000, 0.0021700900000000, 0.0049370600000000 ] - [ 0.0005208800000000, 0.0002333600000000, -0.0001895800000000 ] - [ 0.0008871400000000, -0.0008180000000000, -0.0005976000000000 ] - [ -0.0013588400000000, -0.0041045800000000, 0.0037856900000000 ] - [ -0.0020617300000000, 0.0003536300000000, -0.0004925000000000 ] - [ -0.0060918300000000, 0.0013659300000000, 0.0033545000000000 ] - [ -0.0099671200000000, -0.0024280300000000, -0.0001086100000000 ] - [ -0.0004261200000000, -0.0003478500000000, 0.0003089500000000 ] - [ 0.0006756900000000, 0.0006051200000000, 0.0005094200000000 ] - [ 0.0020789800000000, -0.0009984400000000, -0.0016401100000000 ] - [ -0.0003432700000000, -0.0006116100000000, 0.0009863300000000 ] - [ -0.0022910400000000, -0.0007999800000000, -0.0019047600000000 ] - [ -0.0028191600000000, 0.0032632500000000, 0.0004128200000000 ] - [ 0.0000512400000000, 0.0000486900000000, 0.0002089800000000 ] - [ 0.0219375900000000, 0.0020609300000000, -0.0005820300000000 ] - [ 0.0002849400000000, 0.0005578100000000, 0.0006839500000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017053000000000, 0.0135901100000000, -0.0112875700000000 ] - [ 0.0003088300000000, 0.0020528400000000, 0.0050054300000000 ] - [ 0.0142422200000000, -0.0014990100000000, 0.0015295700000000 ] - [ 0.0033127200000000, -0.0010679100000000, 0.0004153100000000 ] - [ -0.0132007100000000, -0.0045719800000000, 0.0139727600000000 ] - [ -0.0033317800000000, -0.0002906500000000, -0.0062461600000000 ] - [ -0.0029915500000000, -0.0002275000000000, -0.0002472100000000 ] - [ -0.0031979800000000, -0.0002753800000000, 0.0002560200000000 ] - [ -0.0003201000000000, -0.0000200000000000, -0.0005720400000000 ] - [ -0.0309639000000000, -0.0130850100000000, 0.0113924300000000 ] - [ 0.0005442400000000, 0.0003929100000000, 0.0009139600000000 ] - [ -0.0006594500000000, -0.0086575000000000, -0.0042400200000000 ] - [ 0.1565507700000000, -0.0275588600000000, -0.0203705900000000 ] - [ -0.0002389600000000, 0.0000367300000000, 0.0002967900000000 ] - [ 0.0005914400000000, -0.0000396900000000, 0.0001476000000000 ] - [ 0.0017085800000000, -0.0019789600000000, -0.0005691900000000 ] - [ -0.0006174200000000, 0.0000392200000000, 0.0002539900000000 ] - [ -0.0039917000000000, 0.0019875500000000, -0.0002224800000000 ] - [ -0.0108384200000000, 0.0083689900000000, -0.0014561100000000 ] - [ 0.0000913800000000, -0.0004224900000000, 0.0008630400000000 ] - [ -0.0551154100000000, 0.0360298800000000, 0.0176733300000000 ] - [ -0.0004575000000000, 0.0005781700000000, -0.0008238300000000 ] - [ 0.0010104800000000, -0.0005552800000000, 0.0006493900000000 ] - [ 0.0012397300000000, -0.0005071500000000, -0.0006974200000000 ] - [ -0.0037492300000000, 0.0003552800000000, -0.0002344400000000 ] - [ -0.0263060900000000, 0.0010045800000000, 0.0022855100000000 ] - [ -0.0017871800000000, 0.0017792600000000, 0.0007947800000000 ] - [ -0.0001657700000000, 0.0004341700000000, -0.0003418000000000 ] - [ 0.0047249000000000, -0.0010859000000000, 0.0007029800000000 ] - [ 0.0003981600000000, -0.0006140900000000, -0.0003302600000000 ] - [ 0.0010476600000000, -0.0011730400000000, -0.0022318300000000 ] - [ 0.0026518500000000, -0.0016235100000000, 0.0039059800000000 ] - [ -0.0311126300000000, -0.0029617400000000, -0.0064210300000000 ] - [ -0.0005408800000000, -0.0002548700000000, 0.0002065800000000 ] - [ -0.0009056400000000, 0.0008264200000000, 0.0005843200000000 ] - [ 0.0013328300000000, 0.0041348800000000, -0.0038166000000000 ] - [ 0.0020761600000000, -0.0003623300000000, 0.0004692200000000 ] - [ 0.0061326800000000, -0.0013771000000000, -0.0033885800000000 ] - [ 0.0099415000000000, 0.0024413500000000, 0.0001524400000000 ] - [ 0.0004365000000000, 0.0003658900000000, -0.0002983300000000 ] - [ -0.0006657500000000, -0.0006157500000000, -0.0005315200000000 ] - [ -0.0020684300000000, 0.0009955100000000, 0.0016252900000000 ] - [ 0.0003361500000000, 0.0006323200000000, -0.0010074400000000 ] - [ 0.0022977600000000, 0.0007920800000000, 0.0018903900000000 ] - [ 0.0028153400000000, -0.0032525500000000, -0.0003802400000000 ] - [ -0.0000661100000000, -0.0000613800000000, -0.0001951200000000 ] - [ -0.0219450900000000, -0.0021634000000000, 0.0005804800000000 ] - [ -0.0002595300000000, -0.0005350600000000, -0.0006578200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0096776700000000, -0.0096776700000000, 0.0110886700000000 ] - [ -0.0116296500000000, 0.0116296500000000, 0.0086081700000000 ] - [ 0.0018469700000000, 0.0117234800000000, 0.0111898000000000 ] - [ -0.0014802700000000, -0.0151968300000000, 0.0072042200000000 ] - [ -0.0117234800000000, -0.0018469700000000, 0.0111898000000000 ] - [ 0.0151968300000000, 0.0014802700000000, 0.0072042200000000 ] - [ -0.0009008200000000, 0.0009008200000000, 0.0023758300000000 ] - [ -0.0003126100000000, 0.0003126100000000, -0.0000424900000000 ] - [ -0.0011375000000000, -0.0003190400000000, 0.0058844300000000 ] - [ -0.0016566600000000, 0.0003521900000000, -0.0185388300000000 ] - [ 0.0003190400000000, 0.0011375000000000, 0.0058844300000000 ] - [ -0.0003521900000000, 0.0016566600000000, -0.0185388300000000 ] - [ 0.0222949000000000, -0.0222949000000000, -0.2061768000000000 ] - [ -0.0003083300000000, 0.0003083300000000, 0.0061517300000000 ] - [ -0.0001369300000000, -0.0002412000000000, 0.0030472100000000 ] - [ 0.0005787800000000, 0.0002289600000000, -0.0037186400000000 ] - [ 0.0002412000000000, 0.0001369300000000, 0.0030472100000000 ] - [ -0.0002289600000000, -0.0005787800000000, -0.0037186400000000 ] - [ -0.0014322700000000, 0.0014322700000000, -0.0082415400000000 ] - [ 0.0008731200000000, -0.0008731200000000, 0.0030791600000000 ] - [ -0.0255236400000000, 0.0255236400000000, 0.0361023800000000 ] - [ -0.0011633200000000, 0.0011633200000000, -0.0055942500000000 ] - [ -0.0006947500000000, 0.0006947500000000, -0.0031274000000000 ] - [ 0.0010176600000000, -0.0010176600000000, 0.0030810900000000 ] - [ -0.0001987400000000, 0.0001987400000000, -0.0076410100000000 ] - [ -0.0022163500000000, 0.0022163500000000, 0.0947109900000000 ] - [ -0.0014050500000000, -0.0000936700000000, 0.0014527500000000 ] - [ 0.0012340200000000, -0.0008383500000000, -0.0025394900000000 ] - [ 0.0000936700000000, 0.0014050500000000, 0.0014527500000000 ] - [ 0.0008383500000000, -0.0012340200000000, -0.0025394900000000 ] - [ 0.0005640700000000, -0.0005640700000000, -0.0032047400000000 ] - [ -0.0029337500000000, 0.0029337500000000, 0.0044637600000000 ] - [ 0.0095025800000000, 0.0020560400000000, 0.0291478600000000 ] - [ 0.0018675900000000, 0.0010043500000000, -0.0055895600000000 ] - [ -0.0007400900000000, 0.0003242900000000, -0.0031146700000000 ] - [ 0.0028849700000000, 0.0002669800000000, 0.0052535600000000 ] - [ 0.0009345400000000, -0.0004826800000000, -0.0034692100000000 ] - [ -0.0001044300000000, 0.0014079500000000, 0.0059968600000000 ] - [ -0.0007994300000000, -0.0027643700000000, 0.0020747300000000 ] - [ -0.0004124700000000, 0.0006617000000000, -0.0020977800000000 ] - [ 0.0004826800000000, -0.0009345400000000, -0.0034692100000000 ] - [ -0.0014079500000000, 0.0001044300000000, 0.0059968600000000 ] - [ -0.0003242900000000, 0.0007400900000000, -0.0031146700000000 ] - [ -0.0002669800000000, -0.0028849700000000, 0.0052535600000000 ] - [ 0.0027643700000000, 0.0007994300000000, 0.0020747300000000 ] - [ -0.0006617000000000, 0.0004124700000000, -0.0020977800000000 ] - [ -0.0020560400000000, -0.0095025800000000, 0.0291478600000000 ] - [ -0.0010043500000000, -0.0018675900000000, -0.0055895600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0097409100000000, 0.0097409100000000, -0.0110905800000000 ] - [ 0.0116086200000000, -0.0116086200000000, -0.0085570700000000 ] - [ -0.0018776200000000, -0.0118802200000000, -0.0111756000000000 ] - [ 0.0014382700000000, 0.0150869000000000, -0.0071379400000000 ] - [ 0.0118802200000000, 0.0018776200000000, -0.0111756000000000 ] - [ -0.0150869000000000, -0.0014382700000000, -0.0071379400000000 ] - [ 0.0008619800000000, -0.0008619800000000, -0.0023631000000000 ] - [ 0.0002808000000000, -0.0002808000000000, 0.0000357100000000 ] - [ 0.0011258100000000, 0.0003160200000000, -0.0058583200000000 ] - [ 0.0017548800000000, -0.0003206600000000, 0.0184165900000000 ] - [ -0.0003160200000000, -0.0011258100000000, -0.0058583200000000 ] - [ 0.0003206600000000, -0.0017548800000000, 0.0184165900000000 ] - [ -0.0221968300000000, 0.0221968300000000, 0.1994431800000000 ] - [ 0.0003164600000000, -0.0003164600000000, -0.0062040300000000 ] - [ 0.0001317900000000, 0.0002345800000000, -0.0030029700000000 ] - [ -0.0005823200000000, -0.0002370800000000, 0.0037268100000000 ] - [ -0.0002345800000000, -0.0001317900000000, -0.0030029700000000 ] - [ 0.0002370800000000, 0.0005823200000000, 0.0037268100000000 ] - [ 0.0014030400000000, -0.0014030400000000, 0.0081418100000000 ] - [ -0.0008761700000000, 0.0008761700000000, -0.0030961900000000 ] - [ 0.0261113000000000, -0.0261113000000000, -0.0361379400000000 ] - [ 0.0011655900000000, -0.0011655900000000, 0.0055441700000000 ] - [ 0.0006939900000000, -0.0006939900000000, 0.0031662000000000 ] - [ -0.0010189500000000, 0.0010189500000000, -0.0030122200000000 ] - [ 0.0002166600000000, -0.0002166600000000, 0.0077555500000000 ] - [ 0.0019921400000000, -0.0019921400000000, -0.0872655300000000 ] - [ 0.0013818800000000, 0.0000765500000000, -0.0015210500000000 ] - [ -0.0012422500000000, 0.0008199400000000, 0.0024579000000000 ] - [ -0.0000765500000000, -0.0013818800000000, -0.0015210500000000 ] - [ -0.0008199400000000, 0.0012422500000000, 0.0024579000000000 ] - [ -0.0005797100000000, 0.0005797100000000, 0.0032525300000000 ] - [ 0.0028917200000000, -0.0028917200000000, -0.0043757500000000 ] - [ -0.0102383100000000, -0.0022670000000000, -0.0294604500000000 ] - [ -0.0018868500000000, -0.0010252600000000, 0.0056101200000000 ] - [ 0.0007189600000000, -0.0003038400000000, 0.0030720900000000 ] - [ -0.0028922200000000, -0.0002390800000000, -0.0052518200000000 ] - [ -0.0009113400000000, 0.0004653200000000, 0.0034265600000000 ] - [ 0.0001380700000000, -0.0014256800000000, -0.0060041100000000 ] - [ 0.0008168200000000, 0.0027711000000000, -0.0020298500000000 ] - [ 0.0004284200000000, -0.0006378900000000, 0.0021136600000000 ] - [ -0.0004653200000000, 0.0009113400000000, 0.0034265600000000 ] - [ 0.0014256800000000, -0.0001380700000000, -0.0060041100000000 ] - [ 0.0003038400000000, -0.0007189600000000, 0.0030720900000000 ] - [ 0.0002390800000000, 0.0028922200000000, -0.0052518200000000 ] - [ -0.0027711000000000, -0.0008168200000000, -0.0020298500000000 ] - [ 0.0006378900000000, -0.0004284200000000, 0.0021136600000000 ] - [ 0.0022670000000000, 0.0102383100000000, -0.0294604500000000 ] - [ 0.0010252600000000, 0.0018868500000000, 0.0056101200000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030845000000000, 0.0037336000000000, -0.0028055200000000 ] - [ -0.0023963200000000, 0.0012335200000000, 0.0009555800000000 ] - [ 0.0188360800000000, 0.0056687700000000, 0.0098151400000000 ] - [ 0.0020300400000000, -0.0017899100000000, 0.0025737300000000 ] - [ 0.0191702600000000, 0.0060755100000000, -0.0103867100000000 ] - [ 0.0020795400000000, -0.0017526700000000, -0.0025554600000000 ] - [ -0.0030576800000000, 0.0037762500000000, 0.0028006300000000 ] - [ -0.0023972700000000, 0.0012492600000000, -0.0009668200000000 ] - [ -0.0022732500000000, 0.0020002500000000, 0.0000025600000000 ] - [ -0.0177633300000000, -0.0093119500000000, -0.0000538100000000 ] - [ 0.0048575500000000, 0.0004851600000000, 0.0000068300000000 ] - [ 0.0041385200000000, 0.0011777200000000, 0.0000399700000000 ] - [ 0.0551039000000000, -0.0358981300000000, -0.0250692800000000 ] - [ 0.0004770400000000, -0.0005888500000000, -0.0011778300000000 ] - [ -0.0010178500000000, -0.0005663900000000, -0.0006785000000000 ] - [ -0.0012588500000000, -0.0005007000000000, 0.0010254600000000 ] - [ -0.0010021800000000, -0.0005417700000000, 0.0007094300000000 ] - [ -0.0012244200000000, -0.0005069900000000, -0.0010110800000000 ] - [ 0.0566178300000000, -0.0382161000000000, 0.0265826200000000 ] - [ 0.0004513900000000, -0.0005697200000000, 0.0011504600000000 ] - [ -0.2164902100000000, 0.1102042000000000, -0.0009007400000000 ] - [ -0.0010448300000000, 0.0007196600000000, -0.0000183100000000 ] - [ 0.0019335900000000, 0.0000001100000000, 0.0000118200000000 ] - [ 0.0011588000000000, -0.0000002300000000, 0.0000197500000000 ] - [ -0.0023178900000000, -0.0038199800000000, 0.0053004000000000 ] - [ -0.0005986700000000, -0.0050921900000000, -0.0096811300000000 ] - [ 0.0044234700000000, 0.0017694600000000, -0.0009379100000000 ] - [ 0.0006176200000000, -0.0001520400000000, 0.0004148700000000 ] - [ 0.0044214300000000, 0.0018253900000000, 0.0008839800000000 ] - [ 0.0006362000000000, -0.0001305500000000, -0.0004640400000000 ] - [ -0.0023541300000000, -0.0038006400000000, -0.0052503600000000 ] - [ -0.0007116200000000, -0.0050745600000000, 0.0096848500000000 ] - [ 0.0414770800000000, -0.0103625300000000, 0.0004823900000000 ] - [ 0.0007614300000000, 0.0000716400000000, -0.0001635200000000 ] - [ 0.0040296600000000, -0.0005487400000000, 0.0015975000000000 ] - [ 0.0037027800000000, 0.0006033800000000, 0.0003242200000000 ] - [ 0.0040238100000000, -0.0005402100000000, -0.0015988300000000 ] - [ 0.0036970700000000, 0.0006384200000000, -0.0002757000000000 ] - [ 0.0421954500000000, -0.0106635600000000, -0.0005335700000000 ] - [ 0.0007506600000000, 0.0000825600000000, 0.0001682900000000 ] - [ -0.0016802000000000, 0.0041592900000000, 0.0031828400000000 ] - [ -0.0005744600000000, -0.0001392400000000, -0.0005379100000000 ] - [ -0.0016736900000000, 0.0042146900000000, -0.0032086400000000 ] - [ -0.0005910100000000, -0.0001069500000000, 0.0005149800000000 ] - [ -0.0060562100000000, -0.0090541000000000, 0.0001905900000000 ] - [ -0.0010550000000000, -0.0003471400000000, -0.0001721100000000 ] - [ -0.0059219300000000, -0.0092481100000000, -0.0001575900000000 ] - [ -0.0010456700000000, -0.0003649400000000, 0.0001665100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008645200000000, 0.0008645200000000, 0.0039371300000000 ] - [ 0.0028878800000000, -0.0028878800000000, -0.0042189000000000 ] - [ 0.0107302200000000, 0.0107302200000000, 0.0279760100000000 ] - [ 0.0044160400000000, 0.0044160400000000, -0.0095463800000000 ] - [ -0.0107302200000000, -0.0107302200000000, 0.0279760100000000 ] - [ -0.0044160400000000, -0.0044160400000000, -0.0095463800000000 ] - [ 0.0008645200000000, -0.0008645200000000, 0.0039371300000000 ] - [ -0.0028878800000000, 0.0028878800000000, -0.0042189000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059214100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047744400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059214100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047744400000000 ] - [ -0.0187862300000000, 0.0187862300000000, 0.0361064500000000 ] - [ 0.0008036000000000, -0.0008036000000000, -0.0055788900000000 ] - [ -0.0006263500000000, -0.0006263500000000, -0.0031269400000000 ] - [ 0.0007069000000000, 0.0007069000000000, 0.0030633800000000 ] - [ 0.0006263500000000, 0.0006263500000000, -0.0031269400000000 ] - [ -0.0007069000000000, -0.0007069000000000, 0.0030633800000000 ] - [ 0.0187862300000000, -0.0187862300000000, 0.0361064500000000 ] - [ -0.0008036000000000, 0.0008036000000000, -0.0055788900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1492232100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049636300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010305700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018726200000000 ] - [ 0.0054916200000000, -0.0054916200000000, 0.0101843100000000 ] - [ -0.0134966000000000, 0.0134966000000000, 0.0204469600000000 ] - [ 0.0014108400000000, 0.0014108400000000, -0.0041773200000000 ] - [ 0.0003004600000000, 0.0003004600000000, 0.0029436100000000 ] - [ -0.0014108400000000, -0.0014108400000000, -0.0041773200000000 ] - [ -0.0003004600000000, -0.0003004600000000, 0.0029436100000000 ] - [ -0.0054916200000000, 0.0054916200000000, 0.0101843100000000 ] - [ 0.0134966000000000, -0.0134966000000000, 0.0204469600000000 ] - [ 0.0010429300000000, 0.0003635100000000, -0.0089495900000000 ] - [ -0.0007527600000000, -0.0002189100000000, 0.0044309900000000 ] - [ 0.0037732600000000, -0.0004944100000000, 0.0037904300000000 ] - [ -0.0011357300000000, -0.0005861500000000, -0.0014276600000000 ] - [ -0.0037732600000000, 0.0004944100000000, 0.0037904300000000 ] - [ 0.0011357300000000, 0.0005861500000000, -0.0014276600000000 ] - [ -0.0010429300000000, -0.0003635100000000, -0.0089495900000000 ] - [ 0.0007527600000000, 0.0002189100000000, 0.0044309900000000 ] - [ -0.0004944100000000, 0.0037732600000000, 0.0037904300000000 ] - [ -0.0005861500000000, -0.0011357300000000, -0.0014276600000000 ] - [ 0.0004944100000000, -0.0037732600000000, 0.0037904300000000 ] - [ 0.0005861500000000, 0.0011357300000000, -0.0014276600000000 ] - [ 0.0003635100000000, 0.0010429300000000, -0.0089495900000000 ] - [ -0.0002189100000000, -0.0007527600000000, 0.0044309900000000 ] - [ -0.0003635100000000, -0.0010429300000000, -0.0089495900000000 ] - [ 0.0002189100000000, 0.0007527600000000, 0.0044309900000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008834400000000, -0.0008834400000000, -0.0040292600000000 ] - [ -0.0028441500000000, 0.0028441500000000, 0.0042459500000000 ] - [ -0.0115602300000000, -0.0115602300000000, -0.0288208300000000 ] - [ -0.0044359100000000, -0.0044359100000000, 0.0095534500000000 ] - [ 0.0115602300000000, 0.0115602300000000, -0.0288208300000000 ] - [ 0.0044359100000000, 0.0044359100000000, 0.0095534500000000 ] - [ -0.0008834400000000, 0.0008834400000000, -0.0040292600000000 ] - [ 0.0028441500000000, -0.0028441500000000, 0.0042459500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059273500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046635600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059273500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046635600000000 ] - [ 0.0180236000000000, -0.0180236000000000, -0.0361300400000000 ] - [ -0.0008089100000000, 0.0008089100000000, 0.0055627600000000 ] - [ 0.0006294500000000, 0.0006294500000000, 0.0031658500000000 ] - [ -0.0007185400000000, -0.0007185400000000, -0.0030301600000000 ] - [ -0.0006294500000000, -0.0006294500000000, 0.0031658500000000 ] - [ 0.0007185400000000, 0.0007185400000000, -0.0030301600000000 ] - [ -0.0180236000000000, 0.0180236000000000, -0.0361300400000000 ] - [ 0.0008089100000000, -0.0008089100000000, 0.0055627600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1505650600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050374000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009609100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019156100000000 ] - [ -0.0055673200000000, 0.0055673200000000, -0.0102441600000000 ] - [ 0.0133173000000000, -0.0133173000000000, -0.0201485200000000 ] - [ -0.0014342400000000, -0.0014342400000000, 0.0041371900000000 ] - [ -0.0003116200000000, -0.0003116200000000, -0.0030275800000000 ] - [ 0.0014342400000000, 0.0014342400000000, 0.0041371900000000 ] - [ 0.0003116200000000, 0.0003116200000000, -0.0030275800000000 ] - [ 0.0055673200000000, -0.0055673200000000, -0.0102441600000000 ] - [ -0.0133173000000000, 0.0133173000000000, -0.0201485200000000 ] - [ -0.0008536800000000, -0.0004503700000000, 0.0090079500000000 ] - [ 0.0007345800000000, 0.0001963600000000, -0.0044230700000000 ] - [ -0.0038173400000000, 0.0005121100000000, -0.0038272600000000 ] - [ 0.0011080600000000, 0.0006142300000000, 0.0013725600000000 ] - [ 0.0038173400000000, -0.0005121100000000, -0.0038272600000000 ] - [ -0.0011080600000000, -0.0006142300000000, 0.0013725600000000 ] - [ 0.0008536800000000, 0.0004503700000000, 