# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e24c4d1b-89d5-40d9-853d-ed6e09531fb4/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 Er2Be2GeO7 / P-42_1m (113) / materials id 14420](https://mdr.nims.go.jp/datasets/f24f992b-3c25-452e-baf5-28226cf483e9) ## 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: - [ 7.320943140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.320943140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.742689640000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.863883940000000, 0.363883940000000, 0.049960510000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.636116060000000, 0.863883940000000, 0.950039490000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.136116060000000, 0.636116060000000, 0.049960510000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.363883940000000, 0.136116060000000, 0.950039490000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.829030650000000, 0.917731560000000, 0.777541810000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.917731560000000, 0.170969350000000, 0.222458190000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.329030650000000, 0.582268440000000, 0.222458190000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.670969350000000, 0.417731560000000, 0.222458190000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.417731560000000, 0.329030650000000, 0.777541810000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.582268440000000, 0.670969350000000, 0.777541810000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.809203320000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.190796680000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.357782740000000, 0.142217260000000, 0.283937090000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.142217260000000, 0.642217260000000, 0.716062910000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.857782740000000, 0.357782740000000, 0.716062910000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.642217260000000, 0.857782740000000, 0.283937090000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.170969350000000, 0.082268440000000, 0.777541810000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.082268440000000, 0.829030650000000, 0.222458190000000 ] mass: 15.999400 - symbol: Ge # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Er # 21 coordinates: [ 0.842513250000000, 0.657486750000000, 0.506177320000000 ] mass: 167.259000 - symbol: Er # 22 coordinates: [ 0.657486750000000, 0.157486750000000, 0.493822680000000 ] mass: 167.259000 - symbol: Er # 23 coordinates: [ 0.342513250000000, 0.842513250000000, 0.493822680000000 ] mass: 167.259000 - symbol: Er # 24 coordinates: [ 0.157486750000000, 0.342513250000000, 0.506177320000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.136594422450329, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136594422450329, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.210850820084445 ] # c*unit_cell: lattice: - [ 7.320943140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.320943140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.742689640000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.863883940000000, 0.363883940000000, 0.049960510000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.636116060000000, 0.863883940000000, 0.950039490000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.136116060000000, 0.636116060000000, 0.049960510000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.363883940000000, 0.136116060000000, 0.950039490000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.829030650000000, 0.917731560000000, 0.777541810000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.917731560000000, 0.170969350000000, 0.222458190000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.329030650000000, 0.582268440000000, 0.222458190000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.670969350000000, 0.417731560000000, 0.222458190000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.417731560000000, 0.329030650000000, 0.777541810000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.582268440000000, 0.670969350000000, 0.777541810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.809203320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.190796680000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.357782740000000, 0.142217260000000, 0.283937090000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.142217260000000, 0.642217260000000, 0.716062910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.857782740000000, 0.357782740000000, 0.716062910000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.642217260000000, 0.857782740000000, 0.283937090000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.170969350000000, 0.082268440000000, 0.777541810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.082268440000000, 0.829030650000000, 0.222458190000000 ] mass: 15.999400 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 20 - symbol: Er # 21 coordinates: [ 0.842513250000000, 0.657486750000000, 0.506177320000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 22 coordinates: [ 0.657486750000000, 0.157486750000000, 0.493822680000000 ] mass: 167.259000 reduced_to: 22 - symbol: Er # 23 coordinates: [ 0.342513250000000, 0.842513250000000, 0.493822680000000 ] mass: 167.259000 reduced_to: 23 - symbol: Er # 24 coordinates: [ 0.157486750000000, 0.342513250000000, 0.506177320000000 ] mass: 167.259000 reduced_to: 24supercell: lattice: - [ 7.320943140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.320943140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.485379280000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.863883940000000, 0.363883940000000, 0.024980255000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.863883940000000, 0.363883940000000, 0.524980255000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.636116060000000, 0.863883940000000, 0.475019745000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.636116060000000, 0.863883940000000, 0.975019745000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 5 coordinates: [ 0.136116060000000, 0.636116060000000, 0.024980255000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.136116060000000, 0.636116060000000, 0.524980255000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.363883940000000, 0.136116060000000, 0.475019745000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.363883940000000, 0.136116060000000, 0.975019745000000 ] mass: 9.012182 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.829030650000000, 0.917731560000000, 0.388770905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.829030650000000, 0.917731560000000, 0.888770905000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.917731560000000, 0.170969350000000, 0.111229095000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.917731560000000, 0.170969350000000, 0.611229095000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.329030650000000, 0.582268440000000, 0.111229095000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.329030650000000, 0.582268440000000, 0.611229095000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.670969350000000, 0.417731560000000, 0.111229095000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.670969350000000, 0.417731560000000, 0.611229095000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.417731560000000, 0.329030650000000, 0.388770905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.417731560000000, 0.329030650000000, 0.888770905000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.582268440000000, 0.670969350000000, 0.388770905000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.582268440000000, 0.670969350000000, 0.888770905000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.404601660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.904601660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.095398340000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.595398340000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.357782740000000, 0.142217260000000, 0.141968545000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.357782740000000, 0.142217260000000, 0.641968545000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.142217260000000, 0.642217260000000, 0.358031455000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.142217260000000, 0.642217260000000, 0.858031455000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.857782740000000, 0.357782740000000, 0.358031455000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.857782740000000, 0.357782740000000, 0.858031455000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.642217260000000, 0.857782740000000, 0.141968545000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.642217260000000, 0.857782740000000, 0.641968545000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.170969350000000, 0.082268440000000, 0.388770905000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.170969350000000, 0.082268440000000, 0.888770905000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.082268440000000, 0.829030650000000, 0.111229095000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.082268440000000, 0.829030650000000, 0.611229095000000 ] mass: 15.999400 reduced_to: 35 - symbol: Ge # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 39 - symbol: Er # 41 coordinates: [ 0.842513250000000, 0.657486750000000, 0.253088660000000 ] mass: 167.259000 reduced_to: 41 - symbol: Er # 42 coordinates: [ 0.842513250000000, 0.657486750000000, 0.753088660000000 ] mass: 167.259000 reduced_to: 41 - symbol: Er # 43 coordinates: [ 0.657486750000000, 0.157486750000000, 0.246911340000000 ] mass: 167.259000 reduced_to: 43 - symbol: Er # 44 coordinates: [ 0.657486750000000, 0.157486750000000, 0.746911340000000 ] mass: 167.259000 reduced_to: 43 - symbol: Er # 45 coordinates: [ 0.342513250000000, 0.842513250000000, 0.246911340000000 ] mass: 167.259000 reduced_to: 45 - symbol: Er # 46 coordinates: [ 0.342513250000000, 0.842513250000000, 0.746911340000000 ] mass: 167.259000 reduced_to: 45 - symbol: Er # 47 coordinates: [ 0.157486750000000, 0.342513250000000, 0.253088660000000 ] mass: 167.259000 reduced_to: 47 - symbol: Er # 48 coordinates: [ 0.157486750000000, 0.342513250000000, 0.753088660000000 ] mass: 167.259000 reduced_to: 47born_effective_charge:- # 1 (Be) - [ 1.635942640000000, -0.041742660000000, -0.035394460000000 ] - [ -0.041742660000000, 1.635942640000000, -0.035394460000000 ] - [ 0.133378900000000, 0.133378900000000, 1.980994170000000 ]- # 2 (Be) - [ 1.635942640000000, 0.041742660000000, -0.035394460000000 ] - [ 0.041742660000000, 1.635942640000000, 0.035394460000000 ] - [ 0.133378900000000, -0.133378900000000, 1.980994170000000 ]- # 3 (Be) - [ 1.635942640000000, -0.041742660000000, 0.035394460000000 ] - [ -0.041742660000000, 1.635942640000000, 0.035394460000000 ] - [ -0.133378900000000, -0.133378900000000, 1.980994170000000 ]- # 4 (Be) - [ 1.635942640000000, 0.041742660000000, 0.035394460000000 ] - [ 0.041742660000000, 1.635942640000000, -0.035394460000000 ] - [ -0.133378900000000, 0.133378900000000, 1.980994170000000 ]- # 5 (O) - [ -2.068611110000000, -0.096674470000000, -0.184140910000000 ] - [ -0.169005380000000, -1.974954910000000, -0.269672500000000 ] - [ -0.239929780000000, -0.237407590000000, -1.897283460000000 ]- # 6 (O) - [ -1.974954910000000, 0.169005380000000, 0.269672500000000 ] - [ 0.096674470000000, -2.068611110000000, -0.184140910000000 ] - [ 0.237407590000000, -0.239929780000000, -1.897283460000000 ]- # 7 (O) - [ -2.068611110000000, 0.096674470000000, 0.184140910000000 ] - [ 0.169005380000000, -1.974954910000000, -0.269672500000000 ] - [ 0.239929780000000, -0.237407590000000, -1.897283460000000 ]- # 8 (O) - [ -2.068611110000000, 0.096674470000000, -0.184140910000000 ] - [ 0.169005380000000, -1.974954910000000, 0.269672500000000 ] - [ -0.239929780000000, 0.237407590000000, -1.897283460000000 ]- # 9 (O) - [ -1.974954910000000, -0.169005380000000, -0.269672500000000 ] - [ -0.096674470000000, -2.068611110000000, -0.184140910000000 ] - [ -0.237407590000000, -0.239929780000000, -1.897283460000000 ]- # 10 (O) - [ -1.974954910000000, -0.169005380000000, 0.269672500000000 ] - [ -0.096674470000000, -2.068611110000000, 0.184140910000000 ] - [ 0.237407590000000, 0.239929780000000, -1.897283460000000 ]- # 11 (O) - [ -2.120975210000000, 0.020611450000000, 0.000000000000000 ] - [ 0.020611460000000, -2.120975210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.151557000000000 ]- # 12 (O) - [ -2.120975210000000, -0.020611460000000, 0.000000000000000 ] - [ -0.020611450000000, -2.120975210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.151557000000000 ]- # 13 (O) - [ -2.135232040000000, 0.213748000000000, -0.015238500000000 ] - [ 0.213748000000000, -2.135232040000000, 0.015238500000000 ] - [ -0.009132130000000, 0.009132130000000, -2.245839780000000 ]- # 14 (O) - [ -2.135232040000000, -0.213748000000000, -0.015238500000000 ] - [ -0.213748000000000, -2.135232040000000, -0.015238500000000 ] - [ -0.009132130000000, -0.009132130000000, -2.245839780000000 ]- # 15 (O) - [ -2.135232040000000, -0.213748000000000, 0.015238500000000 ] - [ -0.213748000000000, -2.135232040000000, 0.015238500000000 ] - [ 0.009132130000000, 0.009132130000000, -2.245839780000000 ]- # 16 (O) - [ -2.135232040000000, 0.213748000000000, 0.015238500000000 ] - [ 0.213748000000000, -2.135232040000000, -0.015238500000000 ] - [ 0.009132130000000, -0.009132130000000, -2.245839780000000 ]- # 17 (O) - [ -2.068611110000000, -0.096674470000000, 0.184140910000000 ] - [ -0.169005380000000, -1.974954910000000, 0.269672500000000 ] - [ 0.239929780000000, 0.237407590000000, -1.897283460000000 ]- # 18 (O) - [ -1.974954910000000, 0.169005380000000, -0.269672500000000 ] - [ 0.096674470000000, -2.068611110000000, 0.184140910000000 ] - [ -0.237407590000000, 0.239929780000000, -1.897283460000000 ]- # 19 (Ge) - [ 3.413270030000000, 0.102864630000000, 0.000000000000000 ] - [ -0.102864630000000, 3.413270030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.393430250000000 ]- # 20 (Ge) - [ 3.413270030000000, -0.102864630000000, 0.000000000000000 ] - [ 0.102864630000000, 3.413270030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.393430250000000 ]- # 21 (Er) - [ 3.896708010000000, -0.350417820000000, -0.108700500000000 ] - [ -0.350417820000000, 3.896708010000000, 0.108700500000000 ] - [ -0.327967530000000, 0.327967530000000, 3.438475910000000 ]- # 22 (Er) - [ 3.896708010000000, 0.350417820000000, -0.108700500000000 ] - [ 0.350417820000000, 3.896708010000000, -0.108700500000000 ] - [ -0.327967530000000, -0.327967530000000, 3.438475910000000 ]- # 23 (Er) - [ 3.896708010000000, 0.350417820000000, 0.108700500000000 ] - [ 0.350417820000000, 3.896708010000000, 0.108700500000000 ] - [ 0.327967530000000, 0.327967530000000, 3.438475910000000 ]- # 24 (Er) - [ 3.896708010000000, -0.350417820000000, 0.108700500000000 ] - [ -0.350417820000000, 3.896708010000000, -0.108700500000000 ] - [ 0.327967530000000, -0.327967530000000, 3.438475910000000 ]dielectric_constant: - [ 3.857241590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.857241590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.683228680000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1600528900000000, -0.0308138800000000, -0.0244675900000000 ] - [ 0.0002631400000000, 0.0000286900000000, 0.0003249400000000 ] - [ -0.0006008100000000, 0.0000021400000000, 0.0000862100000000 ] - [ -0.0017124100000000, -0.0019621200000000, -0.0005880200000000 ] - [ 0.0110602500000000, 0.0087287100000000, -0.0013207200000000 ] - [ -0.0001022300000000, -0.0004222900000000, 0.0008484300000000 ] - [ 0.0006262200000000, 0.0000001300000000, 0.0002055700000000 ] - [ 0.0041373100000000, 0.0019544400000000, -0.0002270700000000 ] - [ 0.0007665800000000, -0.0006184500000000, -0.0004550700000000 ] - [ 0.0021559500000000, 0.0009854000000000, 0.0016481600000000 ] - [ 0.0223122600000000, -0.0026548100000000, 0.0008787500000000 ] - [ 0.0003298000000000, -0.0006463200000000, -0.0007318500000000 ] - [ -0.0098634000000000, 0.0023890000000000, 0.0000443500000000 ] - [ -0.0003269100000000, 0.0003186200000000, -0.0003609900000000 ] - [ 0.0303812000000000, -0.0026920500000000, -0.0062589000000000 ] - [ 0.0004726600000000, -0.0002078800000000, 0.0001971400000000 ] - [ -0.0021726100000000, -0.0002783500000000, 0.0005293800000000 ] - [ -0.0060628400000000, -0.0011734000000000, -0.0032805900000000 ] - [ 0.0009854300000000, 0.0007626800000000, 0.0006521100000000 ] - [ -0.0013690400000000, 0.0039102800000000, -0.0037377500000000 ] - [ -0.0011199700000000, -0.0005823900000000, 0.0006946900000000 ] - [ -0.0012731100000000, -0.0005077400000000, -0.0007626600000000 ] - [ 0.0580430800000000, 0.0397993600000000, 0.0206772300000000 ] - [ 0.0005130900000000, 0.0005800100000000, -0.0008136300000000 ] - [ -0.0047495100000000, -0.0011728900000000, 0.0006901400000000 ] - [ -0.0004093800000000, -0.0006426300000000, -0.0002958000000000 ] - [ -0.0009943400000000, -0.0012169600000000, -0.0022373800000000 ] - [ -0.0026743700000000, -0.0016678200000000, 0.0039359300000000 ] - [ 0.0037702800000000, 0.0003134200000000, -0.0002455600000000 ] - [ 0.0264332600000000, 0.0011085400000000, 0.0028401700000000 ] - [ 0.0017763800000000, 0.0018721000000000, 0.0007819600000000 ] - [ 0.0001227000000000, 0.0004645800000000, -0.0003236400000000 ] - [ -0.0004172000000000, 0.0006572300000000, -0.0009528800000000 ] - [ -0.0023618400000000, 0.0007897500000000, 0.0019629500000000 ] - [ -0.0029280800000000, -0.0032935100000000, -0.0005571700000000 ] - [ 0.0000120900000000, 0.0000317100000000, -0.0002286100000000 ] - [ 0.0314659100000000, -0.0133537900000000, 0.0115291200000000 ] - [ 0.0003227900000000, -0.0000092400000000, -0.0005798500000000 ] - [ 0.0004452900000000, -0.0090161100000000, -0.0041749500000000 ] - [ -0.0005724400000000, 0.0003874300000000, 0.0009018400000000 ] - [ -0.0144833400000000, -0.0016381200000000, 0.0013424700000000 ] - [ -0.0033609700000000, -0.0010824800000000, 0.0003496700000000 ] - [ -0.0015786900000000, 0.0139089600000000, -0.0114640200000000 ] - [ -0.0003565300000000, 0.0019473700000000, 0.0050149300000000 ] - [ 0.0030419500000000, -0.0001860800000000, -0.0001758000000000 ] - [ 0.0033501500000000, -0.0002637500000000, 0.0002648600000000 ] - [ 0.0134515800000000, -0.0045901600000000, 0.0143607600000000 ] - [ 0.0033035400000000, -0.0002473200000000, -0.0065212800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1616457600000000, 0.0276171300000000, 0.0206358200000000 ] - [ -0.0002564700000000, -0.0000220100000000, -0.0002632000000000 ] - [ 0.0005955100000000, 0.0000056600000000, -0.0001428800000000 ] - [ 0.0017190800000000, 0.0019784700000000, 0.0005419000000000 ] - [ -0.0110405400000000, -0.0086290600000000, 0.0014251000000000 ] - [ 0.0000952800000000, 0.0004106100000000, -0.0008023500000000 ] - [ -0.0006172600000000, -0.0000027100000000, -0.0002602100000000 ] - [ -0.0041271600000000, -0.0019866300000000, 0.0001771000000000 ] - [ -0.0006717700000000, 0.0006425600000000, 0.0005290600000000 ] - [ -0.0020628600000000, -0.0009716200000000, -0.0015566600000000 ] - [ -0.0223072100000000, 0.0026562100000000, -0.0009599300000000 ] - [ -0.0002938900000000, 0.0005291800000000, 0.0006473300000000 ] - [ 0.0099431800000000, -0.0024183600000000, -0.0001683900000000 ] - [ 0.0004305200000000, -0.0003517200000000, 0.0002906700000000 ] - [ -0.0333648900000000, 0.0035175700000000, 0.0077467800000000 ] - [ -0.0005885500000000, 0.0002447200000000, -0.0002902600000000 ] - [ 0.0022141200000000, 0.0003879900000000, -0.0004461400000000 ] - [ 0.0061145600000000, 0.0012941800000000, 0.0033894000000000 ] - [ -0.0010173500000000, -0.0008645300000000, -0.0005710600000000 ] - [ 0.0013224500000000, -0.0040447600000000, 0.0038399500000000 ] - [ 0.0011308700000000, 0.0005889800000000, -0.0007913200000000 ] - [ 0.0012728800000000, 0.0005164700000000, 0.0006792800000000 ] - [ -0.0565344000000000, -0.0376911600000000, -0.0191012900000000 ] - [ -0.0004846800000000, -0.0005726800000000, 0.0008993100000000 ] - [ 0.0047759200000000, 0.0011629200000000, -0.0007106900000000 ] - [ 0.0004300100000000, 0.0006268900000000, 0.0003156700000000 ] - [ 0.0009763000000000, 0.0012017700000000, 0.0022460300000000 ] - [ 0.0026644300000000, 0.0016241000000000, -0.0039279200000000 ] - [ -0.0037578700000000, -0.0002863200000000, 0.0002423800000000 ] - [ -0.0264006500000000, -0.0010325300000000, -0.0022010700000000 ] - [ -0.0018039300000000, -0.0018549500000000, -0.0007834200000000 ] - [ -0.0001544900000000, -0.0004414100000000, 0.0003232500000000 ] - [ 0.0003206700000000, -0.0006932300000000, 0.0010380100000000 ] - [ 0.0022716500000000, -0.0007988100000000, -0.0018572700000000 ] - [ 0.0029028700000000, 0.0033973400000000, 0.0004419200000000 ] - [ -0.0000378400000000, 0.0000586500000000, 0.0001569600000000 ] - [ -0.0317567000000000, 0.0135169400000000, -0.0114782400000000 ] - [ -0.0003305700000000, 0.0000088100000000, 0.0005686800000000 ] - [ -0.0005425000000000, 0.0090202300000000, 0.0042253200000000 ] - [ 0.0005570600000000, -0.0003837800000000, -0.0009073500000000 ] - [ 0.0145994200000000, 0.0015250500000000, -0.0014307300000000 ] - [ 0.0034457700000000, 0.0009687500000000, -0.0003650800000000 ] - [ 0.0015423400000000, -0.0140192300000000, 0.0115640800000000 ] - [ 0.0003252400000000, -0.0020377200000000, -0.0049993300000000 ] - [ -0.0029746500000000, 0.0002536300000000, 0.0002207700000000 ] - [ -0.0032677400000000, 0.0003391900000000, -0.0002434800000000 ] - [ -0.0134996600000000, 0.0046806500000000, -0.0142734700000000 ] - [ -0.0034022200000000, 0.0003285400000000, 0.0063869600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0225148700000000, -0.0225148700000000, -0.2023781900000000 ] - [ 0.0002984200000000, 0.0002984200000000, 0.0061862500000000 ] - [ 0.0001103400000000, -0.0002261200000000, 0.0030657600000000 ] - [ -0.0005683200000000, 0.0002082500000000, -0.0038024500000000 ] - [ 0.0013551000000000, 0.0013551000000000, -0.0082564100000000 ] - [ -0.0008332400000000, -0.0008332400000000, 0.0030796700000000 ] - [ -0.0002261200000000, 0.0001103400000000, 0.0030657600000000 ] - [ 0.0002082500000000, -0.0005683200000000, -0.0038024500000000 ] - [ -0.0003514100000000, -0.0009490400000000, -0.0034633700000000 ] - [ 0.0014416000000000, 0.0000937300000000, 0.0060009400000000 ] - [ 0.0027093800000000, -0.0116615100000000, 0.0302262200000000 ] - [ 0.0010087400000000, -0.0019768100000000, -0.0056710300000000 ] - [ 0.0009458300000000, -0.0028892600000000, 0.0019337200000000 ] - [ 0.0005259900000000, 0.0006394500000000, -0.0021946800000000 ] - [ -0.0116615100000000, 0.0027093800000000, 0.0302262200000000 ] - [ -0.0019768100000000, 0.0010087400000000, -0.0056710300000000 ] - [ -0.0009490400000000, -0.0003514100000000, -0.0034633700000000 ] - [ 0.0000937300000000, 0.0014416000000000, 0.0060009400000000 ] - [ 0.0007142400000000, 0.0001768300000000, -0.0030416000000000 ] - [ -0.0030346300000000, 0.0003204100000000, 0.0052072100000000 ] - [ 0.0007661700000000, 0.0007661700000000, -0.0032703200000000 ] - [ -0.0009635100000000, -0.0009635100000000, 0.0029621300000000 ] - [ 0.0274193000000000, 0.0274193000000000, 0.0369703400000000 ] - [ 0.0011812500000000, 0.0011812500000000, -0.0055333600000000 ] - [ -0.0000313100000000, 0.0013859000000000, 0.0014596000000000 ] - [ -0.0008835400000000, -0.0012634700000000, -0.0025362000000000 ] - [ -0.0005825300000000, -0.0005825300000000, -0.0031581300000000 ] - [ 0.0029285500000000, 0.0029285500000000, 0.0043270600000000 ] - [ 0.0002435800000000, 0.0002435800000000, -0.0076183800000000 ] - [ 0.0020257700000000, 0.0020257700000000, 0.0883113600000000 ] - [ 0.0013859000000000, -0.0000313100000000, 0.0014596000000000 ] - [ -0.0012634700000000, -0.0008835400000000, -0.0025362000000000 ] - [ 0.0001768300000000, 0.0007142400000000, -0.0030416000000000 ] - [ 0.0003204100000000, -0.0030346300000000, 0.0052072100000000 ] - [ -0.0028892600000000, 0.0009458300000000, 0.0019337200000000 ] - [ 0.0006394500000000, 0.0005259900000000, -0.0021946800000000 ] - [ 0.0020892700000000, 0.0002468000000000, -0.0187702100000000 ] - [ 0.0010510300000000, -0.0002793400000000, 0.0059542600000000 ] - [ 0.0002468000000000, 0.0020892700000000, -0.0187702100000000 ] - [ -0.0002793400000000, 0.0010510300000000, 0.0059542600000000 ] - [ -0.0018218300000000, 0.0120771700000000, 0.0113252200000000 ] - [ 0.0015638300000000, -0.0154103700000000, 0.0073201500000000 ] - [ -0.0100599500000000, -0.0100599500000000, 0.0112957200000000 ] - [ 0.0114875200000000, 0.0114875200000000, 0.0086299500000000 ] - [ 0.0009277000000000, 0.0009277000000000, 0.0023847300000000 ] - [ 0.0003589200000000, 0.0003589200000000, 0.0000404800000000 ] - [ 0.0120771700000000, -0.0018218300000000, 0.0113252200000000 ] - [ -0.0154103700000000, 0.0015638300000000, 0.0073201500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0226168500000000, 0.0226168500000000, 0.2091010300000000 ] - [ -0.0002741100000000, -0.0002741100000000, -0.0061415200000000 ] - [ -0.0001300400000000, 0.0002492100000000, -0.0031017100000000 ] - [ 0.0005495200000000, -0.0001821200000000, 0.0038051000000000 ] - [ -0.0014037500000000, -0.0014037500000000, 0.0083466900000000 ] - [ 0.0008138300000000, 0.0008138300000000, -0.0030714300000000 ] - [ 0.0002492100000000, -0.0001300400000000, -0.0031017100000000 ] - [ -0.0001821200000000, 0.0005495200000000, 0.0038051000000000 ] - [ 0.0005501800000000, 0.0010510300000000, 0.0035945500000000 ] - [ -0.0012353800000000, 0.0000219100000000, -0.0059044600000000 ] - [ -0.0024062400000000, 0.0106929600000000, -0.0299864400000000 ] - [ -0.0009133900000000, 0.0017845200000000, 0.0055655500000000 ] - [ -0.0007385100000000, 0.0027992200000000, -0.0020699000000000 ] - [ -0.0003336100000000, -0.0007406500000000, 0.0020935800000000 ] - [ 0.0106929600000000, -0.0024062400000000, -0.0299864400000000 ] - [ 0.0017845200000000, -0.0009133900000000, 0.0055655500000000 ] - [ 0.0010510300000000, 0.0005501800000000, 0.0035945500000000 ] - [ 0.0000219100000000, -0.0012353800000000, -0.0059044600000000 ] - [ -0.0008118400000000, -0.0003773100000000, 0.0031712300000000 ] - [ 0.0029458400000000, -0.0005376500000000, -0.0051191300000000 ] - [ -0.0007689100000000, -0.0007689100000000, 0.0032285600000000 ] - [ 0.0009629400000000, 0.0009629400000000, -0.0030360200000000 ] - [ -0.0268065200000000, -0.0268065200000000, -0.0369367500000000 ] - [ -0.0011809000000000, -0.0011809000000000, 0.0055868200000000 ] - [ 0.0000556100000000, -0.0014158900000000, -0.0014809900000000 ] - [ 0.0009100000000000, 0.0012489900000000, 0.0025270300000000 ] - [ 0.0005598900000000, 0.0005598900000000, 0.0031988100000000 ] - [ -0.0029782500000000, -0.0029782500000000, -0.0043236600000000 ] - [ -0.0002183400000000, -0.0002183400000000, 0.0075977500000000 ] - [ -0.0022275000000000, -0.0022275000000000, -0.0957005700000000 ] - [ -0.0014158900000000, 0.0000556100000000, -0.0014809900000000 ] - [ 0.0012489900000000, 0.0009100000000000, 0.0025270300000000 ] - [ -0.0003773100000000, -0.0008118400000000, 0.0031712300000000 ] - [ -0.0005376500000000, 0.0029458400000000, -0.0051191300000000 ] - [ 0.0027992200000000, -0.0007385100000000, -0.0020699000000000 ] - [ -0.0007406500000000, -0.0003336100000000, 0.0020935800000000 ] - [ -0.0019829400000000, -0.0002842400000000, 0.0188938800000000 ] - [ -0.0010630700000000, 0.0002783200000000, -0.0059834600000000 ] - [ -0.0002842400000000, -0.0019829400000000, 0.0188938800000000 ] - [ 0.0002783200000000, -0.0010630700000000, -0.0059834600000000 ] - [ 0.0019024100000000, -0.0120277700000000, -0.0113852100000000 ] - [ -0.0014979400000000, 0.0154140600000000, -0.0074325600000000 ] - [ 0.0098839600000000, 0.0098839600000000, -0.0112480500000000 ] - [ -0.0116202300000000, -0.0116202300000000, -0.0086375400000000 ] - [ -0.0008556400000000, -0.0008556400000000, -0.0023496200000000 ] - [ -0.0002785400000000, -0.0002785400000000, 0.0000113300000000 ] - [ -0.0120277700000000, 0.0019024100000000, -0.0113852100000000 ] - [ 0.0154140600000000, -0.0014979400000000, -0.0074325600000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006635900000000, -0.0003848000000000, -0.0004342100000000 ] - [ 0.0020632900000000, -0.0012861500000000, 0.0013714200000000 ] - [ 0.0305280200000000, 0.0022049800000000, -0.0103339700000000 ] - [ 0.0005695800000000, 0.0005384800000000, -0.0019052500000000 ] - [ -0.0003200700000000, 0.0008684000000000, -0.0002593400000000 ] - [ -0.0022633300000000, 0.0040402200000000, -0.0004121600000000 ] - [ -0.0099581500000000, 0.0033976800000000, -0.0008773500000000 ] - [ -0.0004319200000000, 0.0000680400000000, -0.0004537300000000 ] - [ -0.2467639000000000, -0.0739116400000000, -0.0810039700000000 ] - [ -0.0010790300000000, -0.0002164600000000, 0.0003888600000000 ] - [ -0.0019938200000000, 0.0007297200000000, -0.0006725400000000 ] - [ -0.0038957100000000, 0.0036112000000000, 0.0034433600000000 ] - [ 0.0012520600000000, 0.0004369000000000, -0.0000130200000000 ] - [ 0.0029342300000000, -0.0004810800000000, -0.0009894900000000 ] - [ -0.0008153700000000, -0.0017265100000000, 0.0013626800000000 ] - [ -0.0009779000000000, 0.0013667500000000, -0.0009427600000000 ] - [ 0.0048678100000000, 0.0020699900000000, -0.0000631000000000 ] - [ 0.0005578300000000, 0.0002099500000000, 0.0004475700000000 ] - [ 0.0138274100000000, 0.0174847800000000, -0.0009225400000000 ] - [ 0.0002390900000000, 0.0004007000000000, 0.0006544700000000 ] - [ 0.0425687000000000, -0.0092268100000000, -0.0010776800000000 ] - [ 0.0007795200000000, -0.0003393800000000, 0.0007682200000000 ] - [ -0.0018471900000000, 0.0006228700000000, 0.0005995400000000 ] - [ -0.0005883600000000, -0.0006617900000000, 0.0006597400000000 ] - [ 0.0030590000000000, -0.0003060500000000, 0.0001066200000000 ] - [ 0.0029568500000000, -0.0003929100000000, -0.0000896400000000 ] - [ 0.0058775200000000, -0.0063710700000000, -0.0020618300000000 ] - [ 0.0002798800000000, -0.0007948700000000, 0.0009667400000000 ] - [ -0.0031475500000000, 0.0001951500000000, -0.0008317500000000 ] - [ -0.0006913700000000, 0.0004120400000000, 0.0006631000000000 ] - [ 0.0029273000000000, 0.0022239500000000, 0.0086378200000000 ] - [ 0.0031068600000000, 0.0018007900000000, -0.0112045500000000 ] - [ 0.0259723600000000, 0.0121466900000000, 0.0025205800000000 ] - [ 0.0002639100000000, 0.0002715000000000, 0.0006086300000000 ] - [ 0.0011170900000000, -0.0007344500000000, -0.0022492600000000 ] - [ 0.0085450800000000, -0.0036520100000000, 0.0114427500000000 ] - [ -0.0012852800000000, -0.0006540300000000, -0.0010479700000000 ] - [ -0.0027910000000000, -0.0049380000000000, 0.0045605600000000 ] - [ 0.0011811400000000, -0.0006471900000000, 0.0007357100000000 ] - [ 0.1175505100000000, 0.0478378600000000, 0.0848354400000000 ] - [ 0.0124409600000000, -0.0001337500000000, -0.0006252700000000 ] - [ 0.0051552800000000, -0.0005954300000000, -0.0007814200000000 ] - [ 0.0055028000000000, 0.0073596000000000, -0.0063451300000000 ] - [ 0.0019612100000000, 0.0023012600000000, 0.0007614600000000 ] - [ -0.0108567100000000, -0.0010496800000000, -0.0015528800000000 ] - [ -0.0069794800000000, -0.0007114700000000, -0.0011770600000000 ] - [ -0.0003617600000000, -0.0028888400000000, 0.0042732200000000 ] - [ -0.0017009900000000, -0.0004951500000000, -0.0014806200000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006701900000000, 0.0003865200000000, 0.0004730800000000 ] - [ -0.0020653700000000, 0.0012872600000000, -0.0013151000000000 ] - [ -0.0332971800000000, -0.0030386900000000, 0.0120587200000000 ] - [ -0.0005745200000000, -0.0005392800000000, 0.0018477700000000 ] - [ 0.0003285800000000, -0.0008636800000000, 0.0003044900000000 ] - [ 0.0022700700000000, -0.0040120400000000, 0.0004477900000000 ] - [ 0.0099233600000000, -0.0033931700000000, 0.0008089000000000 ] - [ 0.0004345900000000, -0.0000638100000000, 0.0004005300000000 ] - [ 0.2464966400000000, 0.0719601900000000, 0.0746977100000000 ] - [ 0.0012591500000000, 0.0002846300000000, -0.0002602600000000 ] - [ 0.0020566800000000, -0.0009361000000000, 0.0005665200000000 ] - [ 0.0039089300000000, -0.0037884000000000, -0.0035384900000000 ] - [ -0.0010916100000000, -0.0004959100000000, -0.0000923800000000 ] - [ -0.0027316000000000, 0.0004127600000000, 0.0008717700000000 ] - [ 0.0006739200000000, 0.0018056200000000, -0.0014558800000000 ] - [ 0.0007973500000000, -0.0013002300000000, 0.0008262300000000 ] - [ -0.0047768600000000, -0.0018698800000000, 0.0001793300000000 ] - [ -0.0005080100000000, -0.0000410200000000, -0.0003450400000000 ] - [ -0.0139872500000000, -0.0178704900000000, 0.0010594100000000 ] - [ -0.0002938800000000, -0.0005687700000000, -0.0005586400000000 ] - [ -0.0432664200000000, 0.0093847400000000, 0.0010763100000000 ] - [ -0.0007762800000000, 0.0003440600000000, -0.0008242600000000 ] - [ 0.0018123200000000, -0.0006071000000000, -0.0005431500000000 ] - [ 0.0005844800000000, 0.0006460200000000, -0.0006156800000000 ] - [ -0.0030347300000000, 0.0003011500000000, -0.0001402000000000 ] - [ -0.0029319300000000, 0.0003863500000000, 0.0000958200000000 ] - [ -0.0058509300000000, 0.0062658900000000, 0.0020606100000000 ] - [ -0.0002917000000000, 0.0007752200000000, -0.0009327900000000 ] - [ 0.0031449800000000, -0.0001916000000000, 0.0008470900000000 ] - [ 0.0007092500000000, -0.0004070700000000, -0.0006392100000000 ] - [ -0.0029200600000000, -0.0022273100000000, -0.0087215800000000 ] - [ -0.0030450300000000, -0.0017927700000000, 0.0111378200000000 ] - [ -0.0257260000000000, -0.0119160200000000, -0.0024403200000000 ] - [ -0.0004507500000000, -0.0003342500000000, -0.0004839300000000 ] - [ -0.0012000600000000, 0.0009243400000000, 0.0021073900000000 ] - [ -0.0085176900000000, 0.0037555600000000, -0.0113326400000000 ] - [ 0.0012713100000000, 0.0006478800000000, 0.0010357400000000 ] - [ 0.0027527000000000, 0.0049125400000000, -0.0045711400000000 ] - [ -0.0011673300000000, 0.0006367800000000, -0.0007408200000000 ] - [ -0.1139094500000000, -0.0453278700000000, -0.0803695100000000 ] - [ -0.0123492500000000, 0.0001984900000000, 0.0006880800000000 ] - [ -0.0050602900000000, 0.0005195100000000, 0.0007501800000000 ] - [ -0.0057544400000000, -0.0073116100000000, 0.0062805900000000 ] - [ -0.0020558900000000, -0.0023817100000000, -0.0007208100000000 ] - [ 0.0108854600000000, 0.0011531300000000, 0.0016379300000000 ] - [ 0.0070251900000000, 0.0007850900000000, 0.0011961900000000 ] - [ 0.0003223700000000, 0.0029325400000000, -0.0042640300000000 ] - [ 0.0016474300000000, 0.0005725000000000, 0.0014498500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006413900000000, -0.0021916400000000, -0.0009666000000000 ] - [ 0.0009615200000000, -0.0060995700000000, 0.0000307800000000 ] - [ 0.0030006200000000, 0.0223109600000000, -0.0025772600000000 ] - [ 0.0002336800000000, 0.0002979200000000, -0.0009735800000000 ] - [ 0.0006788900000000, 0.0010038200000000, -0.0007299900000000 ] - [ 0.0008037300000000, -0.0013579600000000, 0.0029875300000000 ] - [ -0.0024043100000000, -0.0028921500000000, -0.0028607400000000 ] - [ -0.0003472100000000, 0.0000405800000000, 0.0006739800000000 ] - [ -0.0730315900000000, -0.1080619200000000, -0.0611544200000000 ] - [ -0.0001772100000000, -0.0008559000000000, 0.0003515200000000 ] - [ 0.0010600900000000, 0.0010770800000000, -0.0030824300000000 ] - [ 0.0042841500000000, 0.0084570600000000, 0.0129055700000000 ] - [ -0.0003986600000000, 0.0000727200000000, 0.0004397400000000 ] - [ 0.0005271600000000, 0.0009578700000000, -0.0018872100000000 ] - [ 0.0016858100000000, 0.0047196600000000, 0.0004254500000000 ] - [ -0.0014277400000000, 0.0027460200000000, -0.0006584600000000 ] - [ 0.0007386100000000, 0.0048944000000000, 0.0003276300000000 ] - [ 0.0002834500000000, 0.0005911900000000, 0.0005422500000000 ] - [ 0.0199145500000000, 0.0137648300000000, -0.0016766800000000 ] - [ -0.0002893400000000, 0.0002069000000000, 0.0001678200000000 ] - [ -0.0110970300000000, -0.0060694200000000, -0.0003944100000000 ] - [ 0.0000655500000000, -0.0010906400000000, 0.0001269400000000 ] - [ -0.0047990000000000, 0.0043599000000000, 0.0042254300000000 ] - [ 0.0001620700000000, 0.0036668000000000, -0.0010683600000000 ] - [ -0.0016012800000000, -0.0005669600000000, -0.0015574200000000 ] - [ 0.0008208900000000, -0.0001218000000000, 0.0013878600000000 ] - [ -0.0066785900000000, 0.0043943000000000, 0.0008100700000000 ] - [ 0.0000180700000000, 0.0003480800000000, 0.0004182900000000 ] - [ 0.0005260700000000, 0.0126163700000000, -0.0028999900000000 ] - [ -0.0002510800000000, 0.0017111400000000, 0.0016095700000000 ] - [ 0.0028885800000000, -0.0042228700000000, 0.0034721400000000 ] - [ 0.0023560700000000, -0.0044920900000000, -0.0037052700000000 ] - [ 0.0119952900000000, 0.0035486000000000, 0.0010006300000000 ] - [ 0.0002354900000000, -0.0006864500000000, 0.0001501800000000 ] - [ -0.0010522200000000, -0.0019434300000000, 0.0011407900000000 ] - [ -0.0043026100000000, -0.0037880100000000, -0.0039406700000000 ] - [ 0.0001893500000000, -0.0009452700000000, -0.0009080100000000 ] - [ -0.0001028200000000, -0.0076474600000000, 0.0051890100000000 ] - [ -0.0004435900000000, 0.0027948400000000, 0.0003178300000000 ] - [ 0.0456937100000000, 0.0426671900000000, 0.0379355100000000 ] - [ 0.0042649300000000, 0.0173677800000000, 0.0055551800000000 ] - [ 0.0000933600000000, -0.0013581300000000, 0.0018809100000000 ] - [ 0.0057992300000000, 0.0004508900000000, 0.0082809200000000 ] - [ 0.0039305000000000, 0.0011939400000000, -0.0030409800000000 ] - [ -0.0005932800000000, 0.0074384200000000, 0.0007364900000000 ] - [ 0.0000512200000000, 0.0015591200000000, 0.0005605400000000 ] - [ -0.0008060700000000, -0.0075278500000000, 0.0024786600000000 ] - [ -0.0028176000000000, -0.0033388700000000, -0.0020467700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006575300000000, 0.0022235300000000, 0.0010243600000000 ] - [ -0.0009574600000000, 0.0061154700000000, -0.0000512500000000 ] - [ -0.0032231500000000, -0.0222719500000000, 0.0025486100000000 ] - [ -0.0002496600000000, -0.0002871300000000, 0.0009586300000000 ] - [ -0.0007062300000000, -0.0010396200000000, 0.0007858400000000 ] - [ -0.0008248100000000, 0.0012964400000000, -0.0030045900000000 ] - [ 0.0024376300000000, 0.0029034600000000, 0.0028393300000000 ] - [ 0.0003633100000000, -0.0000507800000000, -0.0006976300000000 ] - [ 0.0727694600000000, 0.1095811100000000, 0.0620707400000000 ] - [ 0.0003457000000000, 0.0009240500000000, -0.0002518800000000 ] - [ -0.0009749500000000, -0.0012693900000000, 0.0029448300000000 ] - [ -0.0041593100000000, -0.0085991100000000, -0.0128555900000000 ] - [ 0.0005385400000000, -0.0001239500000000, -0.0005319900000000 ] - [ -0.0003630200000000, -0.0010164100000000, 0.0017969700000000 ] - [ -0.0018459200000000, -0.0046837900000000, -0.0005355600000000 ] - [ 0.0012470700000000, -0.0026739300000000, 0.0005590300000000 ] - [ -0.0006710100000000, -0.0047476800000000, -0.0002043500000000 ] - [ -0.0002327200000000, -0.0004598500000000, -0.0004707600000000 ] - [ -0.0202877200000000, -0.0140505300000000, 0.0017926100000000 ] - [ 0.0002302700000000, -0.0003335100000000, -0.0001074200000000 ] - [ 0.0112119800000000, 0.0059732900000000, 0.0003433500000000 ] - [ -0.0000696500000000, 0.0010806700000000, -0.0002150700000000 ] - [ 0.0048826500000000, -0.0044106500000000, -0.0042380600000000 ] - [ -0.0001444300000000, -0.0036714300000000, 0.0011526800000000 ] - [ 0.0016024400000000, 0.0005380300000000, 0.0015196500000000 ] - [ -0.0007992300000000, 0.0000826100000000, -0.0014227700000000 ] - [ 0.0067328700000000, -0.0044062400000000, -0.0007742400000000 ] - [ -0.0000366000000000, -0.0003560300000000, -0.0004122400000000 ] - [ -0.0004881500000000, -0.0125303700000000, 0.0029382200000000 ] - [ 0.0002723000000000, -0.0016888500000000, -0.0015932800000000 ] - [ -0.0029283600000000, 0.0042901200000000, -0.0035136300000000 ] - [ -0.0023064200000000, 0.0045544200000000, 0.0035789300000000 ] - [ -0.0120538100000000, -0.0036635500000000, -0.0008929200000000 ] - [ -0.0004037400000000, 0.0006006800000000, -0.0000475800000000 ] - [ 0.0009795000000000, 0.0021355500000000, -0.0012620900000000 ] - [ 0.0041387900000000, 0.0040090000000000, 0.0037566300000000 ] - [ -0.0001727000000000, 0.0009271300000000, 0.0009419600000000 ] - [ 0.0001138100000000, 0.0076512800000000, -0.0052292700000000 ] - [ 0.0004438800000000, -0.0027915600000000, -0.0002957900000000 ] - [ -0.0449567300000000, -0.0430139500000000, -0.0374054100000000 ] - [ -0.0042134200000000, -0.0186977900000000, -0.0065825700000000 ] - [ -0.0000345200000000, 0.0012492200000000, -0.0018882900000000 ] - [ -0.0060103000000000, -0.0001996500000000, -0.0084642200000000 ] - [ -0.0039995500000000, -0.0012365700000000, 0.0030977500000000 ] - [ 0.0006604700000000, -0.0074112600000000, -0.0007300500000000 ] - [ 0.0000315100000000, -0.0014905000000000, -0.0004761400000000 ] - [ 0.0006997200000000, 0.0076318500000000, -0.0025323300000000 ] - [ 0.0027541200000000, 0.0034081000000000, 0.0020368100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004987600000000, 0.0004751900000000, -0.0035073500000000 ] - [ 0.0016078900000000, -0.0033450100000000, 0.0059873500000000 ] - [ -0.0074186300000000, -0.0010394700000000, 0.0302297800000000 ] - [ 0.0002396000000000, 0.0006824500000000, -0.0056417900000000 ] - [ 0.0009956100000000, -0.0006009900000000, -0.0030868400000000 ] - [ -0.0019074000000000, 0.0037956200000000, 0.0052050300000000 ] - [ -0.0000909300000000, -0.0004799800000000, 0.0020075500000000 ] - [ 0.0003132700000000, -0.0001901100000000, -0.0021720800000000 ] - [ -0.0791653200000000, -0.0620906100000000, -0.1643159400000000 ] - [ 0.0003309700000000, 0.0003163900000000, 0.0040706600000000 ] - [ -0.0011749100000000, -0.0021654900000000, 0.0047487400000000 ] - [ 0.0038995300000000, 0.0114750600000000, 0.0080235900000000 ] - [ -0.0000146800000000, 0.0004650300000000, 0.0009408300000000 ] - [ 0.0009425000000000, -0.0018714400000000, -0.0019080600000000 ] - [ 0.0013762500000000, -0.0004576400000000, 0.0038531000000000 ] - [ -0.0009177200000000, 0.0006243600000000, -0.0015567500000000 ] - [ 0.0002846600000000, -0.0001147900000000, -0.0022691400000000 ] - [ 0.0005239300000000, 0.0004168100000000, 0.0022576700000000 ] - [ 0.0017699800000000, 0.0010291600000000, -0.0072717800000000 ] - [ -0.0001661600000000, -0.0006388000000000, 0.0041949700000000 ] - [ -0.0004603000000000, -0.0002196300000000, -0.0091631500000000 ] - [ 0.0001317800000000, 0.0001958900000000, 0.0044394500000000 ] - [ -0.0035162000000000, 0.0016467600000000, 0.0041070200000000 ] - [ 0.0005307400000000, 0.0002861100000000, -0.0012318800000000 ] - [ 0.0016557100000000, 0.0000518600000000, 0.0010534800000000 ] - [ 0.0002220200000000, 0.0012041100000000, -0.0006963700000000 ] - [ -0.0023603400000000, 0.0010595500000000, -0.0044319000000000 ] - [ -0.0000278000000000, -0.0007636400000000, 0.0038671800000000 ] - [ -0.0009262200000000, 0.0007538200000000, -0.0052609600000000 ] - [ -0.0000789000000000, 0.0002690600000000, 0.0041725700000000 ] - [ 0.0101129900000000, 0.0027214100000000, 0.0129479300000000 ] - [ -0.0133731100000000, -0.0034050200000000, 0.0148306000000000 ] - [ -0.0025279100000000, -0.0009892700000000, -0.0063434400000000 ] - [ -0.0005503600000000, -0.0001107800000000, 0.0032342700000000 ] - [ -0.0030113400000000, 0.0006204200000000, 0.0047442700000000 ] - [ 0.0129707800000000, -0.0035203700000000, 0.0080174200000000 ] - [ -0.0016166900000000, 0.0000053400000000, -0.0047936100000000 ] - [ 0.0004411500000000, 0.0010581000000000, 0.0050998300000000 ] - [ 0.0009233500000000, 0.0003936800000000, -0.0083102700000000 ] - [ 0.0826250800000000, 0.0398074200000000, 0.0939643200000000 ] - [ 0.0021315800000000, 0.0074508300000000, 0.0128488900000000 ] - [ -0.0000069500000000, 0.0035670900000000, -0.0062071300000000 ] - [ -0.0058058000000000, 0.0061902900000000, 0.0030091500000000 ] - [ 0.0031083300000000, -0.0030865400000000, -0.0056714300000000 ] - [ -0.0002440900000000, 0.0001550700000000, 0.0034459800000000 ] - [ -0.0002735500000000, -0.0004124700000000, -0.0055614700000000 ] - [ 0.0021420000000000, -0.0000928800000000, 0.0022983100000000 ] - [ -0.0031456100000000, -0.0011219300000000, -0.0041986400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005254100000000, -0.0004549000000000, 0.0035420200000000 ] - [ -0.0015767200000000, 0.0033554200000000, -0.0059303500000000 ] - [ 0.0065443300000000, 0.0008284500000000, -0.0299648100000000 ] - [ -0.0002685800000000, -0.0006597500000000, 0.0055957800000000 ] - [ -0.0010226400000000, 0.0005834700000000, 0.0031207400000000 ] - [ 