# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4fe4eb49-3a4d-42ee-b8c2-dff44be008b9/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 Ho2Be2SiO7 / P-42_1m (113) / materials id 7013](https://mdr.nims.go.jp/datasets/c3666617-7547-4250-8a2d-dfecf7e3aaf4) ## 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: - [ 7.239779370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.239779370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.723939430000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.637682320000000, 0.137682320000000, 0.957924150000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.862317680000000, 0.637682320000000, 0.042075850000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.362317680000000, 0.862317680000000, 0.957924150000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.137682320000000, 0.362317680000000, 0.042075850000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.358516400000000, 0.858516400000000, 0.293276060000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.141483600000000, 0.358516400000000, 0.706723940000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.641483600000000, 0.141483600000000, 0.293276060000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.858516400000000, 0.641483600000000, 0.706723940000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.184484750000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.815515250000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.837202660000000, 0.082307180000000, 0.795689630000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.082307180000000, 0.162797340000000, 0.204310370000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.917692820000000, 0.837202660000000, 0.204310370000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.162797340000000, 0.917692820000000, 0.795689630000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.662797340000000, 0.582307180000000, 0.204310370000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.337202660000000, 0.417692820000000, 0.204310370000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.582307180000000, 0.337202660000000, 0.795689630000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.417692820000000, 0.662797340000000, 0.795689630000000 ] mass: 15.999400 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Ho # 21 coordinates: [ 0.658267200000000, 0.841732800000000, 0.492250280000000 ] mass: 164.930320 - symbol: Ho # 22 coordinates: [ 0.841732800000000, 0.341732800000000, 0.507749720000000 ] mass: 164.930320 - symbol: Ho # 23 coordinates: [ 0.158267200000000, 0.658267200000000, 0.507749720000000 ] mass: 164.930320 - symbol: Ho # 24 coordinates: [ 0.341732800000000, 0.158267200000000, 0.492250280000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.138125756172042, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.138125756172042, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.211687726910588 ] # c*unit_cell: lattice: - [ 7.239779370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.239779370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.723939430000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.637682320000000, 0.137682320000000, 0.957924150000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.862317680000000, 0.637682320000000, 0.042075850000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.362317680000000, 0.862317680000000, 0.957924150000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.137682320000000, 0.362317680000000, 0.042075850000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.358516400000000, 0.858516400000000, 0.293276060000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.141483600000000, 0.358516400000000, 0.706723940000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.641483600000000, 0.141483600000000, 0.293276060000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.858516400000000, 0.641483600000000, 0.706723940000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.184484750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.815515250000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.837202660000000, 0.082307180000000, 0.795689630000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.082307180000000, 0.162797340000000, 0.204310370000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.917692820000000, 0.837202660000000, 0.204310370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.162797340000000, 0.917692820000000, 0.795689630000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.662797340000000, 0.582307180000000, 0.204310370000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.337202660000000, 0.417692820000000, 0.204310370000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.582307180000000, 0.337202660000000, 0.795689630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.417692820000000, 0.662797340000000, 0.795689630000000 ] mass: 15.999400 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Ho # 21 coordinates: [ 0.658267200000000, 0.841732800000000, 0.492250280000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 22 coordinates: [ 0.841732800000000, 0.341732800000000, 0.507749720000000 ] mass: 164.930320 reduced_to: 22 - symbol: Ho # 23 coordinates: [ 0.158267200000000, 0.658267200000000, 0.507749720000000 ] mass: 164.930320 reduced_to: 23 - symbol: Ho # 24 coordinates: [ 0.341732800000000, 0.158267200000000, 0.492250280000000 ] mass: 164.930320 reduced_to: 24supercell: lattice: - [ 7.239779370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.239779370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.447878859999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.637682320000000, 0.137682320000000, 0.478962075000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.637682320000000, 0.137682320000000, 0.978962075000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.862317680000000, 0.637682320000000, 0.021037925000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.862317680000000, 0.637682320000000, 0.521037925000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 5 coordinates: [ 0.362317680000000, 0.862317680000000, 0.478962075000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.362317680000000, 0.862317680000000, 0.978962075000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.137682320000000, 0.362317680000000, 0.021037925000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.137682320000000, 0.362317680000000, 0.521037925000000 ] mass: 9.012182 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.358516400000000, 0.858516400000000, 0.146638030000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.358516400000000, 0.858516400000000, 0.646638030000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.141483600000000, 0.358516400000000, 0.353361970000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.141483600000000, 0.358516400000000, 0.853361970000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.641483600000000, 0.141483600000000, 0.146638030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.641483600000000, 0.141483600000000, 0.646638030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.858516400000000, 0.641483600000000, 0.353361970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.858516400000000, 0.641483600000000, 0.853361970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.092242375000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.592242375000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.407757625000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.907757625000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.837202660000000, 0.082307180000000, 0.397844815000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.837202660000000, 