0.0090079500000000 ] - [ -0.0007345800000000, -0.0001963600000000, -0.0044230700000000 ] - [ 0.0005121100000000, -0.0038173400000000, -0.0038272600000000 ] - [ 0.0006142300000000, 0.0011080600000000, 0.0013725600000000 ] - [ -0.0005121100000000, 0.0038173400000000, -0.0038272600000000 ] - [ -0.0006142300000000, -0.0011080600000000, 0.0013725600000000 ] - [ -0.0004503700000000, -0.0008536800000000, 0.0090079500000000 ] - [ 0.0001963600000000, 0.0007345800000000, -0.0044230700000000 ] - [ 0.0004503700000000, 0.0008536800000000, 0.0090079500000000 ] - [ -0.0001963600000000, -0.0007345800000000, -0.0044230700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0105572900000000, 0.0020295000000000, -0.0001144100000000 ] - [ 0.0010811700000000, 0.0025619700000000, -0.0018468400000000 ] - [ 0.0163354400000000, 0.0005782700000000, 0.0010912700000000 ] - [ 0.0043379000000000, -0.0003011900000000, 0.0002833800000000 ] - [ -0.0027672900000000, -0.0043192400000000, -0.0042547200000000 ] - [ -0.0024580000000000, -0.0013737200000000, 0.0018501000000000 ] - [ -0.0061901500000000, 0.0005630900000000, -0.0001005800000000 ] - [ -0.0017823200000000, 0.0000030300000000, -0.0001446300000000 ] - [ -0.0126760400000000, -0.0049666500000000, -0.0056833600000000 ] - [ -0.0051808900000000, -0.0016833700000000, 0.0009512400000000 ] - [ 0.0050834500000000, -0.0045851100000000, 0.0030453300000000 ] - [ 0.0002580300000000, -0.0002936100000000, -0.0004908400000000 ] - [ 0.0037573300000000, -0.0003716800000000, -0.0002237200000000 ] - [ 0.0263087200000000, -0.0010188400000000, -0.0019490300000000 ] - [ 0.0017583700000000, -0.0010973400000000, -0.0013739400000000 ] - [ 0.0001483900000000, -0.0006241700000000, 0.0012497900000000 ] - [ -0.0047131100000000, 0.0017756800000000, -0.0000547100000000 ] - [ -0.0003878400000000, 0.0004453800000000, -0.0008297000000000 ] - [ -0.0010509200000000, 0.0011848700000000, -0.0005940600000000 ] - [ -0.0026400100000000, 0.0016359500000000, 0.0029146400000000 ] - [ -0.0023686400000000, -0.0038332300000000, 0.0055114800000000 ] - [ -0.0007007300000000, -0.0050857400000000, -0.0134180500000000 ] - [ 0.0044250600000000, -0.0017857800000000, 0.0014387900000000 ] - [ 0.0006308600000000, 0.0001419400000000, 0.0003404400000000 ] - [ -0.0681118100000000, 0.0100947100000000, 0.0106143500000000 ] - [ -0.0019335200000000, 0.0000196600000000, 0.0000975800000000 ] - [ -0.0003531100000000, -0.0045538700000000, -0.0018173800000000 ] - [ -0.0006454900000000, 0.0004603600000000, 0.0010794300000000 ] - [ 0.0079466200000000, 0.0046266700000000, 0.0011775300000000 ] - [ 0.0018249000000000, -0.0004596600000000, 0.0001966700000000 ] - [ 0.0064993600000000, -0.0094315400000000, -0.0004186500000000 ] - [ 0.0006736600000000, -0.0004597300000000, 0.0003165300000000 ] - [ 0.0025677300000000, 0.0029311000000000, -0.0096248100000000 ] - [ 0.0031538000000000, 0.0023790200000000, 0.0132282700000000 ] - [ 0.0040637500000000, 0.0059424800000000, 0.0010377600000000 ] - [ 0.0003543500000000, 0.0007740200000000, -0.0007450000000000 ] - [ 0.0122220200000000, -0.0002232000000000, -0.0006339300000000 ] - [ 0.0016534400000000, -0.0004098800000000, -0.0002647200000000 ] - [ 0.0029871100000000, -0.0013944000000000, 0.0015525400000000 ] - [ 0.0029496900000000, 0.0008241300000000, 0.0002233200000000 ] - [ -0.0031941600000000, -0.0005769600000000, 0.0009709600000000 ] - [ -0.0006972500000000, 0.0002425200000000, 0.0000747800000000 ] - [ 0.0055613400000000, 0.0064640800000000, -0.0024365200000000 ] - [ 0.0002738000000000, -0.0000390500000000, -0.0000578400000000 ] - [ -0.0005162200000000, -0.0003754300000000, 0.0000271800000000 ] - [ -0.0001454000000000, -0.0003825200000000, -0.0011778100000000 ] - [ -0.0043676300000000, 0.0021095500000000, 0.0024311700000000 ] - [ -0.0045330400000000, 0.0018579300000000, -0.0034493100000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0110014100000000, -0.0015914700000000, 0.0004953100000000 ] - [ -0.0010857300000000, -0.0025781500000000, 0.0018087300000000 ] - [ -0.0163725000000000, -0.0007041800000000, -0.0009885700000000 ] - [ -0.0043841300000000, 0.0002458400000000, -0.0003141100000000 ] - [ 0.0037357900000000, 0.0043846500000000, 0.0046772900000000 ] - [ 0.0025290500000000, 0.0014124700000000, -0.0018715400000000 ] - [ 0.0061586800000000, -0.0005518500000000, 0.0000887300000000 ] - [ 0.0017563600000000, 0.0000251100000000, 0.0001314800000000 ] - [ 0.0126388900000000, 0.0050393700000000, 0.0057945200000000 ] - [ 0.0051586900000000, 0.0016805500000000, -0.0009793900000000 ] - [ -0.0049815400000000, 0.0046394000000000, -0.0030019900000000 ] - [ -0.0002500500000000, 0.0002880700000000, 0.0004742800000000 ] - [ -0.0037499900000000, 0.0003639600000000, 0.0001914200000000 ] - [ -0.0263266000000000, 0.0010589300000000, 0.0022530300000000 ] - [ -0.0017922900000000, 0.0010802800000000, 0.0014138400000000 ] - [ -0.0001563000000000, 0.0006188200000000, -0.0012254200000000 ] - [ 0.0047175500000000, -0.0017921000000000, 0.0001161000000000 ] - [ 0.0003976400000000, -0.0004400700000000, 0.0008296800000000 ] - [ 0.0010574400000000, -0.0011727300000000, 0.0005485200000000 ] - [ 0.0026709600000000, -0.0016465800000000, -0.0029118500000000 ] - [ 0.0023034600000000, 0.0037876500000000, -0.0055472300000000 ] - [ 0.0006092800000000, 0.0050808700000000, 0.0133934600000000 ] - [ -0.0044215500000000, 0.0018086200000000, -0.0014055900000000 ] - [ -0.0006227600000000, -0.0001402200000000, -0.0002710700000000 ] - [ 0.0676899100000000, -0.0105196300000000, -0.0118904700000000 ] - [ 0.0019555600000000, -0.0000314400000000, -0.0000046700000000 ] - [ 0.0003831100000000, 0.0046091300000000, 0.0017459500000000 ] - [ 0.0006439200000000, -0.0004750500000000, -0.0011527200000000 ] - [ -0.0078815600000000, -0.0045367700000000, -0.0012131900000000 ] - [ -0.0018090700000000, 0.0004758100000000, -0.0002898600000000 ] - [ -0.0065074700000000, 0.0093350100000000, 0.0004684700000000 ] - [ -0.0006962700000000, 0.0004802000000000, -0.0002280400000000 ] - [ -0.0025611000000000, -0.0029724600000000, 0.0096934500000000 ] - [ -0.0031074200000000, -0.0024156600000000, -0.0132563100000000 ] - [ -0.0040599800000000, -0.0059753400000000, -0.0010798500000000 ] - [ -0.0003669900000000, -0.0007585000000000, 0.0007334000000000 ] - [ -0.0122824200000000, 0.0002031400000000, 0.0005558100000000 ] - [ -0.0016314600000000, 0.0003905900000000, 0.0002544900000000 ] - [ -0.0029531500000000, 0.0013868700000000, -0.0014969400000000 ] - [ -0.0029367600000000, -0.0008075100000000, -0.0002151200000000 ] - [ 0.0032130100000000, 