0.0018880700000000, -0.0038098000000000, -0.0051337500000000 ] - [ 0.0001377600000000, 0.0004862900000000, -0.0019825900000000 ] - [ -0.0002865900000000, 0.0001646400000000, 0.0021228300000000 ] - [ 0.0766047300000000, 0.0611494500000000, 0.1626306500000000 ] - [ -0.0002855500000000, -0.0002972400000000, -0.0040064000000000 ] - [ 0.0012142800000000, 0.0021442500000000, -0.0048274600000000 ] - [ -0.0037984600000000, -0.0113384200000000, -0.0079680700000000 ] - [ 0.0000635800000000, -0.0004896300000000, -0.0009981800000000 ] - [ -0.0008766500000000, 0.0018240600000000, 0.0018464900000000 ] - [ -0.0014427300000000, 0.0004869400000000, -0.0039364500000000 ] - [ 0.0008343000000000, -0.0005897300000000, 0.0014740500000000 ] - [ -0.0002558600000000, 0.0001677100000000, 0.0023203700000000 ] - [ -0.0005085800000000, -0.0003666200000000, -0.0022008400000000 ] - [ -0.0017053500000000, -0.0009905400000000, 0.0073492100000000 ] - [ 0.0001347100000000, 0.0005763600000000, -0.0041320500000000 ] - [ 0.0006610400000000, 0.0001904000000000, 0.0090115800000000 ] - [ -0.0001406900000000, -0.0001816100000000, -0.0045860900000000 ] - [ 0.0035389600000000, -0.0016475700000000, -0.0039576000000000 ] - [ -0.0005122400000000, -0.0002839800000000, 0.0013743300000000 ] - [ -0.0016184900000000, -0.0000779000000000, -0.0010091100000000 ] - [ -0.0001949600000000, -0.0012232300000000, 0.0007154900000000 ] - [ 0.0023102400000000, -0.0010497400000000, 0.0044041400000000 ] - [ 0.0000118300000000, 0.0007194900000000, -0.0038972800000000 ] - [ 0.0009592700000000, -0.0007825200000000, 0.0052574300000000 ] - [ 0.0001078200000000, -0.0002325200000000, -0.0042047500000000 ] - [ -0.0103023700000000, -0.0027388900000000, -0.0130490800000000 ] - [ 0.0131399600000000, 0.0033739900000000, -0.0146176600000000 ] - [ 0.0023950600000000, 0.0008952100000000, 0.0063939400000000 ] - [ 0.0005098100000000, 0.0000985700000000, -0.0031818400000000 ] - [ 0.0030306200000000, -0.0005869400000000, -0.0048288800000000 ] - [ -0.0127920200000000, 0.0035097100000000, -0.0079786600000000 ] - [ 0.0016238000000000, -0.0000061000000000, 0.0047753100000000 ] - [ -0.0004491900000000, -0.0010725300000000, -0.0050428300000000 ] - [ -0.0009265700000000, -0.0003983100000000, 0.0083335400000000 ] - [ -0.0792228400000000, -0.0381432100000000, -0.0923235000000000 ] - [ -0.0020460100000000, -0.0081582900000000, -0.0131752400000000 ] - [ 0.0000647100000000, -0.0036151800000000, 0.0061852000000000 ] - [ 0.0056159400000000, -0.0060810800000000, -0.0031479800000000 ] - [ -0.0031750700000000, 0.0030057900000000, 0.0057061400000000 ] - [ 0.0002970600000000, -0.0001172300000000, -0.0034886900000000 ] - [ 0.0003440400000000, 0.0004686200000000, 0.0056005700000000 ] - [ -0.0022277100000000, 0.0001833100000000, -0.0023746400000000 ] - [ 0.0030785500000000, 0.0011813300000000, 0.0041849700000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011163500000000, -0.0005743800000000, 0.0007825100000000 ] - [ -0.0012559900000000, -0.0005180200000000, -0.0009546900000000 ] - [ 0.0580547300000000, -0.0399285400000000, 0.0278967300000000 ] - [ 0.0004941700000000, -0.0005701300000000, 0.0011678500000000 ] - [ -0.0011267200000000, -0.0005977600000000, -0.0007518800000000 ] - [ -0.0012849800000000, -0.0005061300000000, 0.0009717900000000 ] - [ 0.0565329900000000, -0.0375667100000000, -0.0263474700000000 ] - [ 0.0005181100000000, -0.0005868700000000, -0.0011990600000000 ] - [ 0.0433869200000000, -0.0112798200000000, -0.0005350500000000 ] - [ 0.0008668800000000, 0.0001121400000000, 0.0002000300000000 ] - [ 0.0044163700000000, -0.0007014600000000, -0.0017034300000000 ] - [ 0.0037005100000000, 0.0005803200000000, -0.0003145200000000 ] - [ -0.0017507100000000, 0.0047770500000000, 0.0034612500000000 ] - [ -0.0004939200000000, -0.0002007300000000, -0.0005814600000000 ] - [ -0.0019055400000000, 0.0049038600000000, -0.0035870000000000 ] - [ -0.0006681200000000, -0.0001085800000000, 0.0004618900000000 ] - [ -0.0059193300000000, -0.0093228200000000, -0.0001323100000000 ] - [ -0.0010472700000000, -0.0002651700000000, 0.0002375900000000 ] - [ -0.0061250800000000, -0.0092840700000000, 0.0002678600000000 ] - [ -0.0011227500000000, -0.0004140700000000, -0.0001401000000000 ] - [ -0.2243566500000000, 0.1128638500000000, -0.0009115300000000 ] - [ -0.0010811100000000, 0.0007266900000000, -0.0000296400000000 ] - [ 0.0020715900000000, -0.0000010900000000, 0.0000243000000000 ] - [ 0.0011421400000000, -0.0000006100000000, 0.0000302000000000 ] - [ -0.0021092000000000, -0.0038599600000000, 0.0055614400000000 ] - [ -0.0006570700000000, -0.0050264500000000, -0.0096167700000000 ] - [ 0.0043980300000000, 0.0015846200000000, -0.0008439800000000 ] - [ 0.0006543200000000, -0.0001603000000000, 0.0004839300000000 ] - [ 0.0043980200000000, 0.0016440000000000, 0.0008639100000000 ] - [ 0.0006763300000000, -0.0001322400000000, -0.0004575400000000 ] - [ -0.0021523700000000, -0.0038365500000000, -0.0055866800000000 ] - [ -0.0007729000000000, -0.0050068000000000, 0.0095450600000000 ] - [ 0.0424558700000000, -0.0110303600000000, 0.0005910600000000 ] - [ 0.0006821100000000, 0.0000211300000000, -0.0000727600000000 ] - [ 0.0043491100000000, -0.0005268800000000, 0.0015922200000000 ] - [ 0.0036353400000000, 0.0007241800000000, 0.0002517100000000 ] - [ 0.0052117100000000, 0.0004265400000000, 0.0000083100000000 ] - [ 0.0042117700000000, 0.0012345200000000, 0.0000415100000000 ] - [ -0.0023645900000000, 0.0021008300000000, 0.0000020300000000 ] - [ -0.0179854300000000, -0.0094599200000000, -0.0000520800000000 ] - [ -0.0031171300000000, 0.0038626000000000, 0.0028500600000000 ] - [ -0.0024019500000000, 0.0011918200000000, -0.0009619600000000 ] - [ 0.0203573700000000, 0.0067348600000000, -0.0119498300000000 ] - [ 0.0020969700000000, -0.0018092200000000, -0.0025446400000000 ] - [ 0.0200903300000000, 0.0063767600000000, 0.0113480600000000 ] - [ 0.0021324300000000, -0.0017571100000000, 0.0025890000000000 ] - [ -0.0032311400000000, 0.0039050500000000, -0.0028807000000000 ] - [ -0.0024878300000000, 0.0012619500000000, 0.0009247700000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007208100000000, 0.0007208100000000, -0.0032322500000000 ] - [ -0.0007304800000000, -0.0007304800000000, 0.0030129600000000 ] - [ 0.0202897200000000, -0.0202897200000000, 0.0369440500000000 ] - [ -0.0008337100000000, 0.0008337100000000, -0.0055647200000000 ] - [ -0.0007208100000000, -0.0007208100000000, -0.0032322500000000 ] - [ 0.0007304800000000, 0.0007304800000000, 0.0030129600000000 ] - [ -0.0202897200000000, 0.0202897200000000, 0.0369440500000000 ] - [ 0.0008337100000000, -0.0008337100000000, -0.0055647200000000 ] - [ -0.0011117200000000, -0.0002882300000000, -0.0090092600000000 ] - [ 0.0008733300000000, 0.0002221100000000, 0.0045717300000000 ] - [ -0.0041720600000000, 0.0004954800000000, 0.0039612800000000 ] - [ 0.0011558400000000, 0.0005663800000000, -0.0013758800000000 ] - [ -0.0004954800000000, 0.0041720600000000, 0.0039612800000000 ] - [ -0.0005663800000000, -0.0011558400000000, -0.0013758800000000 ] - [ 0.0004954800000000, -0.0041720600000000, 0.0039612800000000 ] - [ 0.0005663800000000, 0.0011558400000000, -0.0013758800000000 ] - [ -0.0002882300000000, -0.0011117200000000, -0.0090092600000000 ] - [ 0.0002221100000000, 0.0008733300000000, 0.0045717300000000 ] - [ 0.0002882300000000, 0.0011117200000000, -0.0090092600000000 ] - [ -0.0002221100000000, -0.0008733300000000, 0.0045717300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1568811100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049879900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009438000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017685900000000 ] - [ 0.0056352600000000, -0.0056352600000000, 0.0105857800000000 ] - [ -0.0134946300000000, 0.0134946300000000, 0.0204854300000000 ] - [ 0.0012660000000000, 0.0012660000000000, -0.0042048300000000 ] - [ 0.0003441200000000, 0.0003441200000000, 0.0030451000000000 ] - [ -0.0012660000000000, -0.0012660000000000, -0.0042048300000000 ] - [ -0.0003441200000000, -0.0003441200000000, 0.0030451000000000 ] - [ -0.0056352600000000, 0.0056352600000000, 0.0105857800000000 ] - [ 0.0134946300000000, -0.0134946300000000, 0.0204854300000000 ] - [ 0.0011117200000000, 0.0002882300000000, -0.0090092600000000 ] - [ -0.0008733300000000, -0.0002221100000000, 0.0045717300000000 ] - [ 0.0041720600000000, -0.0004954800000000, 0.0039612800000000 ] - [ -0.0011558400000000, -0.0005663800000000, -0.0013758800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061136000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047949300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061136000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047949300000000 ] - [ 0.0008363300000000, -0.0008363300000000, 0.0041271000000000 ] - [ -0.0028401200000000, 0.0028401200000000, -0.0043353300000000 ] - [ -0.0120045000000000, -0.0120045000000000, 0.0302266700000000 ] - [ -0.0045404500000000, -0.0045404500000000, -0.0097080700000000 ] - [ 0.0120045000000000, 0.0120045000000000, 0.0302266700000000 ] - [ 0.0045404500000000, 0.0045404500000000, -0.0097080700000000 ] - [ -0.0008363300000000, 0.0008363300000000, 0.0041271000000000 ] - [ 0.0028401200000000, -0.0028401200000000, -0.0043353300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007044400000000, -0.0007044400000000, 0.0032603800000000 ] - [ 0.0007601900000000, 0.0007601900000000, -0.0029842500000000 ] - [ -0.0195250200000000, 0.0195250200000000, -0.0369607600000000 ] - [ 0.0008194900000000, -0.0008194900000000, 0.0055604700000000 ] - [ 0.0007044400000000, 0.0007044400000000, 0.0032603800000000 ] - [ -0.0007601900000000, -0.0007601900000000, -0.0029842500000000 ] - [ 0.0195250200000000, -0.0195250200000000, -0.0369607600000000 ] - [ -0.0008194900000000, 0.0008194900000000, 0.0055604700000000 ] - [ 0.0010673600000000, 0.0004340500000000, 0.0091191900000000 ] - [ -0.0006749100000000, -0.0001277500000000, -0.0044927700000000 ] - [ 0.0042902700000000, -0.0006890100000000, -0.0040687500000000 ] - [ -0.0010752100000000, -0.0007328000000000, 0.0012805100000000 ] - [ 0.0006890100000000, -0.0042902700000000, -0.0040687500000000 ] - [ 0.0007328000000000, 0.0010752100000000, 0.0012805100000000 ] - [ -0.0006890100000000, 0.0042902700000000, -0.0040687500000000 ] - [ -0.0007328000000000, -0.0010752100000000, 0.0012805100000000 ] - [ 0.0004340500000000, 0.0010673600000000, 0.0091191900000000 ] - [ -0.0001277500000000, -0.0006749100000000, -0.0044927700000000 ] - [ -0.0004340500000000, -0.0010673600000000, 0.0091191900000000 ] - [ 0.0001277500000000, 0.0006749100000000, -0.0044927700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1583108600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050408100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008890900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017927800000000 ] - [ -0.0057065700000000, 0.0057065700000000, -0.0107492100000000 ] - [ 0.0133204400000000, -0.0133204400000000, -0.0202714200000000 ] - [ -0.0012994000000000, -0.0012994000000000, 0.0042601300000000 ] - [ -0.0003650600000000, -0.0003650600000000, -0.0030375800000000 ] - [ 0.0012994000000000, 