0.082307180000000, 0.897844815000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.082307180000000, 0.162797340000000, 0.102155185000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.082307180000000, 0.162797340000000, 0.602155185000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.917692820000000, 0.837202660000000, 0.102155185000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.917692820000000, 0.837202660000000, 0.602155185000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.162797340000000, 0.917692820000000, 0.397844815000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.162797340000000, 0.917692820000000, 0.897844815000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.662797340000000, 0.582307180000000, 0.102155185000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.662797340000000, 0.582307180000000, 0.602155185000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.337202660000000, 0.417692820000000, 0.102155185000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.337202660000000, 0.417692820000000, 0.602155185000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.582307180000000, 0.337202660000000, 0.397844815000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.582307180000000, 0.337202660000000, 0.897844815000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.417692820000000, 0.662797340000000, 0.397844815000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.417692820000000, 0.662797340000000, 0.897844815000000 ] mass: 15.999400 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Ho # 41 coordinates: [ 0.658267200000000, 0.841732800000000, 0.246125140000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 42 coordinates: [ 0.658267200000000, 0.841732800000000, 0.746125140000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 43 coordinates: [ 0.841732800000000, 0.341732800000000, 0.253874860000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 44 coordinates: [ 0.841732800000000, 0.341732800000000, 0.753874860000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 45 coordinates: [ 0.158267200000000, 0.658267200000000, 0.253874860000000 ] mass: 164.930320 reduced_to: 45 - symbol: Ho # 46 coordinates: [ 0.158267200000000, 0.658267200000000, 0.753874860000000 ] mass: 164.930320 reduced_to: 45 - symbol: Ho # 47 coordinates: [ 0.341732800000000, 0.158267200000000, 0.246125140000000 ] mass: 164.930320 reduced_to: 47 - symbol: Ho # 48 coordinates: [ 0.341732800000000, 0.158267200000000, 0.746125140000000 ] mass: 164.930320 reduced_to: 47born_effective_charge:- # 1 (Be) - [ 1.637990670000000, -0.023501240000000, -0.012915390000000 ] - [ -0.023501240000000, 1.637990670000000, -0.012915390000000 ] - [ 0.116502280000000, 0.116502280000000, 2.032686330000000 ]- # 2 (Be) - [ 1.637990670000000, 0.023501240000000, -0.012915390000000 ] - [ 0.023501240000000, 1.637990670000000, 0.012915390000000 ] - [ 0.116502280000000, -0.116502280000000, 2.032686330000000 ]- # 3 (Be) - [ 1.637990670000000, -0.023501240000000, 0.012915390000000 ] - [ -0.023501240000000, 1.637990670000000, 0.012915390000000 ] - [ -0.116502280000000, -0.116502280000000, 2.032686330000000 ]- # 4 (Be) - [ 1.637990670000000, 0.023501240000000, 0.012915390000000 ] - [ 0.023501240000000, 1.637990670000000, -0.012915390000000 ] - [ -0.116502280000000, 0.116502280000000, 2.032686330000000 ]- # 5 (O) - [ -2.162979410000000, -0.257094720000000, -0.010576570000000 ] - [ -0.257094720000000, -2.162979410000000, -0.010576580000000 ] - [ -0.010885860000000, -0.010885850000000, -2.200256000000000 ]- # 6 (O) - [ -2.162979410000000, 0.257094720000000, -0.010576580000000 ] - [ 0.257094720000000, -2.162979410000000, 0.010576570000000 ] - [ -0.010885850000000, 0.010885860000000, -2.200256000000000 ]- # 7 (O) - [ -2.162979410000000, -0.257094720000000, 0.010576570000000 ] - [ -0.257094720000000, -2.162979410000000, 0.010576580000000 ] - [ 0.010885860000000, 0.010885850000000, -2.200256000000000 ]- # 8 (O) - [ -2.162979410000000, 0.257094720000000, 0.010576580000000 ] - [ 0.257094720000000, -2.162979410000000, -0.010576570000000 ] - [ 0.010885850000000, -0.010885860000000, -2.200256000000000 ]- # 9 (O) - [ -2.040158440000000, 0.019937820000000, 0.000000000000000 ] - [ 0.019937820000000, -2.040158440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.169327850000000 ]- # 10 (O) - [ -2.040158440000000, -0.019937820000000, 0.000000000000000 ] - [ -0.019937820000000, -2.040158440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.169327850000000 ]- # 11 (O) - [ -2.088591010000000, 0.107836540000000, -0.215460860000000 ] - [ 0.191019770000000, -1.926681220000000, 0.308541850000000 ] - [ -0.282680640000000, 0.264268120000000, -1.917292650000000 ]- # 12 (O) - [ -1.926681220000000, -0.191019770000000, -0.308541850000000 ] - [ -0.107836540000000, -2.088591010000000, -0.215460860000000 ] - [ -0.264268120000000, -0.282680640000000, -1.917292650000000 ]- # 13 (O) - [ -1.926681220000000, -0.191019770000000, 0.308541850000000 ] - [ -0.107836540000000, -2.088591010000000, 0.215460860000000 ] - [ 0.264268120000000, 0.282680640000000, -1.917292650000000 ]- # 14 (O) - [ -2.088591010000000, 0.107836540000000, 0.215460860000000 ] - [ 0.191019770000000, -1.926681220000000, -0.308541850000000 ] - [ 0.282680640000000, -0.264268120000000, -1.917292650000000 ]- # 15 (O) - [ -2.088591010000000, -0.107836540000000, -0.215460860000000 ] - [ -0.191019770000000, -1.926681220000000, -0.308541850000000 ] - [ -0.282680640000000, -0.264268120000000, -1.917292650000000 ]- # 16 (O) - [ -2.088591010000000, -0.107836540000000, 0.215460860000000 ] - [ -0.191019770000000, -1.926681220000000, 0.308541850000000 ] - [ 0.282680640000000, 0.264268120000000, -1.917292650000000 ]- # 17 (O) - [ -1.926681220000000, 0.191019770000000, 0.308541850000000 ] - [ 0.107836540000000, -2.088591010000000, -0.215460860000000 ] - [ 0.264268120000000, -0.282680640000000, -1.917292650000000 ]- # 18 (O) - [ -1.926681220000000, 0.191019770000000, -0.308541850000000 ] - [ 0.107836540000000, -2.088591010000000, 0.215460860000000 ] - [ -0.264268120000000, 0.282680640000000, -1.917292650000000 ]- # 19 (Si) - [ 3.369109270000000, -0.098532680000000, 0.000000000000000 ] - [ 0.098532680000000, 3.369109270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.346716030000000 ]- # 20 (Si) - [ 3.369109270000000, 0.098532680000000, 0.000000000000000 ] - [ -0.098532680000000, 3.369109270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.346716030000000 ]- # 21 (Ho) - [ 3.875785560000000, -0.462035850000000, -0.092852400000000 ] - [ -0.462035840000000, 3.875785560000000, 0.092852400000000 ] - [ -0.203371580000000, 0.203371580000000, 3.413460870000000 ]- # 22 (Ho) - [ 3.875785560000000, 0.462035840000000, -0.092852400000000 ] - [ 0.462035850000000, 3.875785560000000, -0.092852400000000 ] - [ -0.203371580000000, -0.203371580000000, 3.413460870000000 ]- # 23 (Ho) - [ 3.875785560000000, 0.462035840000000, 0.092852400000000 ] - [ 0.462035850000000, 3.875785560000000, 0.092852400000000 ] - [ 0.203371580000000, 0.203371580000000, 3.413460870000000 ]- # 24 (Ho) - [ 3.875785560000000, -0.462035850000000, 0.092852400000000 ] - [ -0.462035840000000, 3.875785560000000, -0.092852400000000 ] - [ 0.203371580000000, -0.203371580000000, 3.413460870000000 ]dielectric_constant: - [ 3.700528130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.700528130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.533609220000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1587333900000000, -0.0287322600000000, -0.0193981500000000 ] - [ 0.0002335900000000, -0.0000061300000000, 0.0001906900000000 ] - [ -0.0006258500000000, 0.0000664800000000, 0.0001162900000000 ] - [ -0.0019574000000000, -0.0021508100000000, -0.0006040900000000 ] - [ 0.0112356000000000, 0.0085978000000000, -0.0017879800000000 ] - [ -0.0000672200000000, -0.0003906900000000, 0.0008221500000000 ] - [ 0.0007011600000000, -0.0000671700000000, 0.0002137200000000 ] - [ 0.0047739100000000, 0.0021604400000000, -0.0000303600000000 ] - [ -0.0009469500000000, -0.0012952900000000, -0.0023774500000000 ] - [ -0.0026786600000000, -0.0015678600000000, 0.0040928300000000 ] - [ -0.0050833200000000, -0.0013310500000000, 0.0007899200000000 ] - [ -0.0004978600000000, -0.0005462100000000, -0.0003187300000000 ] - [ 0.0039674900000000, 0.0004131300000000, -0.0001038100000000 ] - [ 0.0255745700000000, 0.0009874300000000, 0.0016038800000000 ] - [ 0.0019304500000000, 0.0016936400000000, 0.0007409100000000 ] - [ 0.0001101600000000, 0.0003667800000000, -0.0003521100000000 ] - [ -0.0011938300000000, -0.0006698300000000, 0.0009122700000000 ] - [ -0.0014663100000000, -0.0006477300000000, -0.0008233300000000 ] - [ 0.0558992200000000, 0.0366265800000000, 0.0186734800000000 ] - [ 0.0005343500000000, 0.0005693100000000, -0.0008633400000000 ] - [ 0.0319540900000000, -0.0032129300000000, -0.0060392100000000 ] - [ 0.0006045600000000, -0.0002284700000000, 0.0003008900000000 ] - [ -0.0021342800000000, -0.0003465300000000, 0.0003572900000000 ] - [ -0.0073628900000000, -0.0016121700000000, -0.0040834400000000 ] - [ 0.0011103200000000, 0.0007668400000000, 0.0004305900000000 ] - [ -0.0015620300000000, 0.0051099800000000, -0.0046869800000000 ] - [ -0.0111642700000000, 0.0031869300000000, -0.0001013900000000 ] - [ -0.0004848700000000, 0.0003473700000000, -0.0002750100000000 ] - [ 0.0006585800000000, -0.0007382500000000, -0.0003881800000000 ] - [ 0.0023090200000000, 0.0011964600000000, 0.0018400700000000 ] - [ -0.0002671300000000, 0.0007431700000000, -0.0009950000000000 ] - [ -0.0026072900000000, 0.0011462300000000, 0.0020993800000000 ] - [ 0.0226739000000000, -0.0026676900000000, 0.0003719200000000 ] - [ 0.0002850300000000, -0.0004725800000000, -0.0006468900000000 ] - [ -0.0029101600000000, -0.0035055500000000, -0.0003602600000000 ] - [ 0.0000661000000000, -0.0000860700000000, -0.0002128400000000 ] - [ -0.0006499200000000, 0.0003271800000000, 0.0008121400000000 ] - [ 0.0006984500000000, -0.0090885200000000, -0.0041778400000000 ] - [ 0.0002842900000000, 0.0000041000000000, -0.0005149700000000 ] - [ 0.0329881300000000, -0.0143773300000000, 0.0128503100000000 ] - [ -0.0146908800000000, -0.0016256300000000, 0.0013152400000000 ] - [ -0.0038203400000000, -0.0008477800000000, 0.0004393100000000 ] - [ -0.0015811100000000, 0.0148217500000000, -0.0125859200000000 ] - [ -0.0002844700000000, 0.0022936900000000, 0.0057096000000000 ] - [ 0.0033173400000000, -0.0000744200000000, -0.0002354000000000 ] - [ 0.0033955700000000, -0.0003162900000000, 0.0003094800000000 ] - [ 0.0133361500000000, -0.0045827200000000, 0.0141355400000000 ] - [ 0.0041283800000000, -0.0002373300000000, -0.0071652300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1570261400000000, 0.0318884200000000, 0.0231588600000000 ] - [ -0.0002351900000000, 0.0000045400000000, -0.0002261000000000 ] - [ 0.0006277800000000, -0.0000705900000000, -0.0000822700000000 ] - [ 0.0019378900000000, 0.0021403900000000, 0.0006291500000000 ] - [ -0.0112613300000000, -0.0087048200000000, 0.0017144100000000 ] - [ 0.0000723000000000, 0.0003943500000000, -0.0008469200000000 ] - [ -0.0007022800000000, 0.0000702000000000, -0.0001838800000000 ] - [ -0.0047757000000000, -0.0021306600000000, 0.0000491200000000 ] - [ 0.0009810600000000, 0.0013294200000000, 0.0025131500000000 ] - [ 0.0027055900000000, 0.0016234100000000, -0.0039505000000000 ] - [ 0.0050407200000000, 0.0013618600000000, -0.0009150800000000 ] - [ 0.0004638100000000, 0.0005849200000000, 0.0001599800000000 ] - [ -0.0040001900000000, -0.0004616200000000, 0.0002517100000000 ] - [ -0.0256058500000000, -0.0010697100000000, -0.0021014800000000 ] - [ -0.0018821000000000, -0.0017265000000000, -0.0008845700000000 ] - [ -0.0000573300000000, -0.0004078700000000, 0.0001993100000000 ] - [ 0.0011940200000000, 0.0006701200000000, -0.0007337400000000 ] - [ 0.0014712300000000, 0.0006386300000000, 0.0009900600000000 ] - [ -0.0573827600000000, -0.0386925800000000, -0.0203188200000000 ] - [ -0.0005476900000000, -0.0005699900000000, 0.0006908600000000 ] - [ -0.0289030300000000, 0.0023182000000000, 0.0045565600000000 ] - [ -0.0005344500000000, 0.0001572800000000, -0.0003115300000000 ] - [ 0.0020692700000000, 0.0002945400000000, -0.0003419300000000 ] - [ 0.0072668600000000, 0.0015578600000000, 0.0040817000000000 ] - [ -0.0010426800000000, -0.0007139700000000, -0.0004111200000000 ] - [ 0.0016376800000000, -0.0050242500000000, 0.0046860900000000 ] - [ 0.0111489600000000, -0.0031344900000000, 0.0001124200000000 ] - [ 0.0004268400000000, -0.0002825300000000, 0.0002465700000000 ] - [ -0.0007066300000000, 0.0006783200000000, 0.0004070200000000 ] - [ -0.0023614800000000, -0.0012456100000000, -0.0018131200000000 ] - [ 0.0003159600000000, -0.0006759100000000, 0.0010079900000000 ] - [ 0.0026389900000000, -0.0011095900000000, -0.0020818700000000 ] - [ -0.0227109500000000, 0.0026346700000000, -0.0004226300000000 ] - [ -0.0003576300000000, 0.0005382000000000, 0.0006377300000000 ] - [ 0.0029572300000000, 0.0034679600000000, 0.0003633700000000 ] - [ -0.0000043300000000, 0.0000288800000000, 0.0001869100000000 ] - [ 0.0006528100000000, -0.0003338500000000, -0.0008095500000000 ] - [ -0.0005922900000000, 0.0090766600000000, 0.0041255300000000 ] - [ -0.0002920600000000, 0.0000003600000000, 0.0005162900000000 ] - [ -0.0327148600000000, 0.0142205300000000, -0.0129397200000000 ] - [ 0.0146019000000000, 0.0017051600000000, -0.0012498600000000 ] - [ 0.0037704900000000, 0.0009255800000000, -0.0004467200000000 ] - [ 0.0015572300000000, -0.0147590400000000, 0.0125113500000000 ] - [ 0.0002593400000000, -0.0022554900000000, -0.0056916600000000 ] - [ -0.0033367800000000, 0.0000481900000000, 0.0002156300000000 ] - [ -0.0034308300000000, 0.0002789400000000, -0.0003019000000000 ] - [ -0.0133192300000000, 0.0045329700000000, -0.0142399400000000 ] - [ -0.0040664400000000, 0.0001985200000000, 0.0072931300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0212359200000000, -0.0212359200000000, -0.2086446300000000 ] - [ 0.0002096800000000, 0.0002096800000000, 0.0070332300000000 ] - [ 0.0000962800000000, -0.0001959600000000, 0.0036034100000000 ] - [ -0.0006212900000000, 0.0000406500000000, -0.0043241500000000 ] - [ 0.0017589900000000, 0.0017589900000000, -0.0086053000000000 ] - [ -0.0008380700000000, -0.0008380700000000, 0.0033909400000000 ] - [ -0.0001959600000000, 0.0000962800000000, 0.0036034100000000 ] - [ 0.0000406500000000, -0.0006212900000000, -0.0043241500000000 ] - [ -0.0006896300000000, -0.0006896300000000, -0.0033555100000000 ] - [ 0.0029745600000000, 0.0029745600000000, 0.0047099000000000 ] - [ 0.0000953100000000, 0.0015538000000000, 0.0016941900000000 ] - [ -0.0010665700000000, -0.0015112500000000, -0.0030937900000000 ] - [ 0.0000332000000000, 0.0000332000000000, -0.0085108800000000 ] - [ 0.0013553600000000, 0.0013553600000000, 0.0955552200000000 ] - [ 0.0015538000000000, 0.0000953100000000, 0.0016941900000000 ] - [ -0.0015112500000000, -0.0010665700000000, -0.0030937900000000 ] - [ 0.0008869200000000, 0.0008869200000000, -0.0036096800000000 ] - [ -0.0009840300000000, -0.0009840300000000, 0.0035169600000000 ] - [ 0.0257012400000000, 0.0257012400000000, 0.0371796700000000 ] - [ 0.0012569600000000, 0.0012569600000000, -0.0061704300000000 ] - [ -0.0069195100000000, 0.0012856300000000, 0.0278515200000000 ] - [ -0.0019967300000000, 0.0009720900000000, -0.0062207000000000 ] - [ -0.0011046800000000, -0.0005521000000000, -0.0038100500000000 ] - [ 0.0003542500000000, 0.0012251000000000, 0.0066422200000000 ] - [ 0.0009107900000000, 0.0003292500000000, -0.0033976000000000 ] - [ -0.0028229600000000, 0.0004134600000000, 0.0059387200000000 ] - [ 0.0003092100000000, -0.0027795400000000, 0.0026470800000000 ] - [ 0.0004161500000000, 0.0006115500000000, -0.0025009300000000 ] - [ -0.0005521000000000, -0.0011046800000000, -0.0038100500000000 ] - [ 0.0012251000000000, 0.0003542500000000, 0.0066422200000000 ] - [ 0.0003292500000000, 0.0009107900000000, -0.0033976000000000 ] - [ 0.0004134600000000, -0.0028229600000000, 0.0059387200000000 ] - [ 0.0012856300000000, -0.0069195100000000, 0.0278515200000000 ] - [ 0.0009720900000000, -0.0019967300000000, -0.0062207000000000 ] - [ -0.0027795400000000, 0.0003092100000000, 0.0026470800000000 ] - [ 0.0006115500000000, 0.0004161500000000, -0.0025009300000000 ] - [ -0.0002936100000000, 0.0011608200000000, 0.0065439400000000 ] - [ 0.0011703800000000, 0.0001175600000000, -0.0194540800000000 ] - [ 0.0011608200000000, -0.0002936100000000, 0.0065439400000000 ] - [ 0.0001175600000000, 0.0011703800000000, -0.0194540800000000 ] - [ -0.0017016700000000, 0.0125640700000000, 0.0118339600000000 ] - [ 0.0015502000000000, -0.0161967600000000, 0.0076311900000000 ] - [ -0.0115857500000000, -0.0115857500000000, 0.0129338600000000 ] - [ 0.0125270100000000, 0.0125270100000000, 0.0091443500000000 ] - [ 0.0007343300000000, 0.0007343300000000, 0.0022537500000000 ] - [ 0.0004812300000000, 0.0004812300000000, 0.0000086200000000 ] - [ 0.0125640700000000, -0.0017016700000000, 0.0118339600000000 ] - [ -0.0161967600000000, 0.0015502000000000, 0.0076311900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0213415100000000, 0.0213415100000000, 0.2017276400000000 ] - [ -0.0002037200000000, -0.0002037200000000, -0.0070854000000000 ] - [ -0.0001061300000000, 0.0002032900000000, -0.0035628200000000 ] - [ 0.0006095200000000, -0.0000366000000000, 0.0043334600000000 ] - [ -0.0017445100000000, -0.0017445100000000, 0.0085052200000000 ] - [ 0.0008281100000000, 0.0008281100000000, -0.0033999600000000 ] - [ 0.0002032900000000, -0.0001061300000000, -0.0035628200000000 ] - [ -0.0000366000000000, 0.0006095200000000, 0.0043334600000000 ] - [ 0.0007358800000000, 0.0007358800000000, 0.0034661500000000 ] - [ -0.0029015900000000, -0.0029015900000000, -0.0045559500000000 ] - [ -0.0001427500000000, -0.0015009500000000, -0.0018299500000000 ] - [ 0.0010153900000000, 0.0015447800000000, 0.0029523600000000 ] - [ -0.0000778500000000, -0.0000778500000000, 0.0086963900000000 ] - [ -0.0012642100000000, -0.0012642100000000, -0.0880008800000000 ] - [ -0.0015009500000000, -0.0001427500000000, -0.0018299500000000 ] - [ 0.0015447800000000, 0.0010153900000000, 0.0029523600000000 ] - [ -0.0008882500000000, -0.0008882500000000, 0.0037750000000000 ] - [ 0.0009827800000000, 0.0009827800000000, -0.0033163100000000 ] - [ -0.0263243600000000, -0.0263243600000000, -0.0373498800000000 ] - [ -0.0012587800000000, -0.0012587800000000, 0.0059979800000000 ] - [ 0.0076089300000000, -0.0015188200000000, -0.0281322800000000 ] - [ 0.0020592100000000, -0.0010356300000000, 0.0061983000000000 ] - [ 0.0010307700000000, 0.0004873700000000, 0.0038091600000000 ] - [ -0.0004285700000000, -0.0012859900000000, -0.0065994800000000 ] - [ -0.0008452600000000, -0.0002602800000000, 0.0034024100000000 ] - [ 0.0028806300000000, -0.0003461300000000, -0.0058802500000000 ] - [ -0.0003587300000000, 0.0028269000000000, -0.0026443100000000 ] - [ -0.0004759300000000, -0.0005411900000000, 0.0024656000000000 ] - [ 0.0004873700000000, 0.0010307700000000, 0.0038091600000000 ] - [ -0.0012859900000000, -0.0004285700000000, -0.0065994800000000 ] - [ -0.0002602800000000, -0.0008452600000000, 0.0034024100000000 ] - [ -0.0003461300000000, 0.0028806300000000, -0.0058802500000000 ] - [ -0.0015188200000000, 0.0076089300000000, -0.0281322800000000 ] - [ -0.0010356300000000, 0.0020592100000000, 0.0061983000000000 ] - [ 0.0028269000000000, -0.0003587300000000, -0.0026443100000000 ] - [ -0.0005411900000000, -0.0004759300000000, 0.0024656000000000 ] - [ 0.0002933000000000, -0.0011480100000000, -0.0065147600000000 ] - [ -0.0011236200000000, -0.0002366100000000, 0.0193163200000000 ] - [ -0.0011480100000000, 0.0002933000000000, -0.0065147600000000 ] - [ -0.0002366100000000, -0.0011236200000000, 0.0193163200000000 ] - [ 0.0016573800000000, -0.0126618400000000, -0.0118219300000000 ] - [ -0.0015764100000000, 0.0161524200000000, -0.0075697300000000 ] - [ 0.0117492000000000, 0.0117492000000000, -0.0129500900000000 ] - [ -0.0124288600000000, -0.0124288600000000, -0.0090962200000000 ] - [ -0.0007631200000000, -0.0007631200000000, -0.0022337300000000 ] - [ -0.0005226900000000, -0.0005226900000000, -0.0000241600000000 ] - [ -0.0126618400000000, 0.0016573800000000, -0.0118219300000000 ] - [ 0.0161524200000000, -0.0015764100000000, -0.0075697300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009663900000000, -0.0013256900000000, -0.0007504100000000 ] - [ -0.0026836600000000, -0.0015972100000000, 0.0029287700000000 ] - [ -0.0050542600000000, -0.0017077900000000, 0.0001648200000000 ] - [ -0.0004689700000000, -0.0003968100000000, -0.0010310500000000 ] - [ 0.0039930800000000, 0.0004488200000000, -0.0000843200000000 ] - [ 0.0255945200000000, 0.0010204200000000, -0.0011637600000000 ] - [ 0.0018808000000000, 0.0013616000000000, -0.0014944200000000 ] - [ 0.0000722800000000, 0.0005755700000000, 0.0015527100000000 ] - [ -0.0837622500000000, -0.0134515300000000, 0.0084005100000000 ] - [ -0.0018253600000000, -0.0001156100000000, 0.0000890400000000 ] - [ -0.0004467000000000, 0.0064026200000000, -0.0021312500000000 ] - [ -0.0006751700000000, -0.0004376100000000, 0.0011879300000000 ] - [ 0.0067817300000000, 0.0103622800000000, -0.0003788800000000 ] - [ 0.0005965400000000, 0.0004695800000000, 0.0003274300000000 ] - [ 0.0100250900000000, -0.0065022800000000, 0.0016820100000000 ] - [ 0.0018665500000000, 0.0004352400000000, 0.0001820800000000 ] - [ 0.0045958800000000, 0.0016729700000000, 0.0016037600000000 ] - [ 0.0007469100000000, -0.0001571300000000, 0.0004046600000000 ] - [ -0.0025203200000000, 0.0042350000000000, 0.0059358500000000 ] - [ -0.0008856800000000, 0.0049574900000000, -0.0132431900000000 ] - [ 0.0032766400000000, 0.0015033400000000, 0.0018434000000000 ] - [ 0.0031867400000000, -0.0008867700000000, 0.0003090600000000 ] - [ 0.0046401700000000, -0.0071092800000000, 0.0014540600000000 ] - [ 0.0004748100000000, -0.0007345400000000, -0.0008052000000000 ] - [ 0.0125766400000000, 0.0006932700000000, -0.0010816900000000 ] - [ 0.0018043500000000, 0.0003339200000000, -0.0002272500000000 ] - [ 0.0028887800000000, -0.0027007200000000, -0.0098657800000000 ] - [ 0.0034453000000000, -0.0021343700000000, 0.0135454100000000 ] - [ 0.0060168000000000, -0.0073030800000000, -0.0030862100000000 ] - [ 0.0001893000000000, -0.0000274300000000, -0.0000391300000000 ] - [ -0.0034888500000000, 0.0002036700000000, 0.0012101400000000 ] - [ -0.0006903400000000, -0.0002083300000000, 0.0000419200000000 ] - [ -0.0006724400000000, 0.0003952500000000, -0.0000761300000000 ] - [ -0.0003403500000000, 0.0002974300000000, -0.0013537500000000 ] - [ -0.0044170400000000, -0.0020146500000000, 0.0022724100000000 ] - [ -0.0045769200000000, -0.0016231300000000, -0.0033091300000000 ] - [ 0.0057091700000000, 0.0040738300000000, 0.0030873000000000 ] - [ 0.0003527200000000, 0.0003447800000000, -0.0004671400000000 ] - [ -0.0118798500000000, 0.0038547900000000, -0.0050539000000000 ] - [ -0.0057658700000000, 0.0020169100000000, 0.0009996700000000 ] - [ 0.0042779000000000, 0.0058870800000000, -0.0010371400000000 ] - [ -0.0023770200000000, 0.0014241900000000, 0.0016796700000000 ] - [ -0.0067326900000000, -0.0006430000000000, 0.0000049700000000 ] - [ -0.0018671500000000, -0.0000502000000000, -0.0001573800000000 ] - [ 0.0139897000000000, 0.0013026200000000, -0.0032905000000000 ] - [ 0.0009963900000000, -0.0025460900000000, -0.0018666200000000 ] - [ 0.0177607900000000, -0.0007619100000000, 0.0009113500000000 ] - [ 0.0043576800000000, 0.0001624900000000, 0.0001753000000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009666600000000, 0.0013039600000000, 0.0006845100000000 ] - [ 0.0027058900000000, 0.0015997200000000, -0.0029381600000000 ] - [ 0.0050666500000000, 0.0017167800000000, -0.0000810800000000 ] - [ 0.0004884000000000, 0.0003833700000000, 0.0010417700000000 ] - [ -0.0039783300000000, -0.0004314300000000, 0.0000383800000000 ] - [ -0.0255912400000000, -0.0010420800000000, 0.0014626100000000 ] - [ -0.0019280000000000, -0.0013346800000000, 0.0015497900000000 ] - [ -0.0000906200000000, -0.0005603500000000, -0.0015132400000000 ] - [ 0.0831011000000000, 0.0140897200000000, -0.0099530600000000 ] - [ 0.0018899100000000, 0.0001740700000000, 0.0000208400000000 ] - [ 0.0004484600000000, -0.0064406000000000, 0.0020406500000000 ] - [ 0.0006272700000000, 0.0004992300000000, -0.0012750800000000 ] - [ -0.0068310000000000, -0.0102892400000000, 0.0004442300000000 ] - [ -0.0006657900000000, -0.0005366900000000, -0.0002180300000000 ] - [ -0.0098943100000000, 0.0063405100000000, -0.0017259900000000 ] - [ -0.0018050000000000, -0.0004990700000000, -0.0002945300000000 ] - [ -0.0045883100000000, -0.0016988400000000, -0.0014879700000000 ] - [ -0.0007405000000000, 0.0001560300000000, -0.0002428900000000 ] - [ 0.0024438200000000, -0.0041871000000000, -0.0060572500000000 ] - [ 0.0007868800000000, -0.0049555800000000, 0.0131375100000000 ] - [ -0.0032386600000000, -0.0015209800000000, -0.0018286100000000 ] - [ -0.0031621700000000, 0.0008415100000000, -0.0003447500000000 ] - [ -0.0046681800000000, 0.0071554200000000, -0.0014551800000000 ] - [ -0.0005142600000000, 0.0007127700000000, 0.0008431300000000 ] - [ -0.0126091600000000, -0.0006626600000000, 0.0010345300000000 ] - [ -0.0017535500000000, -0.0003099400000000, 0.0002661500000000 ] - [ -0.0028830800000000, 0.0027675300000000, 0.0098842400000000 ] - [ -0.0034072200000000, 0.0022013400000000, -0.0136397700000000 ] - [ -0.0060279600000000, 0.0071445800000000, 0.0030584300000000 ] - [ -0.0002199900000000, -0.0000203100000000, 0.0000732200000000 ] - [ 0.0035152400000000, -0.0001428400000000, -0.0011867500000000 ] - [ 0.0007148800000000, 0.0002574100000000, -0.0000120100000000 ] - [ 0.0005984700000000, -0.0003761900000000, 0.0000553400000000 ] - [ 0.0002673100000000, -0.0002725800000000, 0.0013199000000000 ] - [ 0.0044504800000000, 0.0019960100000000, -0.0022877100000000 ] - [ 0.0045786900000000, 0.0016717300000000, 0.0033836200000000 ] - [ -0.0056044900000000, -0.0041329300000000, -0.0030381800000000 ] - [ -0.0003463100000000, -0.0003388000000000, 0.0004500800000000 ] - [ 0.0118385500000000, -0.0039276400000000, 0.0051685900000000 ] - [ 0.0057401600000000, -0.0020088200000000, -0.0010321400000000 ] - [ -0.0029395700000000, -0.0059234200000000, 0.0016288100000000 ] - [ 0.0024151200000000, -0.0014296700000000, -0.0017294700000000 ] - [ 0.0067351200000000, 0.0006680500000000, 0.0000129300000000 ] - [ 0.0018775600000000, 0.0000574800000000, 0.0001676800000000 ] - [ -0.0145803500000000, -0.0019172000000000, 0.0038104300000000 ] - [ -0.0010414400000000, 0.0025271800000000, 0.0018480500000000 ] - [ -0.0177761100000000, 0.0008361200000000, -0.0008494800000000 ] - [ -0.0043710000000000, -0.0001408800000000, -0.0002341000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0024397800000000, -0.0024397800000000, -0.0034087100000000 ] - [ 0.0040274500000000, 0.0040274500000000, 0.0045927900000000 ] - [ 0.0008460200000000, -0.0007999600000000, 0.0017576500000000 ] - [ -0.0002523100000000, 0.0002887700000000, -0.0029945400000000 ] - [ 0.0001673400000000, 0.0001673400000000, -0.0086120700000000 ] - [ -0.0017903500000000, -0.0017903500000000, 0.0880849900000000 ] - [ -0.0007999600000000, 0.0008460200000000, 0.0017576500000000 ] - [ 0.0002887700000000, -0.0002523100000000, -0.0029945400000000 ] - [ 0.0091783500000000, 0.0091783500000000, -0.1972499100000000 ] - [ 0.0000801600000000, 0.0000801600000000, 0.0070137400000000 ] - [ -0.0021225100000000, -0.0016519300000000, 0.0024746600000000 ] - [ 0.0011813900000000, -0.0001938000000000, -0.0000271200000000 ] - [ 0.0003379400000000, 0.0003379400000000, -0.0060101300000000 ] - [ -0.0003122100000000, -0.0003122100000000, 0.0050975800000000 ] - [ -0.0016519300000000, -0.0021225100000000, 0.0024746600000000 ] - [ -0.0001938000000000, 0.0011813900000000, -0.0000271200000000 ] - [ -0.0010182200000000, -0.0010182200000000, -0.0046914400000000 ] - [ 0.0004537500000000, 0.0004537500000000, 0.0034728200000000 ] - [ 0.0063229200000000, 0.0063229200000000, 0.0115258100000000 ] - [ -0.0099025800000000, -0.0099025800000000, 0.0209246500000000 ] - [ 0.0001429500000000, 0.0013839800000000, 0.0012540000000000 ] - [ 0.0001815900000000, -0.0015302000000000, -0.0010354400000000 ] - [ 0.0010928800000000, -0.0028942900000000, -0.0048031800000000 ] - [ 0.0004084900000000, 0.0009911200000000, 0.0040705000000000 ] - [ 0.0033389000000000, 0.0011913500000000, -0.0057262600000000 ] - [ -0.0016809500000000, -0.0006163500000000, 0.0043523400000000 ] - [ -0.0084165600000000, 0.0032050600000000, 0.0128025200000000 ] - [ 0.0120348100000000, -0.0037285100000000, 0.0143404700000000 ] - [ -0.0028942900000000, 0.0010928800000000, -0.0048031800000000 ] - [ 0.0009911200000000, 0.0004084900000000, 0.0040705000000000 ] - [ 0.0011913500000000, 0.0033389000000000, -0.0057262600000000 ] - [ -0.0006163500000000, -0.0016809500000000, 0.0043523400000000 ] - [ 0.0013839800000000, 0.0001429500000000, 0.0012540000000000 ] - [ -0.0015302000000000, 0.0001815900000000, -0.0010354400000000 ] - [ 0.0032050600000000, -0.0084165600000000, 0.0128025200000000 ] - [ -0.0037285100000000, 0.0120348100000000, 0.0143404700000000 ] - [ 0.0036016200000000, -0.0099360400000000, 0.0078936100000000 ] - [ -0.0020250200000000, 0.0038899000000000, -0.0068498300000000 ] - [ -0.0099360400000000, 0.0036016200000000, 0.0078936100000000 ] - [ 0.0038899000000000, -0.0020250200000000, -0.0068498300000000 ] - [ -0.0011115300000000, 0.0027475400000000, 0.0157552100000000 ] - [ 0.0048207800000000, -0.0018119000000000, -0.0090825700000000 ] - [ 0.0009119900000000, 0.0009119900000000, 0.0043156900000000 ] - [ 0.0006414800000000, 0.0006414800000000, -0.0034872300000000 ] - [ -0.0050060700000000, -0.0050060700000000, 0.0185571100000000 ] - [ -0.0042274700000000, -0.0042274700000000, -0.0084897700000000 ] - [ 0.0027475400000000, -0.0011115300000000, 0.0157552100000000 ] - [ -0.0018119000000000, 0.0048207800000000, -0.0090825700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0024384300000000, 0.0024384300000000, 0.0034100500000000 ] - [ -0.0040294700000000, -0.0040294700000000, -0.0046749000000000 ] - [ -0.0008460600000000, 0.0008130000000000, -0.0017648200000000 ] - [ 0.0002408700000000, -0.0002748900000000, 0.0030533300000000 ] - [ -0.0001756600000000, -0.0001756600000000, 0.0085921100000000 ] - [ 0.0019318600000000, 0.0019318600000000, -0.0954756200000000 ] - [ 0.0008130000000000, -0.0008460600000000, -0.0017648200000000 ] - [ -0.0002748900000000, 0.0002408700000000, 0.0030533300000000 ] - [ -0.0092238400000000, -0.0092238400000000, 0.2046957000000000 ] - [ -0.0000271900000000, -0.0000271900000000, -0.0069129100000000 ] - [ 0.0020879100000000, 0.0017155200000000, -0.0026175600000000 ] - [ -0.0012422700000000, 0.0002426100000000, -0.0000733600000000 ] - [ -0.0004466600000000, -0.0004466600000000, 