0.0005472400000000, -0.0009948900000000 ] - [ 0.0007188300000000, -0.0002641500000000, -0.0000906800000000 ] - [ -0.0055654400000000, -0.0063499600000000, 0.0023723200000000 ] - [ -0.0002970500000000, 0.0000567900000000, 0.0000468100000000 ] - [ 0.0004766000000000, 0.0003603900000000, -0.0000024500000000 ] - [ 0.0001084000000000, 0.0003668800000000, 0.0011893600000000 ] - [ 0.0043702800000000, -0.0020966500000000, -0.0024065100000000 ] - [ 0.0045075500000000, -0.0019061800000000, 0.0035620100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0021966700000000, 0.0021966700000000, 0.0163344600000000 ] - [ -0.0040823100000000, 0.0040823100000000, -0.0080684100000000 ] - [ 0.0025710800000000, 0.0043803600000000, 0.0134293000000000 ] - [ -0.0018843700000000, -0.0050281200000000, -0.0086580300000000 ] - [ -0.0043803600000000, -0.0025710800000000, 0.0134293000000000 ] - [ 0.0050281200000000, 0.0018843700000000, -0.0086580300000000 ] - [ 0.0004596500000000, -0.0004596500000000, 0.0039021700000000 ] - [ 0.0006565500000000, -0.0006565500000000, -0.0033188400000000 ] - [ -0.0099752900000000, -0.0037670100000000, 0.0071505800000000 ] - [ 0.0037488500000000, 0.0018649200000000, -0.0062844000000000 ] - [ 0.0037670100000000, 0.0099752900000000, 0.0071505800000000 ] - [ -0.0018649200000000, -0.0037488500000000, -0.0062844000000000 ] - [ 0.0002684900000000, -0.0002684900000000, -0.0077073800000000 ] - [ -0.0024528900000000, 0.0024528900000000, 0.0873051900000000 ] - [ -0.0008220800000000, -0.0007274600000000, 0.0014836800000000 ] - [ 0.0003125300000000, 0.0002963900000000, -0.0024723300000000 ] - [ 0.0007274600000000, 0.0008220800000000, 0.0014836800000000 ] - [ -0.0002963900000000, -0.0003125300000000, -0.0024723300000000 ] - [ -0.0022593700000000, 0.0022593700000000, -0.0032338200000000 ] - [ 0.0038759600000000, -0.0038759600000000, 0.0043776000000000 ] - [ 0.0053121600000000, -0.0053121600000000, 0.0102416200000000 ] - [ -0.0096299400000000, 0.0096299400000000, 0.0201820000000000 ] - [ -0.0009133400000000, 0.0009133400000000, -0.0041303200000000 ] - [ 0.0004375400000000, -0.0004375400000000, 0.0030004100000000 ] - [ 0.0111558700000000, -0.0111558700000000, -0.1893415700000000 ] - [ 0.0000584100000000, -0.0000584100000000, 0.0067251300000000 ] - [ -0.0017828700000000, 0.0011837900000000, 0.0018787800000000 ] - [ 0.0011059200000000, 0.0002381000000000, 0.0000814400000000 ] - [ -0.0011837900000000, 0.0017828700000000, 0.0018787800000000 ] - [ -0.0002381000000000, -0.0011059200000000, 0.0000814400000000 ] - [ 0.0004105700000000, -0.0004105700000000, -0.0056224800000000 ] - [ -0.0002743500000000, 0.0002743500000000, 0.0046518500000000 ] - [ -0.0082454800000000, -0.0034648700000000, 0.0123774700000000 ] - [ 0.0113396200000000, 0.0037602900000000, 0.0147412500000000 ] - [ 0.0007217500000000, 0.0021335000000000, -0.0044033300000000 ] - [ 0.0003756100000000, -0.0009569000000000, 0.0038167600000000 ] - [ 0.0027887600000000, -0.0009315500000000, -0.0051582100000000 ] - [ -0.0015415400000000, 0.0006644100000000, 0.0040946200000000 ] - [ 0.0001364500000000, -0.0014327900000000, 0.0010595600000000 ] - [ -0.0000671200000000, 0.0013950900000000, -0.0007859200000000 ] - [ 0.0009315500000000, -0.0027887600000000, -0.0051582100000000 ] - [ -0.0006644100000000, 0.0015415400000000, 0.0040946200000000 ] - [ -0.0021335000000000, -0.0007217500000000, -0.0044033300000000 ] - [ 0.0009569000000000, -0.0003756100000000, 0.0038167600000000 ] - [ 0.0014327900000000, -0.0001364500000000, 0.0010595600000000 ] - [ -0.0013950900000000, 0.0000671200000000, -0.0007859200000000 ] - [ 0.0034648700000000, 0.0082454800000000, 0.0123774700000000 ] - [ -0.0037602900000000, -0.0113396200000000, 0.0147412500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0019448400000000, -0.0019448400000000, -0.0162481100000000 ] - [ 0.0041397200000000, -0.0041397200000000, 0.0080816500000000 ] - [ -0.0025997300000000, -0.0046592600000000, -0.0133034500000000 ] - [ 0.0018591800000000, 0.0050293600000000, 0.0086827200000000 ] - [ 0.0046592600000000, 0.0025997300000000, -0.0133034500000000 ] - [ -0.0050293600000000, -0.0018591800000000, 0.0086827200000000 ] - [ -0.0004865300000000, 0.0004865300000000, -0.0038947200000000 ] - [ -0.0006863700000000, 0.0006863700000000, 0.0033042600000000 ] - [ 0.0099947400000000, 0.0037828700000000, -0.0072698100000000 ] - [ -0.0037397400000000, -0.0018543300000000, 0.0063233400000000 ] - [ -0.0037828700000000, -0.0099947400000000, -0.0072698100000000 ] - [ 0.0018543300000000, 0.0037397400000000, 0.0063233400000000 ] - [ -0.0002515200000000, 0.0002515200000000, 0.0076857500000000 ] - [ 0.0027199600000000, -0.0027199600000000, -0.0946746700000000 ] - [ 0.0008100100000000, 0.0007042500000000, -0.0014873900000000 ] - [ -0.0003216900000000, -0.0003086500000000, 0.0025279600000000 ] - [ -0.0007042500000000, -0.0008100100000000, -0.0014873900000000 ] - [ 0.0003086500000000, 0.0003216900000000, 0.0025279600000000 ] - [ 0.0022380900000000, -0.0022380900000000, 0.0032220900000000 ] - [ -0.0038996200000000, 0.0038996200000000, -0.0044638300000000 ] - [ -0.0052387800000000, 0.0052387800000000, -0.0101828700000000 ] - [ 0.0097372200000000, -0.0097372200000000, -0.0204060000000000 ] - [ 0.0009091000000000, -0.0009091000000000, 0.0041760600000000 ] - [ -0.0004419000000000, 0.0004419000000000, -0.0029788700000000 ] - [ -0.0113567300000000, 0.0113567300000000, 0.1967566000000000 ] - [ -0.0000405300000000, 0.0000405300000000, -0.0066865800000000 ] - [ 0.0017766700000000, -0.0012112700000000, -0.0019610300000000 ] - [ -0.0011297100000000, -0.0002543200000000, -0.0001219000000000 ] - [ 0.0012112700000000, -0.0017766700000000, -0.0019610300000000 ] - [ 0.0002543200000000, 0.0011297100000000, -0.0001219000000000 ] - [ -0.0004795000000000, 0.0004795000000000, 0.0056953100000000 ] - [ 0.0002672900000000, -0.0002672900000000, -0.0046036000000000 ] - [ 0.0081208600000000, 0.0034016400000000, -0.0122474300000000 ] - [ -0.0114846300000000, -0.0038314000000000, -0.0149149700000000 ] - [ -0.0007111000000000, -0.0021041900000000, 0.0044277500000000 ] - [ -0.0004014200000000, 0.0009537200000000, -0.0038473100000000 ] - [ -0.0027555700000000, 0.0009245400000000, 0.0051683700000000 ] - [ 0.0015493300000000, -0.0006641900000000, -0.0041176300000000 ] - [ -0.0001399600000000, 0.0014492800000000, -0.0010712000000000 ] - [ 0.0000690500000000, -0.0013870000000000, 0.0008207500000000 ] - [ -0.0009245400000000, 0.0027555700000000, 0.0051683700000000 ] - [ 0.0006641900000000, -0.0015493300000000, -0.0041176300000000 ] - [ 0.0021041900000000, 