0.0012994000000000, 0.0042601300000000 ] - [ 0.0003650600000000, 0.0003650600000000, -0.0030375800000000 ] - [ 0.0057065700000000, -0.0057065700000000, -0.0107492100000000 ] - [ -0.0133204400000000, 0.0133204400000000, -0.0202714200000000 ] - [ -0.0010673600000000, -0.0004340500000000, 0.0091191900000000 ] - [ 0.0006749100000000, 0.0001277500000000, -0.0044927700000000 ] - [ -0.0042902700000000, 0.0006890100000000, -0.0040687500000000 ] - [ 0.0010752100000000, 0.0007328000000000, 0.0012805100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061206000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046809100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061206000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0046809100000000 ] - [ -0.0007587200000000, 0.0007587200000000, -0.0042498700000000 ] - [ 0.0028947800000000, -0.0028947800000000, 0.0043333600000000 ] - [ 0.0128113300000000, 0.0128113300000000, -0.0311026900000000 ] - [ 0.0044657100000000, 0.0044657100000000, 0.0097385100000000 ] - [ -0.0128113300000000, -0.0128113300000000, -0.0311026900000000 ] - [ -0.0044657100000000, -0.0044657100000000, 0.0097385100000000 ] - [ 0.0007587200000000, -0.0007587200000000, -0.0042498700000000 ] - [ -0.0028947800000000, 0.0028947800000000, 0.0043333600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0047576100000000, 0.0018620800000000, -0.0000205200000000 ] - [ -0.0004132100000000, 0.0004605400000000, -0.0009074700000000 ] - [ -0.0009837000000000, 0.0012165700000000, -0.0005867000000000 ] - [ -0.0026586700000000, 0.0016460300000000, 0.0029589500000000 ] - [ 0.0017696700000000, -0.0011820700000000, -0.0013870200000000 ] - [ 0.0001303700000000, -0.0006390700000000, 0.0012613000000000 ] - [ 0.0037712000000000, -0.0003043300000000, -0.0002378200000000 ] - [ 0.0264126500000000, -0.0010529600000000, -0.0019562500000000 ] - [ 0.0031384700000000, -0.0015836600000000, 0.0017035800000000 ] - [ 0.0030202400000000, 0.0008358900000000, 0.0002560800000000 ] - [ 0.0125608300000000, -0.0002783100000000, -0.0008476800000000 ] - [ 0.0017317700000000, -0.0004961500000000, -0.0002945200000000 ] - [ -0.0030751100000000, -0.0005380500000000, 0.0008976900000000 ] - [ -0.0006110800000000, 0.0002270500000000, 0.0000445200000000 ] - [ 0.0057996500000000, 0.0067818400000000, -0.0024027700000000 ] - [ 0.0001909600000000, 0.0000069700000000, -0.0000759300000000 ] - [ -0.0042319800000000, 0.0023101500000000, 0.0027811800000000 ] - [ -0.0045241900000000, 0.0018341600000000, -0.0033054500000000 ] - [ -0.0005999700000000, -0.0003919700000000, -0.0000088500000000 ] - [ -0.0001386100000000, -0.0004608900000000, -0.0011754700000000 ] - [ -0.0021636600000000, -0.0038685300000000, 0.0056463400000000 ] - [ -0.0007639400000000, -0.0050180700000000, -0.0134278400000000 ] - [ 0.0044001200000000, -0.0016016900000000, 0.0013054800000000 ] - [ 0.0006690200000000, 0.0001461400000000, 0.0003900200000000 ] - [ -0.0696898000000000, 0.0094535200000000, 0.0103146500000000 ] - [ -0.0019653800000000, -0.0000168000000000, 0.0000624300000000 ] - [ -0.0004350800000000, -0.0049838800000000, -0.0018158500000000 ] - [ -0.0006238400000000, 0.0004948100000000, 0.0011187100000000 ] - [ 0.0081955900000000, 0.0050610600000000, 0.0013406000000000 ] - [ 0.0018264300000000, -0.0004930700000000, 0.0002379800000000 ] - [ 0.0067964800000000, -0.0095801800000000, -0.0003984400000000 ] - [ 0.0006476800000000, -0.0004648300000000, 0.0002533400000000 ] - [ 0.0028485900000000, 0.0028665400000000, -0.0101280600000000 ] - [ 0.0030272600000000, 0.0022955100000000, 0.0132809400000000 ] - [ 0.0043824400000000, 0.0063712000000000, 0.0009917900000000 ] - [ 0.0003204600000000, 0.0008713100000000, -0.0007872200000000 ] - [ 0.0051550600000000, -0.0045595800000000, 0.0031628200000000 ] - [ 0.0002563100000000, -0.0004059700000000, -0.0005034400000000 ] - [ -0.0130028900000000, -0.0050460200000000, -0.0058180500000000 ] - [ -0.0052857500000000, -0.0017122000000000, 0.0008619500000000 ] - [ -0.0062934700000000, 0.0004127000000000, -0.0000839000000000 ] - [ -0.0017667900000000, -0.0000615400000000, -0.0001422800000000 ] - [ -0.0032540900000000, -0.0049291000000000, -0.0043441400000000 ] - [ -0.0025135400000000, -0.0014395300000000, 0.0018518300000000 ] - [ 0.0170342600000000, 0.0005326700000000, 0.0011515100000000 ] - [ 0.0044786800000000, -0.0002962700000000, 0.0002640200000000 ] - [ 0.0101838000000000, 0.0030147900000000, 0.0004114600000000 ] - [ 0.0010043600000000, 0.0027032000000000, -0.0018935300000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0047717800000000, -0.0018630500000000, 0.0000717700000000 ] - [ 0.0004332900000000, -0.0004414200000000, 0.0008921000000000 ] - [ 0.0009762000000000, -0.0011897400000000, 0.0005528400000000 ] - [ 0.0026730600000000, -0.0016428300000000, -0.0029489200000000 ] - [ -0.0018172300000000, 0.0011507500000000, 0.0014184300000000 ] - [ -0.0001522700000000, 0.0006200600000000, -0.0012472000000000 ] - [ -0.0037511000000000, 0.0002843200000000, 0.0002186000000000 ] - [ -0.0264175900000000, 0.0010828500000000, 0.0022880700000000 ] - [ -0.0029602800000000, 0.0016238800000000, -0.0015942000000000 ] - [ -0.0028749800000000, -0.0007789900000000, -0.0001812300000000 ] - [ -0.0125848700000000, 0.0001138500000000, 0.0007147800000000 ] - [ -0.0016662900000000, 0.0003313600000000, 0.0002256600000000 ] - [ 0.0032312700000000, 0.0004650200000000, -0.0009748500000000 ] - [ 0.0007901700000000, -0.0003046200000000, -0.0001218600000000 ] - [ -0.0059474600000000, -0.0066176700000000, 0.0022829200000000 ] - [ -0.0003766300000000, 0.0000625000000000, -0.0000031400000000 ] - [ 0.0042882200000000, -0.0021404600000000, -0.0027018500000000 ] - [ 0.0045381700000000, -0.0017341000000000, 0.0034706300000000 ] - [ 0.0005034300000000, 0.0002206400000000, 0.0000945900000000 ] - [ 0.0000518200000000, 0.0003001100000000, 0.0012437600000000 ] - [ 0.0020980100000000, 0.0038296600000000, -0.0057170200000000 ] - [ 0.0006680300000000, 0.0050141300000000, 0.0133674600000000 ] - [ -0.0043943300000000, 0.0016250500000000, -0.0012373600000000 ] - [ -0.0006584500000000, -0.0001450100000000, -0.0002958700000000 ] - [ 0.0693159100000000, -0.0098897400000000, -0.0117565100000000 ] - [ 0.0019903000000000, 0.0000068100000000, -0.0000418200000000 ] - [ 0.0004666900000000, 0.0050449700000000, 0.0018130400000000 ] - [ 0.0006202600000000, -0.0005140400000000, -0.0011070700000000 ] - [ -0.0081254500000000, -0.0049675600000000, -0.0012966800000000 ] - [ -0.0018096400000000, 0.0005133700000000, -0.0002465900000000 ] - [ -0.0068059700000000, 0.0094815400000000, 0.0003762500000000 ] - [ -0.0006726600000000, 0.0004871200000000, -0.0002446700000000 ] - [ -0.0029868400000000, -0.0029546000000000, 0.0102615800000000 ] - [ -0.0031220300000000, -0.0023720700000000, -0.0132502400000000 ] - [ -0.0044238200000000, -0.0062680000000000, -0.0010913000000000 ] - [ -0.0003810600000000, -0.0007142200000000, 0.0007161900000000 ] - [ -0.0050605100000000, 0.0046105500000000, -0.0031285400000000 ] - [ -0.0002588500000000, 0.0004022700000000, 0.0004841700000000 ] - [ 0.0129700200000000, 0.0051204700000000, 0.0059387600000000 ] - [ 0.0052516000000000, 0.0017060800000000, -0.0008916400000000 ] - [ 0.0063485500000000, -0.0004894700000000, 0.0000535000000000 ] - [ 0.0018248000000000, -0.0000039600000000, 0.0001172400000000 ] - [ 0.0042143600000000, 0.0048957600000000, 0.0048281400000000 ] - [ 0.0024826700000000, 0.0013790200000000, -0.0018489500000000 ] - [ -0.0169897500000000, -0.0005747900000000, -0.0010357300000000 ] - [ -0.0044316600000000, 0.0003293300000000, -0.0002747300000000 ] - [ -0.0107480600000000, -0.0024666500000000, -0.0000418500000000 ] - [ -0.0010908500000000, -0.0026284800000000, 0.0018493300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007146300000000, 0.0007967600000000, 0.0014613900000000 ] - [ -0.0002897200000000, -0.0003133000000000, -0.0025073300000000 ] - [ -0.0022592400000000, 0.0022592400000000, -0.0031781600000000 ] - [ 0.0039142600000000, -0.0039142600000000, 0.0042863900000000 ] - [ -0.0007967600000000, -0.0007146300000000, 0.0014613900000000 ] - [ 0.0003133000000000, 0.0002897200000000, -0.0025073300000000 ] - [ 0.0002567900000000, -0.0002567900000000, -0.0076163300000000 ] - [ -0.0023926100000000, 0.0023926100000000, 0.0883188600000000 ] - [ 0.0001852300000000, -0.0015153500000000, 0.0010526900000000 ] - [ -0.0000053900000000, 0.0014303700000000, -0.0006539800000000 ] - [ 0.0029615500000000, -0.0009247100000000, -0.0052791100000000 ] - [ -0.0015856400000000, 0.0005890700000000, 0.0041611500000000 ] - [ 0.0009247100000000, -0.0029615500000000, -0.0052791100000000 ] - [ -0.0005890700000000, 0.0015856400000000, 0.0041611500000000 ] - [ -0.0021639600000000, -0.0007753600000000, -0.0044438200000000 ] - [ 0.0008890500000000, -0.0003890800000000, 0.0038499100000000 ] - [ 0.0035341900000000, 0.0088077000000000, 0.0130819400000000 ] - [ -0.0035789800000000, -0.0110109500000000, 0.0146785400000000 ] - [ 0.0015153500000000, -0.0001852300000000, 0.0010526900000000 ] - [ -0.0014303700000000, 0.0000053900000000, -0.0006539800000000 ] - [ 0.0056106400000000, -0.0056106400000000, 0.0107095500000000 ] - [ -0.0095237300000000, 0.0095237300000000, 0.0202715800000000 ] - [ -0.0008550900000000, 0.0008550900000000, -0.0042165200000000 ] - [ 0.0004697300000000, -0.0004697300000000, 0.0030447300000000 ] - [ 0.0109645200000000, -0.0109645200000000, -0.1936056100000000 ] - [ 0.0000827100000000, -0.0000827100000000, 0.0066386700000000 ] - [ -0.0018376700000000, 0.0012768200000000, 0.0019969600000000 ] - [ 0.0010828700000000, 0.0002150300000000, 0.0002124800000000 ] - [ -0.0012768200000000, 0.0018376700000000, 0.0019969600000000 ] - [ -0.0002150300000000, -0.0010828700000000, 0.0002124800000000 ] - [ 0.0003331700000000, -0.0003331700000000, -0.0056658300000000 ] - [ -0.0002732200000000, 0.0002732200000000, 0.0046228300000000 ] - [ -0.0088077000000000, -0.0035341900000000, 0.0130819400000000 ] - [ 0.0110109500000000, 0.0035789800000000, 0.0146785400000000 ] - [ 0.0007753600000000, 0.0021639600000000, -0.0044438200000000 ] - [ 0.0003890800000000, -0.0008890500000000, 0.0038499100000000 ] - [ 0.0037739700000000, 0.0100317600000000, 0.0070664200000000 ] - [ -0.0019028900000000, -0.0037185300000000, -0.0063061100000000 ] - [ -0.0100317600000000, -0.0037739700000000, 0.0070664200000000 ] - [ 0.0037185300000000, 0.0019028900000000, -0.0063061100000000 ] - [ 0.0005528100000000, -0.0005528100000000, 0.0040603700000000 ] - [ 0.0007278200000000, -0.0007278200000000, -0.0033816800000000 ] - [ -0.0048181500000000, -0.0028866600000000, 0.0139822900000000 ] - [ 0.0050593900000000, 0.0018694200000000, -0.0087538500000000 ] - [ 0.0028866600000000, 0.0048181500000000, 0.0139822900000000 ] - [ -0.0018694200000000, -0.0050593900000000, -0.0087538500000000 ] - [ -0.0018916200000000, 0.0018916200000000, 0.0166619700000000 ] - [ -0.0042524400000000, 0.0042524400000000, -0.0081499500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006906400000000, -0.0007876100000000, -0.0014677500000000 ] - [ 0.0003026800000000, 0.0003208100000000, 0.0025637300000000 ] - [ 0.0022381100000000, -0.0022381100000000, 0.0031685300000000 ] - [ -0.0039369600000000, 0.0039369600000000, -0.0043711200000000 ] - [ 0.0007876100000000, 0.0006906400000000, -0.0014677500000000 ] - [ -0.0003208100000000, -0.0003026800000000, 0.0025637300000000 ] - [ -0.0002398500000000, 0.0002398500000000, 0.0075954400000000 ] - [ 0.0026445500000000, -0.0026445500000000, -0.0957112100000000 ] - [ -0.0000440500000000, 0.0015824000000000, -0.0009832400000000 ] - [ 0.0001747900000000, -0.0013636000000000, 0.0007794400000000 ] - [ -0.0028673100000000, 0.0007522500000000, 0.0052074400000000 ] - [ 0.0016376300000000, -0.0007255800000000, -0.0042499000000000 ] - [ -0.0007522500000000, 0.0028673100000000, 0.0052074400000000 ] - [ 0.0007255800000000, -0.0016376300000000, -0.0042499000000000 ] - [ 0.0019653000000000, 0.0008256200000000, 0.0043748200000000 ] - [ -0.0010244400000000, 0.0004615400000000, -0.0039509800000000 ] - [ -0.0034230500000000, -0.0085374300000000, -0.0128709900000000 ] - [ 0.0037172200000000, 0.0113302600000000, -0.0147561600000000 ] - [ -0.0015824000000000, 0.0000440500000000, -0.0009832400000000 ] - [ 0.0013636000000000, -0.0001747900000000, 0.0007794400000000 ] - [ -0.0055348200000000, 0.0055348200000000, -0.0106244900000000 ] - [ 0.0096340300000000, -0.0096340300000000, -0.0204888200000000 ] - [ 0.0008509700000000, -0.0008509700000000, 0.0042514400000000 ] - [ -0.0004730700000000, 0.0004730700000000, -0.0030334100000000 ] - [ -0.0111470000000000, 0.0111470000000000, 0.2008352900000000 ] - [ -0.0000584300000000, 0.0000584300000000, -0.0067005100000000 ] - [ 0.0018279000000000, -0.0013128800000000, -0.0019792800000000 ] - [ -0.0011129600000000, -0.0002376100000000, -0.0001528000000000 ] - [ 0.0013128800000000, -0.0018279000000000, -0.0019792800000000 ] - [ 0.0002376100000000, 0.0011129600000000, -0.0001528000000000 ] - [ -0.0004095800000000, 0.0004095800000000, 0.0056377800000000 ] - [ 0.0002604100000000, -0.0002604100000000, -0.0046749500000000 ] - [ 0.0085374300000000, 0.0034230500000000, -0.0128709900000000 ] - [ -0.0113302600000000, -0.0037172200000000, -0.0147561600000000 ] - [ -0.0008256200000000, -0.0019653000000000, 0.0043748200000000 ] - [ -0.0004615400000000, 0.0010244400000000, -0.0039509800000000 ] - [ -0.0037967500000000, -0.0100518200000000, -0.0071887900000000 ] - [ 0.0018883200000000, 0.0037108700000000, 0.0063468000000000 ] - [ 0.0100518200000000, 0.0037967500000000, -0.0071887900000000 ] - [ -0.0037108700000000, -0.0018883200000000, 0.0063468000000000 ] - [ -0.0004722900000000, 0.0004722900000000, -0.0040863900000000 ] - [ -0.0006549300000000, 0.0006549300000000, 0.0033348800000000 ] - [ 0.0050186500000000, 0.0028153600000000, -0.0138155700000000 ] - [ -0.0051634700000000, -0.0019504200000000, 0.0088130200000000 ] - [ -0.0028153600000000, -0.0050186500000000, -0.0138155700000000 ] - [ 0.0019504200000000, 0.0051634700000000, 0.0088130200000000 ] - [ 0.0015179900000000, -0.0015179900000000, -0.0165987100000000 ] - [ 0.0042032100000000, -0.0042032100000000, 0.0081266600000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0317373200000000, -0.0091122500000000, 0.0021278800000000 ] - [ 0.0003299500000000, 0.0003883100000000, 0.0010589900000000 ] - [ -0.0005670400000000, 0.0000152400000000, -0.0002942900000000 ] - [ 0.0004472400000000, 0.0134193200000000, 0.0002451600000000 ] - [ 0.0314900700000000, -0.0089248300000000, -0.0019472300000000 ] - [ 0.0003312300000000, 0.0003837000000000, -0.0010514500000000 ] - [ -0.0005537700000000, 0.0000049600000000, 0.0002636900000000 ] - [ 0.0005432500000000, 0.0134482400000000, -0.0002873700000000 ] - [ -0.0012011100000000, 0.0002132600000000, -0.0015652600000000 ] - [ -0.0026602600000000, -0.0000618000000000, 0.0005045200000000 ] - [ -0.0075917000000000, 0.0048413200000000, -0.0011502000000000 ] - [ -0.0008951600000000, 0.0005814000000000, -0.0000446700000000 ] - [ 0.1139190900000000, -0.0440923800000000, -0.0787216800000000 ] - [ 0.0012140300000000, 0.0004241100000000, -0.0009545600000000 ] - [ 0.1175518200000000, -0.0466025800000000, 0.0831515100000000 ] - [ 0.0011387600000000, 0.0004652100000000, 0.0009040300000000 ] - [ 0.0028132900000000, -0.0005895300000000, 0.0004291700000000 ] - [ 0.0430766200000000, 0.0463185300000000, 0.0387502100000000 ] - [ 0.0027770300000000, -0.0006895300000000, -0.0003601300000000 ] - [ 0.0426064600000000, 0.0468102000000000, -0.0391818500000000 ] - [ 0.0052117200000000, 0.0021026200000000, -0.0000017600000000 ] - [ 0.0042148300000000, -0.0094617400000000, -0.0000122500000000 ] - [ -0.0179838400000000, -0.0012357900000000, -0.0000495700000000 ] - [ -0.0023590800000000, -0.0004274900000000, 0.0000250200000000 ] - [ 0.0051038700000000, -0.0050932300000000, 0.0037656300000000 ] - [ 0.0002677900000000, -0.0017280300000000, -0.0019210400000000 ] - [ -0.0052960300000000, 0.0003907200000000, 0.0037513200000000 ] - [ -0.0129512200000000, 0.0045224700000000, -0.0099652000000000 ] - [ -0.0052382600000000, 0.0004202300000000, -0.0036801700000000 ] - [ -0.0130185400000000, 0.0046486700000000, 0.0101207700000000 ] - [ 0.0051197900000000, -0.0050731000000000, -0.0038065200000000 ] - [ 0.0002506600000000, -0.0016899700000000, 0.0018646600000000 ] - [ -0.0013552600000000, 0.0001481100000000, 0.0016701300000000 ] - [ -0.0028869400000000, -0.0001551200000000, -0.0003771800000000 ] - [ -0.0077038300000000, 0.0050159000000000, 0.0009716400000000 ] - [ -0.0009708300000000, 0.0007143400000000, -0.0000288800000000 ] - [ -0.3629575700000000, 0.0000410400000000, -0.0041694300000000 ] - [ -0.0031399500000000, -0.0000018500000000, -0.0000034500000000 ] - [ 0.0070945700000000, -0.0064717200000000, 0.0000126000000000 ] - [ 0.0032299600000000, -0.0003771700000000, -0.0000085900000000 ] - [ 0.0143424800000000, 0.0092209400000000, 0.0115657600000000 ] - [ 0.0153605100000000, 0.0059413400000000, -0.0096933300000000 ] - [ -0.0060522100000000, -0.0146373200000000, 0.0118359900000000 ] - [ -0.0093382700000000, -0.0023443800000000, -0.0021411100000000 ] - [ -0.0059872000000000, -0.0146389600000000, -0.0118348700000000 ] - [ -0.0091537800000000, -0.0022599100000000, 0.0021819500000000 ] - [ 0.0142853900000000, 0.0092755000000000, -0.0115078300000000 ] - [ 0.0154041100000000, 0.0059130000000000, 0.0095592400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0114608500000000, -0.0041893300000000, -0.0187922300000000 ] - [ -0.0005676000000000, 0.0008947700000000, 0.0059872700000000 ] - [ 0.0009105000000000, 0.0005813900000000, 0.0059523900000000 ] - [ -0.0042117100000000, -0.0115477800000000, -0.0188664700000000 ] - [ -0.0114608500000000, 0.0041893300000000, -0.0187922300000000 ] - [ 0.0005676000000000, -0.0008947700000000, 0.0059872700000000 ] - [ -0.0009105000000000, -0.0005813900000000, 0.0059523900000000 ] - [ 0.0042117100000000, 0.0115477800000000, -0.0188664700000000 ] - [ -0.0009250300000000, -0.0008863700000000, -0.0046963300000000 ] - [ 0.0046689800000000, 0.0052494600000000, 0.0051512500000000 ] - [ -0.0051690900000000, 0.0044522900000000, 0.0049960800000000 ] - [ 0.0009596800000000, -0.0011496700000000, -0.0048713400000000 ] - [ -0.0842480500000000, 0.0385083500000000, 0.0939401400000000 ] - [ -0.0006383000000000, 0.0002729500000000, -0.0083625800000000 ] - [ 0.0842480500000000, -0.0385083500000000, 0.0939401400000000 ] - [ 0.0006383000000000, -0.0002729500000000, -0.0083625800000000 ] - [ 0.0003416700000000, 0.0008319800000000, -0.0082729900000000 ] - [ 0.0368503700000000, 0.0809291100000000, 0.0923481400000000 ] - [ -0.0003416700000000, -0.0008319800000000, -0.0082729900000000 ] - [ -0.0368503700000000, -0.0809291100000000, 0.0923481400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061182500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047314200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047535300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061150400000000 ] - [ 0.0031628900000000, 0.0058862800000000, 0.0071294700000000 ] - [ -0.0004800800000000, -0.0008799900000000, -0.0063602200000000 ] - [ 0.0008682100000000, -0.0005043200000000, -0.0062911200000000 ] - [ -0.0058688200000000, 0.0031305700000000, 0.0071255200000000 ] - [ -0.0008682100000000, 0.0005043200000000, -0.0062911200000000 ] - [ 0.0058688200000000, -0.0031305700000000, 0.0071255200000000 ] - [ -0.0031628900000000, -0.0058862800000000, 0.0071294700000000 ] - [ 0.0004800800000000, 0.0008799900000000, -0.0063602200000000 ] - [ 0.0009250300000000, 0.0008863700000000, -0.0046963300000000 ] - [ -0.0046689800000000, -0.0052494600000000, 0.0051512500000000 ] - [ 0.0051690900000000, -0.0044522900000000, 0.0049960800000000 ] - [ -0.0009596800000000, 0.0011496700000000, -0.0048713400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3898556000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0173222500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0163502900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088166300000000 ] - [ 0.0100908400000000, 0.0083878700000000, 0.0107075600000000 ] - [ -0.0143719800000000, -0.0030779100000000, 0.0118958100000000 ] - [ 0.0030654400000000, -0.0144776200000000, 0.0119003500000000 ] - [ -0.0084787300000000, 0.0099111200000000, 0.0107869700000000 ] - [ -0.0030654400000000, 0.0144776200000000, 0.0119003500000000 ] - [ 0.0084787300000000, -0.0099111200000000, 0.0107869700000000 ] - [ -0.0100908400000000, -0.0083878700000000, 0.0107075600000000 ] - [ 0.0143719800000000, 0.0030779100000000, 0.0118958100000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0145533000000000, -0.0046194200000000, -0.0018263400000000 ] - [ -0.0034134200000000, -0.0003007300000000, 0.0014955000000000 ] - [ -0.0014915300000000, -0.0139024200000000, -0.0099531700000000 ] - [ -0.0003338100000000, -0.0019951400000000, 0.0115227000000000 ] - [ 0.0134826900000000, -0.0015908800000000, -0.0121100400000000 ] - [ 0.0033643300000000, -0.0010091800000000, 0.0155105900000000 ] - [ 0.0029901500000000, 0.0002194200000000, -0.0009053500000000 ] - [ 0.0032975000000000, 0.0003148200000000, -0.0003365000000000 ] - [ 0.0123936200000000, 0.0042717400000000, 0.0021588700000000 ] - [ 0.0051520700000000, 0.0000833900000000, 0.0000235700000000 ] - [ 0.0074473700000000, 0.0010548000000000, -0.0001997900000000 ] - [ 0.0015395600000000, 0.0007284300000000, 0.0004240100000000 ] - [ -0.0108305900000000, 0.0006299800000000, 0.0002620700000000 ] - [ -0.0069711800000000, -0.0000263300000000, 0.0002496600000000 ] - [ 0.0054751000000000, -0.0059865900000000, -0.0058212300000000 ] - [ 0.0019556500000000, -0.0039356400000000, 0.0030945200000000 ] - [ -0.0075656600000000, -0.0028496900000000, -0.0001041600000000 ] - [ -0.0033711200000000, -0.0005007900000000, -0.0011058100000000 ] - [ 0.0173664400000000, -0.0001923400000000, -0.0073004200000000 ] - [ -0.0013264700000000, -0.0005812300000000, -0.0035449000000000 ] - [ -0.0032000000000000, 0.0038620900000000, 0.0007938700000000 ] - [ -0.0024493300000000, 0.0012259600000000, -0.0028702700000000 ] - [ 0.0204600700000000, -0.0068103200000000, -0.0127391600000000 ] - [ 0.0021324600000000, 0.0017969200000000, -0.0045160900000000 ] - [ -0.0063234000000000, 0.0004375900000000, 0.0004857800000000 ] - [ -0.0017786100000000, -0.0000440500000000, 