0.0007111000000000, 0.0044277500000000 ] - [ -0.0009537200000000, 0.0004014200000000, -0.0038473100000000 ] - [ -0.0014492800000000, 0.0001399600000000, -0.0010712000000000 ] - [ 0.0013870000000000, -0.0000690500000000, 0.0008207500000000 ] - [ -0.0034016400000000, -0.0081208600000000, -0.0122474300000000 ] - [ 0.0038314000000000, 0.0114846300000000, -0.0149149700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0119268300000000, -0.0006352900000000, 0.0008198500000000 ] - [ 0.0051240400000000, -0.0005952200000000, 0.0007349800000000 ] - [ 0.0058151300000000, 0.0066294900000000, 0.0056835700000000 ] - [ 0.0020356000000000, 0.0023019300000000, -0.0006855300000000 ] - [ -0.0106410400000000, -0.0010361100000000, 0.0015749400000000 ] - [ -0.0068952300000000, -0.0006596200000000, 0.0012325600000000 ] - [ -0.0004538100000000, -0.0028663100000000, -0.0041359900000000 ] - [ -0.0017149400000000, -0.0005523700000000, 0.0014862500000000 ] - [ 0.0011453700000000, -0.0006141800000000, -0.0006829800000000 ] - [ 0.1137949800000000, 0.0447612200000000, -0.0781238100000000 ] - [ -0.0012480000000000, -0.0006485000000000, 0.0010108500000000 ] - [ -0.0026935200000000, -0.0048836200000000, -0.0046149100000000 ] - [ 0.0310689400000000, 0.0025269500000000, 0.0107250900000000 ] - [ 0.0005332700000000, 0.0005408000000000, 0.0018562000000000 ] - [ 0.0006662300000000, -0.0003588100000000, 0.0004872400000000 ] - [ 0.0020698700000000, -0.0013815500000000, -0.0013986700000000 ] - [ -0.0003355500000000, 0.0008224000000000, 0.0003282600000000 ] - [ -0.0022907200000000, 0.0041116200000000, 0.0002676800000000 ] - [ -0.0099399800000000, 0.0032608600000000, 0.0007802100000000 ] - [ -0.0004325900000000, 0.0000606700000000, 0.0004064900000000 ] - [ 0.0421721700000000, -0.0092244600000000, 0.0009424200000000 ] - [ 0.0007538600000000, -0.0003559700000000, -0.0007725000000000 ] - [ -0.0016598500000000, 0.0005378000000000, -0.0004693900000000 ] - [ -0.0005763200000000, -0.0006137900000000, -0.0005710400000000 ] - [ 0.0025628400000000, 0.0021045300000000, -0.0081713000000000 ] - [ 0.0031041000000000, 0.0018756600000000, 0.0114276400000000 ] - [ -0.0032064800000000, 0.0002081100000000, 0.0008872200000000 ] - [ -0.0007136600000000, 0.0003953300000000, -0.0007036100000000 ] - [ 0.0055556500000000, -0.0059089000000000, 0.0020722100000000 ] - [ 0.0002935400000000, -0.0007542300000000, -0.0009903600000000 ] - [ 0.0029560300000000, -0.0003631700000000, -0.0001062800000000 ] - [ 0.0029293300000000, -0.0003670300000000, 0.0001157000000000 ] - [ -0.2410790500000000, -0.0694364900000000, 0.0741070400000000 ] - [ -0.0011678200000000, -0.0002708200000000, -0.0003234700000000 ] - [ -0.0019971800000000, 0.0008076900000000, 0.0005259800000000 ] - [ -0.0039009500000000, 0.0039972600000000, -0.0037410000000000 ] - [ 0.0010135500000000, -0.0008003700000000, 0.0019759700000000 ] - [ 0.0087639300000000, -0.0039658500000000, -0.0116097000000000 ] - [ 0.0250115800000000, 0.0114907300000000, -0.0024377000000000 ] - [ 0.0003565400000000, 0.0003102800000000, -0.0005517700000000 ] - [ -0.0006402000000000, -0.0015143900000000, -0.0013790200000000 ] - [ -0.0009176000000000, 0.0013457700000000, 0.0009013600000000 ] - [ 0.0011303000000000, 0.0004351700000000, -0.0000892400000000 ] - [ 0.0028458000000000, -0.0004781700000000, 0.0009773500000000 ] - [ 0.0046594200000000, 0.0019363000000000, 0.0001828400000000 ] - [ 0.0005092300000000, 0.0001254100000000, -0.0003884200000000 ] - [ 0.0134179700000000, 0.0172075800000000, 0.0010095100000000 ] - [ 0.0002884100000000, 0.0004916800000000, -0.0005726800000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0119098800000000, 0.0004791700000000, -0.0007367200000000 ] - [ -0.0051181800000000, 0.0005692700000000, -0.0007449400000000 ] - [ -0.0056842800000000, -0.0067818400000000, -0.0057713200000000 ] - [ -0.0020458200000000, -0.0023336400000000, 0.0006976000000000 ] - [ 0.0107063600000000, 0.0010282100000000, -0.0015162100000000 ] - [ 0.0069520500000000, 0.0006886300000000, -0.0012388000000000 ] - [ 0.0003912300000000, 0.0029275800000000, 0.0041670900000000 ] - [ 0.0016728000000000, 0.0005762100000000, -0.0014991000000000 ] - [ -0.0011591700000000, 0.0006234800000000, 0.0006692800000000 ] - [ -0.1175736700000000, -0.0472860200000000, 0.0825550700000000 ] - [ 0.0012605100000000, 0.0006438800000000, -0.0010118700000000 ] - [ 0.0027200800000000, 0.0049091200000000, 0.0046071900000000 ] - [ -0.0283405500000000, -0.0017184500000000, -0.0090412600000000 ] - [ -0.0005210300000000, -0.0005511300000000, -0.0018982100000000 ] - [ -0.0006738700000000, 0.0003467600000000, -0.0004607100000000 ] - [ -0.0020801200000000, 0.0013612900000000, 0.0014341100000000 ] - [ 0.0003408400000000, -0.0008150600000000, -0.0002998200000000 ] - [ 0.0022991700000000, -0.0041261200000000, -0.0002409700000000 ] - [ 0.0099656000000000, -0.0032530400000000, -0.0008361900000000 ] - [ 0.0004216500000000, -0.0000500300000000, -0.0004334200000000 ] - [ -0.0415019000000000, 0.0090805600000000, -0.0009440800000000 ] - [ -0.0007583200000000, 0.0003578300000000, 0.0007264700000000 ] - [ 0.0016936700000000, -0.0005511200000000, 0.0005255500000000 ] - [ 0.0005884400000000, 0.0006288300000000, 0.0006181500000000 ] - [ -0.0025665100000000, -0.0021039200000000, 0.0081775400000000 ] - [ -0.0031583700000000, -0.0018882200000000, -0.0114075600000000 ] - [ 0.0032019600000000, -0.0002180900000000, -0.0009543600000000 ] - [ 0.0006968100000000, -0.0004075800000000, 0.0006418900000000 ] - [ -0.0055711800000000, 0.0060091000000000, -0.0021530200000000 ] - [ -0.0002763100000000, 0.0007773100000000, 0.0009366800000000 ] - [ -0.0029864200000000, 0.0003762700000000, 0.0001550400000000 ] - [ -0.0029574800000000, 0.0003808200000000, -0.0000327000000000 ] - [ 0.2417359900000000, 0.0714710700000000, -0.0804339200000000 ] - [ 0.0011604100000000, 0.0002510900000000, 0.0003398800000000 ] - [ 0.0019857600000000, -0.0007893200000000, -0.0005242000000000 ] - [ 0.0039360800000000, -0.0040120700000000, 0.0037458900000000 ] - [ -0.0009804600000000, 0.0007943300000000, -0.0020063600000000 ] - [ -0.0088450500000000, 0.0040462200000000, 0.0118199900000000 ] - [ -0.0254145600000000, -0.0117554700000000, 0.0024215800000000 ] - [ -0.0003422700000000, -0.0002922800000000, 0.0005719400000000 ] - [ 0.0006363100000000, 0.0014710600000000, 0.0013628000000000 ] - [ 0.0009210700000000, -0.0013645100000000, -0.0009167500000000 ] - [ -0.0011442200000000, -0.0004124700000000, 0.0000657000000000 ] - [ -0.0028593600000000, 0.0004938900000000, -0.0009814000000000 ] - [ -0.0046976500000000, -0.0019506600000000, -0.0001705000000000 ] - [ -0.0005312600000000, -0.0001360000000000, 0.0004030300000000 ] - [ -0.0133179700000000, -0.0170173600000000, -0.0009796500000000 ] - [ -0.0002709300000000, -0.0004775800000000, 0.0005915400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0035275500000000, 0.0170246500000000, -0.0060210700000000 ] - [ 0.0001304200000000, -0.0013416100000000, -0.0019205800000000 ] - [ 0.0051125000000000, 0.0010308900000000, -0.0074966100000000 ] - [ 0.0039004600000000, 0.0011572500000000, 0.0030750900000000 ] - [ -0.0006277300000000, 0.0071457000000000, -0.0007517900000000 ] - [ -0.0000176500000000, 0.0014858700000000, -0.0004963600000000 ] - [ -0.0008548800000000, -0.0071946400000000, -0.0024028800000000 ] - [ -0.0027794100000000, -0.0032617100000000, 0.0020190600000000 ] - [ -0.0004398700000000, 0.0027710800000000, -0.0002503600000000 ] - [ 0.0442791000000000, 0.0427696300000000, -0.0359638600000000 ] - [ 0.0002046800000000, -0.0009335100000000, 0.0008958300000000 ] - [ -0.0001452500000000, -0.0075961800000000, -0.0051146600000000 ] - [ 0.0026713800000000, 0.0219327400000000, 0.0021513700000000 ] - [ 0.0002449200000000, 0.0002696200000000, 0.0010115100000000 ] - [ -0.0006164500000000, -0.0020781700000000, 0.0009489600000000 ] - [ 0.0009991200000000, -0.0061180900000000, -0.0001336700000000 ] - [ 0.0006327000000000, 0.0009068700000000, 0.0007550400000000 ] - [ 0.0008024200000000, -0.0013190600000000, -0.0028977200000000 ] - [ -0.0024462100000000, -0.0028283000000000, 0.0027601700000000 ] - [ -0.0003574800000000, 0.0000606000000000, -0.0006571700000000 ] - [ -0.0105686000000000, -0.0059419600000000, 0.0003865100000000 ] - [ 0.0000780700000000, -0.0010446200000000, -0.0002459100000000 ] - [ -0.0042238200000000, 0.0040510200000000, -0.0038001500000000 ] - [ 0.0001172400000000, 0.0037019900000000, 0.0011630200000000 ] - [ 0.0029681200000000, -0.0043974000000000, -0.0034058500000000 ] - [ 0.0023692500000000, -0.0045489900000000, 0.0037814600000000 ] - [ 0.0005466300000000, 0.0122146100000000, 0.0027403500000000 ] - [ -0.0002581400000000, 0.0016363900000000, -0.0015917000000000 ] - [ -0.0064361600000000, 0.0040634400000000, -0.0007460700000000 ] - [ 0.0000537200000000, 0.0003590700000000, -0.0004393000000000 ] - [ -0.0013880600000000, -0.0004859900000000, 0.0014767700000000 ] - [ 0.0008091300000000, -0.0001098300000000, -0.0013589300000000 ] - [ -0.0702132400000000, -0.1061689200000000, 0.0590354900000000 ] - [ -0.0002679400000000, -0.0008737900000000, -0.0003185500000000 ] - [ 0.0009980200000000, 0.0010116600000000, 0.0028246200000000 ] - [ 0.0042945900000000, 0.0087983100000000, -0.0130711300000000 ] - [ -0.0010043100000000, -0.0020092700000000, -0.0012078100000000 ] - [ -0.0042742400000000, -0.0039592900000000, 0.0038892000000000 ] - [ 0.0115812400000000, 0.0033969800000000, -0.0009415300000000 ] - [ 0.0003086400000000, -0.0006637800000000, -0.0001271000000000 ] - [ 0.0015143400000000, 0.0042725600000000, -0.0004346600000000 ] - [ -0.0013421000000000, 0.0027271000000000, 0.0006236100000000 ] - [ -0.0004350500000000, 0.0001712200000000, -0.0005041800000000 ] - [ 0.0004823800000000, 0.0010079500000000, 0.0018300200000000 ] - [ 0.0007117000000000, 0.0046811300000000, -0.0002441900000000 ] - [ 0.0002461100000000, 0.0005115500000000, -0.0004840800000000 ] - [ 0.0193594200000000, 0.0134304200000000, 0.0018006900000000 ] - [ -0.0002472800000000, 0.0002848300000000, -0.0001409000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034786400000000, -0.0159471100000000, 0.0051230100000000 ] - [ -0.0000946100000000, 0.0013502900000000, 0.0019347600000000 ] - [ -0.0050092000000000, -0.0013696300000000, 0.0072834100000000 ] - [ -0.0039400200000000, -0.0012269000000000, -0.0030521300000000 ] - [ 0.0006596300000000, -0.0070747300000000, 0.0007314600000000 ] - [ 0.0000405900000000, -0.0014528300000000, 0.0005468300000000 ] - [ 0.0008573800000000, 0.0071965000000000, 0.0023814000000000 ] - [ 0.0027461800000000, 0.0032908100000000, -0.0020086300000000 ] - [ 0.0004394300000000, -0.0027760200000000, 0.0002715200000000 ] - [ -0.0450362500000000, -0.0424370900000000, 0.0364822100000000 ] - [ -0.0002163300000000, 0.0009437500000000, -0.0008625500000000 ] - [ 0.0001332300000000, 0.0075889200000000, 0.0050755500000000 ] - [ -0.0024432400000000, -0.0219492400000000, -0.0021720400000000 ] - [ -0.0002409200000000, -0.0002728900000000, -0.0010201900000000 ] - [ 0.0006067000000000, 0.0020569500000000, -0.0008951200000000 ] - [ -0.0009935700000000, 0.0061065800000000, 0.0001113400000000 ] - [ -0.0006130000000000, -0.0008830800000000, -0.0007017600000000 ] - [ -0.0007893700000000, 0.0013709100000000, 0.0028816600000000 ] - [ 0.0024238400000000, 0.0028067100000000, -0.0027786700000000 ] - [ 0.0003531700000000, -0.0000592600000000, 0.0006397000000000 ] - [ 0.0104552000000000, 0.0060341400000000, -0.0004274100000000 ] - [ -0.0000753400000000, 0.0010545400000000, 0.0001688000000000 ] - [ 0.0041501100000000, -0.0040060300000000, 0.0037907400000000 ] - [ -0.0001295900000000, -0.0036995800000000, -0.0010805900000000 ] - [ -0.0029341700000000, 0.0043378300000000, 0.0034564000000000 ] - [ -0.0024238600000000, 0.0044902300000000, -0.0038099100000000 ] - [ -0.0005780700000000, -0.0122914400000000, -0.0028047200000000 ] - [ 0.0002454800000000, -0.0016514800000000, 0.0015028100000000 ] - [ 0.0063787500000000, -0.0040597600000000, 0.0006885800000000 ] - [ -0.0000399000000000, -0.0003616100000000, 0.0003411900000000 ] - [ 0.0013916500000000, 0.0005088600000000, -0.0014081800000000 ] - [ -0.0008230700000000, 0.0001438700000000, 0.0014223400000000 ] - [ 0.0706339100000000, 0.1049316100000000, -0.0583022200000000 ] - [ 0.0002497800000000, 0.0008561300000000, 0.0003280500000000 ] - [ -0.0010255100000000, -0.0009807300000000, -0.0028689100000000 ] - [ -0.0043678800000000, -0.0088121800000000, 0.0132035300000000 ] - [ 0.0010198900000000, 0.0019716300000000, 0.0011757900000000 ] - [ 0.0043868000000000, 0.0038831300000000, -0.0039928500000000 ] - [ -0.0116637800000000, -0.0033397500000000, 0.0009703200000000 ] - [ -0.0002934800000000, 0.0006919600000000, 0.0001380400000000 ] - [ -0.0014726000000000, -0.0042768900000000, 0.0003808400000000 ] - [ 0.0013647700000000, -0.0027453900000000, -0.0006331400000000 ] - [ 0.0004109500000000, -0.0001552000000000, 0.0004672900000000 ] - [ -0.0004865100000000, -0.0010064200000000, -0.0018334700000000 ] - [ -0.0007191100000000, -0.0046725400000000, 0.0002803600000000 ] - [ -0.0002646400000000, -0.0005264600000000, 0.0004986100000000 ] - [ -0.0190642100000000, -0.0133082500000000, -0.0017711700000000 ] - [ 0.0002694200000000, -0.0002728600000000, 0.0001471100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017406000000000, -0.0066532900000000, 0.0120688800000000 ] - [ 0.0000930700000000, -0.0036149400000000, -0.0061477300000000 ] - [ 0.0051206600000000, -0.0056117400000000, 0.0033547000000000 ] - [ -0.0031165000000000, 0.0029997800000000, -0.0056038500000000 ] - [ 0.0003127100000000, -0.0001025600000000, 0.0032222300000000 ] - [ 0.0003464300000000, 0.0004159800000000, -0.0054760400000000 ] - [ -0.0021178800000000, 0.0000831900000000, 0.0021485100000000 ] - [ 0.0030388500000000, 0.0011260000000000, -0.0041001300000000 ] - [ -0.0008964900000000, -0.0003847300000000, -0.0081520600000000 ] - [ -0.0803358800000000, -0.0384045400000000, 0.0912632900000000 ] - [ 0.0015160700000000, 0.0000004700000000, -0.0046312400000000 ] - [ -0.0003863200000000, -0.0008978100000000, 0.0051197600000000 ] - [ 0.0060801600000000, 0.0006945500000000, 0.0294258700000000 ] - [ -0.0001941200000000, -0.0006725400000000, -0.0056194600000000 ] - [ 0.0005166000000000, -0.0004859200000000, -0.0034304700000000 ] - [ -0.0016424200000000, 0.0033732300000000, 0.0060291200000000 ] - [ -0.0009932700000000, 0.0005904600000000, -0.0030771700000000 ] - [ 0.0018977000000000, -0.0038009500000000, 0.0052843900000000 ] - [ 0.0001163400000000, 0.0003861800000000, 0.0020649600000000 ] - [ -0.0003104500000000, 0.0002061700000000, -0.0021253400000000 ] - [ 0.0004194700000000, 0.0001866800000000, -0.0089914200000000 ] - [ -0.0001650400000000, -0.0001717700000000, 0.0044123300000000 ] - [ 0.0031909300000000, -0.0015948000000000, 0.0038258900000000 ] - [ -0.0005266100000000, -0.0003020000000000, -0.0013871300000000 ] - [ -0.0095808200000000, -0.0024075400000000, 0.0122720500000000 ] - [ 0.0133500100000000, 0.0035276500000000, 0.0149448900000000 ] - [ 0.0009736100000000, -0.0005807700000000, -0.0051716600000000 ] - [ 0.0000736400000000, -0.0002696200000000, 0.0040846500000000 ] - [ 0.0024242000000000, -0.0010658900000000, -0.0044280900000000 ] - [ 0.0000612000000000, 0.0007501100000000, 0.0038089300000000 ] - [ -0.0015310900000000, 0.0000256400000000, 0.0010967400000000 ] - [ -0.0002280900000000, -0.0011774800000000, -0.0007936900000000 ] - [ 0.0785394800000000, 0.0591540800000000, -0.1595389900000000 ] - [ -0.0003377700000000, -0.0003291400000000, 0.0040088900000000 ] - [ 0.0011809700000000, 0.0019799700000000, 0.0046109800000000 ] - [ -0.0039809200000000, -0.0118115200000000, 0.0081021300000000 ] - [ 0.0028359900000000, -0.0005245300000000, 0.0046061500000000 ] - [ -0.0132314200000000, 0.0037779900000000, 0.0080973000000000 ] - [ 0.0024642900000000, 0.0009896700000000, -0.0063370500000000 ] - [ 0.0005633600000000, 0.0001385400000000, 0.0031580600000000 ] - [ -0.0013656100000000, 0.0003975400000000, 0.0036812300000000 ] - [ 0.0009180500000000, -0.0006404100000000, -0.0015854200000000 ] - [ 0.0000728900000000, -0.0004780800000000, 0.0010569800000000 ] - [ -0.0009896300000000, 0.0018475200000000, -0.0019742300000000 ] - [ -0.0002668900000000, 0.0001747500000000, -0.0022644500000000 ] - [ -0.0005002700000000, -0.0004000600000000, 0.0021682500000000 ] - [ -0.0018199300000000, -0.0010322000000000, -0.0071639400000000 ] - [ 0.0001513200000000, 0.0005886600000000, 0.0040823800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0017473600000000, 0.0072166000000000, -0.0123578000000000 ] - [ -0.0000645500000000, 0.0035747700000000, 0.0061365900000000 ] - [ -0.0050312100000000, 0.0054102600000000, -0.0035094000000000 ] - [ 0.0030808600000000, -0.0030111100000000, 0.0056195000000000 ] - [ -0.0002797700000000, 0.0001469500000000, -0.0032787700000000 ] - [ -0.0003244000000000, -0.0003847500000000, 0.0054966200000000 ] - [ 0.0021123300000000, -0.0000791500000000, -0.0022060800000000 ] - [ -0.0030507200000000, -0.0011029200000000, 0.0040958700000000 ] - [ 0.0009007900000000, 0.0003928600000000, 0.0081712100000000 ] - [ 0.0770198600000000, 0.0368073700000000, -0.0897407200000000 ] - [ -0.0015247500000000, -0.0000049200000000, 0.0046267300000000 ] - [ 0.0003901100000000, 0.0009113800000000, -0.0050675700000000 ] - [ -0.0052489700000000, -0.0004757000000000, -0.0291785500000000 ] - [ 0.0002065500000000, 0.0006622600000000, 0.0055824600000000 ] - [ -0.0005299300000000, 0.0004805300000000, 0.0034621000000000 ] - [ 0.0016236700000000, -0.0033767200000000, -0.0059753600000000 ] - [ 0.0010081700000000, -0.0005873700000000, 0.0031059200000000 ] - [ -0.0018902800000000, 0.0038050400000000, -0.0052217100000000 ] - [ -0.0001497600000000, -0.0004027500000000, -0.0020375100000000 ] - [ 0.0002995600000000, -0.0001915100000000, 0.0020873200000000 ] - [ -0.0005961400000000, -0.0001584800000000, 0.0089579500000000 ] - [ 0.0001658600000000, 0.0001654200000000, -0.0044507400000000 ] - [ -0.0032053600000000, 0.0016006300000000, -0.0037880700000000 ] - [ 0.0005253000000000, 0.0002964700000000, 0.0014167700000000 ] - [ 0.0097379200000000, 0.0024319600000000, -0.0123344000000000 ] - [ -0.0131338800000000, -0.0034840100000000, -0.0146992400000000 ] - [ -0.0009955200000000, 0.0006087300000000, 0.0051352300000000 ] - [ -0.0000891600000000, 0.0002502100000000, -0.0041514700000000 ] - [ -0.0023851100000000, 0.0010512300000000, 0.0043823700000000 ] - [ -0.0000449300000000, -0.0007274400000000, -0.0038747000000000 ] - [ 0.0015191200000000, -0.0000065700000000, -0.0010149900000000 ] - [ 0.0002112500000000, 0.0011913900000000, 0.0008303800000000 ] - [ -0.0759986200000000, -0.0581917500000000, 0.1579044100000000 ] - [ 0.0003265200000000, 0.0003107000000000, -0.0039897700000000 ] - [ -0.0012087600000000, -0.0019965800000000, -0.0046519100000000 ] - [ 0.0039020900000000, 0.0116171200000000, -0.0080035400000000 ] - [ -0.0028540300000000, 0.0005266900000000, -0.0046542700000000 ] - [ 0.0130444700000000, -0.0037105300000000, -0.0080081200000000 ] - [ -0.0023935500000000, -0.0009194500000000, 0.0063274200000000 ] - [ -0.0005551700000000, -0.0001227800000000, -0.0031445600000000 ] - [ 0.0013765100000000, -0.0004180200000000, -0.0037065300000000 ] - [ -0.0008995800000000, 0.0006171800000000, 0.0015495900000000 ] - [ -0.0000779400000000, 0.0004961000000000, -0.0010542700000000 ] - [ 0.0009734000000000, -0.0018175800000000, 0.0019435300000000 ] - [ 0.0002590000000000, -0.0001748700000000, 0.0022810500000000 ] - [ 0.0004840200000000, 0.0003948500000000, -0.0021518900000000 ] - [ 0.0017511100000000, 0.0009546100000000, 0.0072024400000000 ] - [ -0.0001337900000000, -0.0005763400000000, -0.0040635200000000 ]