0.0006469000000000 ] - [ -0.0032136800000000, -0.0005774400000000, -0.0046843100000000 ] - [ -0.0025046300000000, 0.0003099900000000, 0.0051494600000000 ] - [ 0.0170520100000000, 0.0048397100000000, -0.0027918500000000 ] - [ 0.0044628400000000, 0.0014243200000000, 0.0019362000000000 ] - [ 0.0101529100000000, 0.0030076400000000, 0.0014891800000000 ] - [ 0.0010202900000000, 0.0026667100000000, 0.0041846000000000 ] - [ -0.0003303600000000, -0.0007646900000000, -0.0021656400000000 ] - [ -0.0017153600000000, -0.0028117400000000, 0.0031606700000000 ] - [ 0.0004988900000000, -0.0072408700000000, 0.0060075100000000 ] - [ 0.0012378400000000, -0.0023513700000000, -0.0030640600000000 ] - [ 0.0143457500000000, 0.0022473700000000, 0.0099605500000000 ] - [ 0.0153483800000000, 0.0145843600000000, -0.0143384300000000 ] - [ -0.0092621900000000, 0.0092661100000000, -0.0084418000000000 ] - [ -0.0061078800000000, 0.0059342000000000, 0.0030433800000000 ] - [ -0.1299064200000000, 0.0288445200000000, 0.0331082600000000 ] - [ -0.0063038700000000, 0.0009961300000000, -0.0013822200000000 ] - [ -0.0033260400000000, -0.0033770900000000, -0.0041976900000000 ] - [ -0.0013966200000000, -0.0002810500000000, -0.0006656600000000 ] - [ 0.0369646100000000, 0.0035058300000000, 0.0003815100000000 ] - [ 0.0055286300000000, 0.0002922400000000, -0.0008339600000000 ] - [ 0.0219099000000000, -0.0297369600000000, 0.0023553300000000 ] - [ 0.0020964200000000, -0.0010583100000000, -0.0015458300000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0145508500000000, 0.0046601500000000, 0.0019222700000000 ] - [ 0.0034072100000000, 0.0002805500000000, -0.0015366900000000 ] - [ 0.0016214900000000, 0.0140410600000000, 0.0099667800000000 ] - [ 0.0003325000000000, 0.0020089800000000, -0.0116032700000000 ] - [ -0.0134811600000000, 0.0015585000000000, 0.0120284600000000 ] - [ -0.0033532100000000, 0.0010203600000000, -0.0152920000000000 ] - [ -0.0030095800000000, -0.0002334000000000, 0.0008579800000000 ] - [ -0.0033005400000000, -0.0003094700000000, 0.0002676600000000 ] - [ -0.0123305200000000, -0.0041925400000000, -0.0020206600000000 ] - [ -0.0050347400000000, -0.0000509700000000, 0.0000891800000000 ] - [ -0.0073974000000000, -0.0011982500000000, 0.0000801400000000 ] - [ -0.0014904700000000, -0.0008396300000000, -0.0004681500000000 ] - [ 0.0109778000000000, -0.0006370400000000, -0.0003021800000000 ] - [ 0.0070926600000000, -0.0000219300000000, -0.0003665000000000 ] - [ -0.0058431200000000, 0.0058444200000000, 0.0055699200000000 ] - [ -0.0021067200000000, 0.0040085500000000, -0.0032021400000000 ] - [ 0.0076025100000000, 0.0030209900000000, 0.0001839000000000 ] - [ 0.0033940400000000, 0.0006456900000000, 0.0012141500000000 ] - [ -0.0187041300000000, 0.0001076000000000, 0.0083141800000000 ] - [ 0.0012676400000000, 0.0004651500000000, 0.0036616100000000 ] - [ 0.0031598100000000, -0.0039081100000000, -0.0008197800000000 ] - [ 0.0024447000000000, -0.0012299700000000, 0.0028476500000000 ] - [ -0.0199862400000000, 0.0063002300000000, 0.0120870300000000 ] - [ -0.0020949600000000, -0.0017705200000000, 0.0045068900000000 ] - [ 0.0063097300000000, -0.0004553200000000, -0.0005081100000000 ] - [ 0.0018054400000000, 0.0000253500000000, -0.0007103300000000 ] - [ 0.0042598600000000, 0.0005374600000000, 0.0051181500000000 ] - [ 0.0024925500000000, -0.0003135700000000, -0.0050991200000000 ] - [ -0.0169814800000000, -0.0049912400000000, 0.0028917300000000 ] - [ -0.0044528800000000, -0.0013992500000000, -0.0019050200000000 ] - [ -0.0107726000000000, -0.0024746100000000, -0.0019054600000000 ] - [ -0.0010642100000000, -0.0026729600000000, -0.0042445900000000 ] - [ 0.0002806100000000, 0.0007242300000000, 0.0022338200000000 ] - [ 0.0015890700000000, 0.0027631600000000, -0.0030595000000000 ] - [ -0.0001602900000000, 0.0074755100000000, -0.0062565800000000 ] - [ -0.0012275200000000, 0.0024147600000000, 0.0029850400000000 ] - [ -0.0142930200000000, -0.0023577200000000, -0.0100514700000000 ] - [ -0.0154202400000000, -0.0146925400000000, 0.0145165800000000 ] - [ 0.0092361000000000, -0.0092317200000000, 0.0084356800000000 ] - [ 0.0059285000000000, -0.0059058500000000, -0.0031004500000000 ] - [ 0.1301031200000000, -0.0285922900000000, -0.0332143000000000 ] - [ 0.0063770100000000, -0.0010675900000000, 0.0013574300000000 ] - [ 0.0033921000000000, 0.0033390800000000, 0.0042679900000000 ] - [ 0.0013565600000000, 0.0002245900000000, 0.0006905400000000 ] - [ -0.0368845700000000, -0.0032297400000000, -0.0004058300000000 ] - [ -0.0054748400000000, -0.0002181800000000, 0.0008659000000000 ] - [ -0.0219334300000000, 0.0294195500000000, -0.0024224300000000 ] - [ -0.0021840000000000, 0.0011084800000000, 0.0015339000000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014042300000000, 0.0142596200000000, 0.0113622700000000 ] - [ 0.0003729000000000, -0.0064973800000000, 0.0073876200000000 ] - [ -0.0115868000000000, 0.0115868000000000, 0.0112613900000000 ] - [ 0.0049549900000000, -0.0049549900000000, 0.0086120900000000 ] - [ -0.0142596200000000, -0.0014042300000000, 0.0113622700000000 ] - [ 0.0064973800000000, -0.0003729000000000, 0.0073876200000000 ] - [ 0.0002194400000000, -0.0002194400000000, 0.0023342200000000 ] - [ -0.0002359300000000, 0.0002359300000000, 0.0000032000000000 ] - [ -0.0005614800000000, 0.0064032200000000, 0.0132816200000000 ] - [ -0.0006578300000000, 0.0018918400000000, -0.0061352400000000 ] - [ -0.0007025100000000, -0.0016997200000000, 0.0033923200000000 ] - [ -0.0004755400000000, -0.0012991300000000, -0.0056287200000000 ] - [ 0.0016997200000000, 0.0007025100000000, 0.0033923200000000 ] - [ 0.0012991300000000, 0.0004755400000000, -0.0056287200000000 ] - [ -0.0064358100000000, -0.0083916500000000, 0.0029215600000000 ] - [ 0.0006328400000000, 0.0031201900000000, -0.0057512800000000 ] - [ 0.0025464700000000, 0.0043926500000000, 0.0024174800000000 ] - [ -0.0020134600000000, -0.0013496900000000, -0.0041379000000000 ] - [ -0.0064032200000000, 0.0005614800000000, 0.0132816200000000 ] - [ -0.0018918400000000, 0.0006578300000000, -0.0061352400000000 ] - [ 0.0028668700000000, -0.0028668700000000, 0.0041839300000000 ] - [ -0.0009394200000000, 0.0009394200000000, -0.0043502600000000 ] - [ -0.0112237800000000, 0.0112237800000000, 0.0301920900000000 ] - [ -0.0025982800000000, 0.0025982800000000, -0.0097509800000000 ] - [ -0.0000721600000000, 0.0000721600000000, 0.0040515300000000 ] - [ -0.0001258600000000, 0.0001258600000000, -0.0033636000000000 ] - [ -0.0044588300000000, 0.0010805700000000, 0.0140066800000000 ] - [ 0.0018375800000000, 0.0002679600000000, -0.0087675000000000 ] - [ -0.0010805700000000, 0.0044588300000000, 0.0140066800000000 ] - [ -0.0002679600000000, -0.0018375800000000, -0.0087675000000000 ] - [ -0.0003690900000000, 0.0003690900000000, 0.0165120800000000 ] - [ 0.0018774100000000, -0.0018774100000000, -0.0081423200000000 ] - [ -0.0043926500000000, -0.0025464700000000, 0.0024174800000000 ] - [ 0.0013496900000000, 0.0020134600000000, -0.0041379000000000 ] - [ 0.0083916500000000, 0.0064358100000000, 0.0029215600000000 ] - [ -0.0031201900000000, -0.0006328400000000, -0.0057512800000000 ] - [ 0.0114957200000000, 0.0021312800000000, 0.0107546300000000 ] - [ -0.0096758400000000, -0.0118344600000000, 0.0118764600000000 ] - [ -0.0021312800000000, -0.0114957200000000, 0.0107546300000000 ] - [ 0.0118344600000000, 0.0096758400000000, 0.0118764600000000 ] - [ 0.0331323400000000, -0.0331323400000000, -0.1284377400000000 ] - [ -0.0013424600000000, 0.0013424600000000, 0.0176289200000000 ] - [ -0.0042474500000000, 0.0003553900000000, -0.0208930100000000 ] - [ -0.0007180100000000, -0.0008822100000000, 0.0099576000000000 ] - [ -0.0003553900000000, 0.0042474500000000, -0.0208930100000000 ] - [ 0.0008822100000000, 0.0007180100000000, 0.0099576000000000 ] - [ -0.0024759900000000, 0.0024759900000000, -0.0239848900000000 ] - [ 0.0015241900000000, -0.0015241900000000, 0.0111611700000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0014001100000000, -0.0143979800000000, -0.0113636500000000 ] - [ -0.0003746900000000, 0.0063839800000000, -0.0073720100000000 ] - [ 0.0114659300000000, -0.0114659300000000, -0.0112672400000000 ] - [ -0.0050327200000000, 0.0050327200000000, -0.0086437000000000 ] - [ 0.0143979800000000, 0.0014001100000000, -0.0113636500000000 ] - [ -0.0063839800000000, 0.0003746900000000, -0.0073720100000000 ] - [ -0.0002084300000000, 0.0002084300000000, -0.0023916700000000 ] - [ 0.0002457000000000, -0.0002457000000000, -0.0000131900000000 ] - [ 0.0007057000000000, -0.0057226500000000, -0.0127874600000000 ] - [ 0.0008536300000000, -0.0018601000000000, 0.0062233400000000 ] - [ 0.0007818800000000, 0.0015176100000000, -0.0035142100000000 ] - [ 0.0005566500000000, 0.0011252000000000, 0.0055890000000000 ] - [ -0.0015176100000000, -0.0007818800000000, -0.0035142100000000 ] - [ -0.0011252000000000, -0.0005566500000000, 0.0055890000000000 ] - [ 0.0062080300000000, 0.0083678100000000, -0.0032062500000000 ] - [ -0.0008024600000000, -0.0030291200000000, 0.0056830900000000 ] - [ -0.0024689800000000, -0.0042014200000000, -0.0023106500000000 ] - [ 0.0020905600000000, 0.0015584900000000, 0.0042164600000000 ] - [ 0.0057226500000000, -0.0007057000000000, -0.0127874600000000 ] - [ 0.0018601000000000, -0.0008536300000000, 0.0062233400000000 ] - [ -0.0028722000000000, 0.0028722000000000, -0.0041747500000000 ] - [ 0.0009484200000000, -0.0009484200000000, 0.0043259100000000 ] - [ 0.0120810300000000, -0.0120810300000000, -0.0311441500000000 ] - [ 0.0025369200000000, -0.0025369200000000, 0.0096925300000000 ] - [ 0.0000728700000000, -0.0000728700000000, -0.0040788100000000 ] - [ 0.0001407500000000, -0.0001407500000000, 0.0033589500000000 ] - [ 0.0047134400000000, -0.0011169900000000, -0.0138071100000000 ] - [ -0.0018707100000000, -0.0002784700000000, 0.0087750400000000 ] - [ 0.0011169900000000, -0.0047134400000000, -0.0138071100000000 ] - [ 0.0002784700000000, 0.0018707100000000, 0.0087750400000000 ] - [ 0.0000753000000000, -0.0000753000000000, -0.0167408300000000 ] - [ -0.0018708400000000, 0.0018708400000000, 0.0081418900000000 ] - [ 0.0042014200000000, 0.0024689800000000, -0.0023106500000000 ] - [ -0.0015584900000000, -0.0020905600000000, 0.0042164600000000 ] - [ -0.0083678100000000, -0.0062080300000000, -0.0032062500000000 ] - [ 0.0030291200000000, 0.0008024600000000, 0.0056830900000000 ] - [ -0.0115722300000000, -0.0021896000000000, -0.0107340500000000 ] - [ 0.0095790900000000, 0.0118357200000000, -0.0119138300000000 ] - [ 0.0021896000000000, 0.0115722300000000, -0.0107340500000000 ] - [ -0.0118357200000000, -0.0095790900000000, -0.0119138300000000 ] - [ -0.0331871500000000, 0.0331871500000000, 0.1287957900000000 ] - [ 0.0014039700000000, -0.0014039700000000, -0.0176707100000000 ] - [ 0.0042053500000000, -0.0004346100000000, 0.0209582500000000 ] - [ 0.0006376000000000, 0.0008114800000000, -0.0099319600000000 ] - [ 0.0004346100000000, -0.0042053500000000, 0.0209582500000000 ] - [ -0.0008114800000000, -0.0006376000000000, -0.0099319600000000 ] - [ 0.0022967900000000, -0.0022967900000000, 0.0239832100000000 ] - [ -0.0015697700000000, 0.0015697700000000, -0.0111812400000000 ]