0.0061491800000000 ] - [ 0.0002719100000000, 0.0002719100000000, -0.0049885600000000 ] - [ 0.0017155200000000, 0.0020879100000000, -0.0026175600000000 ] - [ 0.0002426100000000, -0.0012422700000000, -0.0000733600000000 ] - [ 0.0010096200000000, 0.0010096200000000, 0.0048568000000000 ] - [ -0.0004615000000000, -0.0004615000000000, -0.0033342200000000 ] - [ -0.0062315600000000, -0.0062315600000000, -0.0115544600000000 ] - [ 0.0100188500000000, 0.0100188500000000, -0.0212877300000000 ] - [ -0.0001034600000000, -0.0014433200000000, -0.0013266500000000 ] - [ -0.0001341900000000, 0.0014840600000000, 0.0010251300000000 ] - [ -0.0011282900000000, 0.0028090700000000, 0.0048810200000000 ] - [ -0.0004760200000000, -0.0010372000000000, -0.0040510900000000 ] - [ -0.0032667000000000, -0.0011348600000000, 0.0057956600000000 ] - [ 0.0017351800000000, 0.0006643600000000, -0.0043223900000000 ] - [ 0.0082432100000000, -0.0031046100000000, -0.0127107800000000 ] - [ -0.0122398000000000, 0.0038460700000000, -0.0145723500000000 ] - [ 0.0028090700000000, -0.0011282900000000, 0.0048810200000000 ] - [ -0.0010372000000000, -0.0004760200000000, -0.0040510900000000 ] - [ -0.0011348600000000, -0.0032667000000000, 0.0057956600000000 ] - [ 0.0006643600000000, 0.0017351800000000, -0.0043223900000000 ] - [ -0.0014433200000000, -0.0001034600000000, -0.0013266500000000 ] - [ 0.0014840600000000, -0.0001341900000000, 0.0010251300000000 ] - [ -0.0031046100000000, 0.0082432100000000, -0.0127107800000000 ] - [ 0.0038460700000000, -0.0122398000000000, -0.0145723500000000 ] - [ -0.0036198300000000, 0.0099614600000000, -0.0080061600000000 ] - [ 0.0020128200000000, -0.0038754700000000, 0.0068951500000000 ] - [ 0.0099614600000000, -0.0036198300000000, -0.0080061600000000 ] - [ -0.0038754700000000, 0.0020128200000000, 0.0068951500000000 ] - [ 0.0013837900000000, -0.0027452400000000, -0.0156687600000000 ] - [ -0.0048708700000000, 0.0018374500000000, 0.0090966400000000 ] - [ -0.0008914600000000, -0.0008914600000000, -0.0042920400000000 ] - [ -0.0006276100000000, -0.0006276100000000, 0.0034980400000000 ] - [ 0.0046727300000000, 0.0046727300000000, -0.0184749100000000 ] - [ 0.0042372600000000, 0.0042372600000000, 0.0085274700000000 ] - [ -0.0027452400000000, 0.0013837900000000, -0.0156687600000000 ] - [ 0.0018374500000000, -0.0048708700000000, 0.0090966400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011846700000000, -0.0006664100000000, 0.0008715100000000 ] - [ -0.0014692700000000, -0.0006227900000000, -0.0009912300000000 ] - [ 0.0558770800000000, -0.0364883400000000, 0.0252568900000000 ] - [ 0.0005387300000000, -0.0005641600000000, 0.0012732700000000 ] - [ -0.0012019100000000, -0.0006742200000000, -0.0008995200000000 ] - [ -0.0014669000000000, -0.0006628800000000, 0.0009774700000000 ] - [ 0.0574071500000000, -0.0388322900000000, -0.0267923100000000 ] - [ 0.0005447800000000, -0.0005766000000000, -0.0012432300000000 ] - [ 0.0046049100000000, 0.0017268900000000, -0.0009460100000000 ] - [ 0.0007681500000000, -0.0001324200000000, 0.0005218600000000 ] - [ -0.0025124000000000, -0.0041880000000000, 0.0062150200000000 ] - [ -0.0009051100000000, -0.0049346300000000, -0.0099996900000000 ] - [ 0.0045782600000000, 0.0016460000000000, 0.0010817800000000 ] - [ 0.0007202600000000, -0.0001810800000000, -0.0003908900000000 ] - [ -0.0024478800000000, -0.0042350700000000, -0.0063393900000000 ] - [ -0.0007651900000000, -0.0049803300000000, 0.0099190900000000 ] - [ -0.2190185500000000, 0.1096044500000000, 0.0009660300000000 ] - [ -0.0012272300000000, 0.0007721500000000, 0.0000838700000000 ] - [ 0.0021777300000000, -0.0000000300000000, -0.0000768200000000 ] - [ 0.0012561000000000, 0.0000014300000000, -0.0000837500000000 ] - [ -0.0021153400000000, 0.0047239000000000, -0.0036580500000000 ] - [ -0.0007668800000000, -0.0000837300000000, 0.0004551000000000 ] - [ -0.0058384900000000, -0.0093504800000000, -0.0001762300000000 ] - [ -0.0012356000000000, -0.0003759200000000, 0.0002542900000000 ] - [ -0.0056590800000000, -0.0094605300000000, 0.0001850200000000 ] - [ -0.0011748500000000, -0.0003134900000000, -0.0002151000000000 ] - [ -0.0021867800000000, 0.0048377200000000, 0.0036637000000000 ] - [ -0.0008527100000000, -0.0000050100000000, -0.0004651700000000 ] - [ 0.0415760800000000, -0.0095651500000000, 0.0005171700000000 ] - [ 0.0008496600000000, -0.0000303200000000, 0.0001858000000000 ] - [ 0.0423866100000000, -0.0098120500000000, -0.0004659500000000 ] - [ 0.0009161100000000, 0.0000298100000000, -0.0001587300000000 ] - [ 0.0042371100000000, -0.0007948100000000, -0.0018293900000000 ] - [ 0.0041888200000000, 0.0008527800000000, -0.0003952000000000 ] - [ 0.0042768400000000, -0.0008563500000000, 0.0017923300000000 ] - [ 0.0042359800000000, 0.0008020800000000, 0.0003197000000000 ] - [ -0.0194995600000000, -0.0104812300000000, 0.0000534600000000 ] - [ -0.0025263800000000, 0.0023610000000000, -0.0000039100000000 ] - [ 0.0044270600000000, 0.0018395100000000, -0.0000449100000000 ] - [ 0.0056177500000000, 0.0002454800000000, -0.0000051000000000 ] - [ -0.0037215900000000, 0.0041888600000000, 0.0030912300000000 ] - [ -0.0026161300000000, 0.0013566600000000, -0.0010222800000000 ] - [ 0.0202916200000000, 0.0058698200000000, -0.0109593000000000 ] - [ 0.0022785600000000, -0.0019024300000000, -0.0028585200000000 ] - [ 0.0205958200000000, 0.0062512800000000, 0.0115859900000000 ] - [ 0.0023031400000000, -0.0018927000000000, 0.0028765900000000 ] - [ -0.0036695100000000, 0.0042079500000000, -0.0031257900000000 ] - [ -0.0025922900000000, 0.0013457000000000, 0.0009992900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008333300000000, 0.0008333300000000, -0.0037077100000000 ] - [ -0.0009045800000000, -0.0009045800000000, 0.0034043500000000 ] - [ 0.0190844000000000, -0.0190844000000000, 0.0372671900000000 ] - [ -0.0007886900000000, 0.0007886900000000, -0.0060758700000000 ] - [ -0.0008333300000000, -0.0008333300000000, -0.0037077100000000 ] - [ 0.0009045800000000, 0.0009045800000000, 0.0034043500000000 ] - [ -0.0190844000000000, 0.0190844000000000, 0.0372671900000000 ] - [ 0.0007886900000000, -0.0007886900000000, -0.0060758700000000 ] - [ 0.0015884800000000, 0.0015884800000000, -0.0047346100000000 ] - [ 0.0003586200000000, 0.0003586200000000, 0.0034680700000000 ] - [ 0.0060123600000000, -0.0060123600000000, 0.0115592800000000 ] - [ -0.0131280300000000, 0.0131280300000000, 0.0209260600000000 ] - [ -0.0015884800000000, -0.0015884800000000, -0.0047346100000000 ] - [ -0.0003586200000000, -0.0003586200000000, 0.0034680700000000 ] - [ -0.0060123600000000, 0.0060123600000000, 0.0115592800000000 ] - [ 0.0131280300000000, -0.0131280300000000, 0.0209260600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1623691700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055631800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010875100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021291900000000 ] - [ 0.0006630500000000, -0.0042316800000000, 0.0043771500000000 ] - [ 0.0008211800000000, 0.0011988400000000, -0.0015081500000000 ] - [ -0.0004969500000000, -0.0006177300000000, -0.0088031900000000 ] - [ 0.0002001800000000, 0.0008813100000000, 0.0049562300000000 ] - [ 0.0004969500000000, 0.0006177300000000, -0.0088031900000000 ] - [ -0.0002001800000000, -0.0008813100000000, 0.0049562300000000 ] - [ -0.0006630500000000, 0.0042316800000000, 0.0043771500000000 ] - [ -0.0008211800000000, -0.0011988400000000, -0.0015081500000000 ] - [ -0.0006177300000000, -0.0004969500000000, -0.0088031900000000 ] - [ 0.0008813100000000, 0.0002001800000000, 0.0049562300000000 ] - [ 0.0006177300000000, 0.0004969500000000, -0.0088031900000000 ] - [ -0.0008813100000000, -0.0002001800000000, 0.0049562300000000 ] - [ -0.0042316800000000, 0.0006630500000000, 0.0043771500000000 ] - [ 0.0011988400000000, 0.0008211800000000, -0.0015081500000000 ] - [ 0.0042316800000000, -0.0006630500000000, 0.0043771500000000 ] - [ -0.0011988400000000, -0.0008211800000000, -0.0015081500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046565100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066264100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046565100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066264100000000 ] - [ 0.0009582900000000, -0.0009582900000000, 0.0044201000000000 ] - [ -0.0030552100000000, 0.0030552100000000, -0.0044900400000000 ] - [ -0.0122550100000000, -0.0122550100000000, 0.0311932800000000 ] - [ -0.0049219200000000, -0.0049219200000000, -0.0103804300000000 ] - [ 0.0122550100000000, 0.0122550100000000, 0.0311932800000000 ] - [ 0.0049219200000000, 0.0049219200000000, -0.0103804300000000 ] - [ -0.0009582900000000, 0.0009582900000000, 0.0044201000000000 ] - [ 0.0030552100000000, -0.0030552100000000, -0.0044900400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008139500000000, -0.0008139500000000, 0.0036772900000000 ] - [ 0.0009079600000000, 0.0009079600000000, -0.0034277600000000 ] - [ -0.0198902100000000, 0.0198902100000000, -0.0372618000000000 ] - [ 0.0007670300000000, -0.0007670300000000, 0.0060900200000000 ] - [ 0.0008139500000000, 0.0008139500000000, 0.0036772900000000 ] - [ -0.0009079600000000, -0.0009079600000000, -0.0034277600000000 ] - [ 0.0198902100000000, -0.0198902100000000, -0.0372618000000000 ] - [ -0.0007670300000000, 0.0007670300000000, 0.0060900200000000 ] - [ -0.0015301400000000, -0.0015301400000000, 0.0048051700000000 ] - [ -0.0003142000000000, -0.0003142000000000, -0.0033471400000000 ] - [ -0.0059581200000000, 0.0059581200000000, -0.0115152300000000 ] - [ 0.0132806400000000, -0.0132806400000000, -0.0212801800000000 ] - [ 0.0015301400000000, 0.0015301400000000, 0.0048051700000000 ] - [ 0.0003142000000000, 0.0003142000000000, -0.0033471400000000 ] - [ 0.0059581200000000, -0.0059581200000000, -0.0115152300000000 ] - [ -0.0132806400000000, 0.0132806400000000, -0.0212801800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1608791300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053757000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012708500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019738200000000 ] - [ -0.0005934000000000, 0.0041385000000000, -0.0043891800000000 ] - [ -0.0007415400000000, -0.0012751700000000, 0.0015144300000000 ] - [ 0.0003676000000000, 0.0007463400000000, 0.0088073400000000 ] - [ -0.0002695300000000, -0.0009537500000000, -0.0049147200000000 ] - [ -0.0003676000000000, -0.0007463400000000, 0.0088073400000000 ] - [ 0.0002695300000000, 0.0009537500000000, -0.0049147200000000 ] - [ 0.0005934000000000, -0.0041385000000000, -0.0043891800000000 ] - [ 0.0007415400000000, 0.0012751700000000, 0.0015144300000000 ] - [ 0.0007463400000000, 0.0003676000000000, 0.0088073400000000 ] - [ -0.0009537500000000, -0.0002695300000000, -0.0049147200000000 ] - [ -0.0007463400000000, -0.0003676000000000, 0.0088073400000000 ] - [ 0.0009537500000000, 0.0002695300000000, -0.0049147200000000 ] - [ 0.0041385000000000, -0.0005934000000000, -0.0043891800000000 ] - [ -0.0012751700000000, -0.0007415400000000, 0.0015144300000000 ] - [ -0.0041385000000000, 0.0005934000000000, -0.0043891800000000 ] - [ 0.0012751700000000, 0.0007415400000000, 0.0015144300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047673600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066281400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047673600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066281400000000 ] - [ -0.0009942700000000, 0.0009942700000000, -0.0043381000000000 ] - [ 0.0030466400000000, -0.0030466400000000, 0.0044466200000000 ] - [ 0.0114113500000000, 0.0114113500000000, -0.0302382700000000 ] - [ 0.0049607100000000, 0.0049607100000000, 0.0103896600000000 ] - [ -0.0114113500000000, -0.0114113500000000, -0.0302382700000000 ] - [ -0.0049607100000000, -0.0049607100000000, 0.0103896600000000 ] - [ 0.0009942700000000, -0.0009942700000000, -0.0043381000000000 ] - [ -0.0030466400000000, 0.0030466400000000, 0.0044466200000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0289854200000000, -0.0022359300000000, -0.0064607000000000 ] - [ 0.0005680300000000, -0.0005049000000000, -0.0020468700000000 ] - [ 0.0006811400000000, 0.0003196400000000, -0.0005039900000000 ] - [ 0.0023324900000000, 0.0015773800000000, 0.0012713800000000 ] - [ -0.0111719600000000, -0.0034857500000000, -0.0003638600000000 ] - [ -0.0004563700000000, -0.0000588300000000, -0.0004587700000000 ] - [ -0.0002884800000000, -0.0007410900000000, -0.0002819400000000 ] - [ -0.0026193700000000, -0.0050799700000000, -0.0003661300000000 ] - [ 0.0032937700000000, 0.0004146200000000, 0.0001832600000000 ] - [ 0.0032073000000000, 0.0003139400000000, 0.0002385000000000 ] - [ 0.0060009600000000, 0.0072048800000000, -0.0029282600000000 ] - [ 0.0001715600000000, 0.0007586000000000, 0.0009521200000000 ] - [ 0.0028611700000000, -0.0020278600000000, 0.0083655000000000 ] - [ 0.0034280500000000, -0.0016742400000000, -0.0120786300000000 ] - [ -0.0034759900000000, -0.0007040100000000, -0.0012316400000000 ] - [ -0.0006701900000000, -0.0003505100000000, 0.0005722200000000 ] - [ -0.0021674100000000, -0.0008317600000000, 0.0007186800000000 ] - [ -0.0008166100000000, 0.0008359200000000, 0.0008686300000000 ] - [ 0.0416419800000000, 0.0093347500000000, -0.0007540000000000 ] - [ 0.0008847900000000, 0.0003453400000000, 0.0008289800000000 ] - [ -0.2731078300000000, 0.0862882600000000, -0.0971524200000000 ] - [ -0.0011583300000000, 0.0002054100000000, 0.0003776100000000 ] - [ 0.0007150100000000, 0.0005448800000000, -0.0015706300000000 ] - [ 0.0124941500000000, 0.0037172200000000, 0.0169605300000000 ] - [ -0.0019308300000000, -0.0005385100000000, -0.0002917500000000 ] - [ -0.0046305200000000, -0.0036664500000000, 0.0037841600000000 ] - [ 0.0326861300000000, -0.0168907600000000, 0.0043359200000000 ] - [ 0.0002479000000000, -0.0002712800000000, 0.0006159000000000 ] - [ -0.0004421100000000, 0.0014031400000000, 0.0015133700000000 ] - [ -0.0009396100000000, -0.0015512500000000, -0.0010287800000000 ] - [ 0.0012046800000000, -0.0004744800000000, -0.0000518200000000 ] - [ 0.0031657000000000, 0.0005322000000000, -0.0010361800000000 ] - [ 0.0132107600000000, -0.0168115300000000, -0.0010470000000000 ] - [ 0.0002601400000000, -0.0004080900000000, 0.0006994300000000 ] - [ 0.0050040700000000, -0.0020277300000000, -0.0003940300000000 ] - [ 0.0005966700000000, -0.0001889800000000, 0.0004768700000000 ] - [ -0.0014156400000000, 0.0005005600000000, -0.0010777500000000 ] - [ -0.0033551200000000, 0.0055889400000000, 0.0051574200000000 ] - [ 0.0012064100000000, 0.0005342500000000, 0.0003811000000000 ] - [ 0.1394702200000000, -0.0555794400000000, 0.0903769700000000 ] - [ 0.0045527400000000, -0.0084817600000000, -0.0069413400000000 ] - [ 0.0020252000000000, -0.0024060900000000, 0.0006356000000000 ] - [ 0.0135773100000000, 0.0004044900000000, -0.0007124800000000 ] - [ 0.0054676400000000, 0.0004616700000000, -0.0010392200000000 ] - [ -0.0004975500000000, 0.0032016100000000, 0.0050065100000000 ] - [ -0.0014334400000000, 0.0005409400000000, -0.0017029700000000 ] - [ -0.0118115400000000, 0.0012543000000000, -0.0011567300000000 ] - [ -0.0075525000000000, 0.0007082500000000, -0.0016427600000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0318744500000000, 0.0030823500000000, 0.0080957600000000 ] - [ -0.0005738000000000, 0.0005030800000000, 0.0020074800000000 ] - [ -0.0006811600000000, -0.0003251100000000, 0.0005363300000000 ] - [ -0.0023349000000000, -0.0015965400000000, -0.0012384100000000 ] - [ 0.0111449000000000, 0.0034907800000000, 0.0003045200000000 ] - [ 0.0004594000000000, 0.0000604400000000, 0.0004319700000000 ] - [ 0.0002914300000000, 0.0007432200000000, 0.0003087400000000 ] - [ 0.0026242100000000, 0.0050575500000000, 0.0003940800000000 ] - [ -0.0032371300000000, -0.0003741900000000, -0.0000541700000000 ] - [ -0.0031570200000000, -0.0002736600000000, -0.0000696200000000 ] - [ -0.0060260000000000, -0.0070787300000000, 0.0027667400000000 ] - [ -0.0002199800000000, -0.0007069200000000, -0.0010855500000000 ] - [ -0.0028912500000000, 0.0020013600000000, -0.0082855500000000 ] - [ -0.0034056700000000, 0.0016392600000000, 0.0122021700000000 ] - [ 0.0035106000000000, 0.0006690600000000, 0.0010842200000000 ] - [ 0.0007169200000000, 0.0003108300000000, -0.0007173900000000 ] - [ 0.0021353100000000, 0.0008194600000000, -0.0005333400000000 ] - [ 0.0008026300000000, -0.0008201200000000, -0.0006895800000000 ] - [ -0.0423152600000000, -0.0094784800000000, 0.0006081800000000 ] - [ -0.0008800100000000, -0.0003441100000000, -0.0010086900000000 ] - [ 0.2717057300000000, -0.0835421700000000, 0.0898487800000000 ] - [ 0.0012100200000000, -0.0002752700000000, -0.0003866200000000 ] - [ -0.0007979100000000, -0.0005922100000000, 0.0015796800000000 ] - [ -0.0124777500000000, -0.0037148100000000, -0.0166920000000000 ] - [ 0.0019949400000000, 0.0005992400000000, 0.0003167300000000 ] - [ 0.0046203800000000, 0.0037659400000000, -0.0038267500000000 ] - [ -0.0322834100000000, 0.0165856100000000, -0.0043194400000000 ] - [ -0.0003052300000000, 0.0003354800000000, -0.0006287300000000 ] - [ 0.0004096300000000, -0.0014946700000000, -0.0014971400000000 ] - [ 0.0008987700000000, 0.0014857600000000, 0.0010445500000000 ] - [ -0.0011548300000000, 0.0005443100000000, 0.0000540700000000 ] - [ -0.0031131700000000, -0.0004648000000000, 0.0010537300000000 ] - [ -0.0133707100000000, 0.0170473900000000, 0.0010442700000000 ] - [ -0.0003259500000000, 0.0004603900000000, -0.0007113100000000 ] - [ -0.0049165400000000, 0.0019605100000000, 0.0003821300000000 ] - [ -0.0005287900000000, 0.0001366100000000, -0.0004934100000000 ] - [ 0.0014038600000000, -0.0005061100000000, 0.0010767500000000 ] - [ 0.0033333800000000, -0.0055702600000000, -0.0051740600000000 ] - [ -0.0011992600000000, -0.0005286400000000, -0.0003957800000000 ] - [ -0.1346986800000000, 0.0522795000000000, -0.0849783700000000 ] - [ -0.0047601200000000, 0.0084265300000000, 0.0068747000000000 ] - [ -0.0020906800000000, 0.0024428300000000, -0.0006170100000000 ] - [ -0.0135421000000000, -0.0004746600000000, 0.0007809200000000 ] - [ -0.0054165600000000, -0.0004283000000000, 0.0010268600000000 ] - [ 0.0005023200000000, -0.0031986900000000, -0.0049781200000000 ] - [ 0.0014242800000000, -0.0005832500000000, 0.0016874100000000 ] - [ 0.0118256800000000, -0.0013305100000000, 0.0012308500000000 ] - [ 0.0075639400000000, -0.0007452500000000, 0.0016394100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028737800000000, 0.0226852200000000, 0.0013887700000000 ] - [ -0.0001950300000000, 0.0003187500000000, 0.0009948900000000 ] - [ 0.0007139900000000, -0.0021160600000000, 0.0011018100000000 ] - [ -0.0012216100000000, -0.0073240300000000, -0.0003946800000000 ] - [ 0.0031744400000000, -0.0029448700000000, 0.0027908600000000 ] - [ 0.0003179900000000, 0.0000352500000000, -0.0005888400000000 ] - [ -0.0007205800000000, 0.0010894000000000, 0.0009082500000000 ] - [ -0.0011349400000000, -0.0015679600000000, -0.0028561900000000 ] - [ 0.0015241600000000, -0.0006091600000000, 0.0014840300000000 ] - [ -0.0008439100000000, -0.0002716800000000, -0.0014421600000000 ] - [ 0.0072464900000000, 0.0046711700000000, -0.0011745300000000 ] - [ -0.0000178900000000, 0.0005063800000000, -0.0005239200000000 ] - [ -0.0027645500000000, -0.0044793400000000, -0.0030913900000000 ] - [ -0.0021562700000000, -0.0046217200000000, 0.0038124900000000 ] - [ -0.0001441400000000, 0.0125452400000000, 0.0032377900000000 ] - [ 0.0002524900000000, 0.0017561400000000, -0.0017868700000000 ] - [ 0.0048218700000000, 0.0042816100000000, -0.0041244700000000 ] - [ -0.0000364300000000, 0.0042125500000000, 0.0013463200000000 ] - [ 0.0097352800000000, -0.0057082300000000, 0.0003456500000000 ] - [ -0.0000010500000000, -0.0011993500000000, -0.0003411200000000 ] - [ 0.0844722400000000, -0.1250961600000000, 0.0714527800000000 ] - [ 0.0002563700000000, -0.0009156800000000, -0.0003846700000000 ] - [ 0.0007907500000000, -0.0019876600000000, -0.0010621400000000 ] - [ 0.0073135900000000, -0.0046699900000000, 0.0071090200000000 ] - [ -0.0007845000000000, 0.0007794900000000, 0.0024213500000000 ] - [ -0.0073343000000000, 0.0124734400000000, -0.0195208900000000 ] - [ -0.0166950400000000, 0.0043824800000000, -0.0020606200000000 ] - [ -0.0003194800000000, -0.0006398200000000, -0.0002217500000000 ] - [ -0.0014764200000000, 0.0041014100000000, -0.0004283200000000 ] - [ 0.0014982900000000, 0.0029992500000000, 0.0008155400000000 ] - [ 0.0005279900000000, 0.0000963600000000, -0.0004859800000000 ] - [ -0.0004880400000000, 0.0011538100000000, 0.0020042200000000 ] - [ -0.0185371500000000, 0.0133662300000000, 0.0020389900000000 ] - [ 0.0002261500000000, 0.0003037300000000, -0.0001607500000000 ] - [ -0.0010441300000000, 0.0049549800000000, 0.0000200300000000 ] - [ -0.0003161100000000, 0.0005473100000000, -0.0006895000000000 ] - [ -0.0000492000000000, -0.0008866100000000, 0.0010277900000000 ] - [ 0.0006029500000000, -0.0081768000000000, -0.0056947800000000 ] - [ 0.0004578500000000, 0.0026092400000000, -0.0000563500000000 ] - [ -0.0516035300000000, 0.0605758500000000, -0.0416808100000000 ] - [ -0.0067547100000000, -0.0006179000000000, -0.0091429800000000 ] - [ -0.0045396300000000, 0.0012249600000000, 0.0036288900000000 ] - [ -0.0059639600000000, 0.0163621700000000, -0.0060326900000000 ] - [ -0.0000277600000000, -0.0013468000000000, -0.0020865300000000 ] - [ 0.0007097500000000, -0.0080328300000000, -0.0029763800000000 ] - [ 0.0028431200000000, -0.0037557400000000, 0.0024720800000000 ] - [ 0.0008099500000000, 0.0073527500000000, -0.0007469200000000 ] - [ -0.0002515400000000, 0.0015832300000000, -0.0006453400000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026505200000000, -0.0226880400000000, -0.0014066200000000 ] - [ 0.0002014500000000, -0.0003130400000000, -0.0010073400000000 ] - [ -0.0007135700000000, 0.0020995200000000, -0.0010411900000000 ] - [ 0.0012096800000000, 0.0073167600000000, 0.0003802200000000 ] - [ -0.0031586800000000, 0.0029116200000000, -0.0028078100000000 ] - [ -0.0003233500000000, -0.0000459000000000, 0.0005704200000000 ] - [ 0.0007092700000000, -0.0010739200000000, -0.0008570400000000 ] - [ 0.0011313800000000, 0.0016198300000000, 0.0028392600000000 ] - [ -0.0015005100000000, 0.0006622200000000, -0.0013497600000000 ] - [ 0.0008844800000000, 0.0003356400000000, 0.0015670200000000 ] - [ -0.0072026700000000, -0.0046365700000000, 0.0010484100000000 ] - [ -0.0000257300000000, -0.0004816600000000, 0.0003634200000000 ] - [ 0.0027021900000000, 0.0043894300000000, 0.0032146300000000 ] - [ 0.0021797000000000, 0.0045336500000000, -0.0037671900000000 ] - [ 0.0002036700000000, -0.0126415000000000, -0.0033671300000000 ] - [ -0.0002112800000000, -0.0018033600000000, 0.0016318900000000 ] - [ -0.0047395800000000, -0.0042332200000000, 0.0042381100000000 ] - [ 0.0000525000000000, -0.0042110700000000, -0.0011349700000000 ] - [ -0.0096380300000000, 0.0057886900000000, -0.0005106100000000 ] - [ -0.0000024500000000, 0.0012103200000000, 0.0001362900000000 ] - [ -0.0852802400000000, 0.1238422700000000, -0.0712254600000000 ] - [ -0.0002117800000000, 0.0008558500000000, 0.0003377400000000 ] - [ -0.0008472300000000, 0.0019275000000000, 0.0010893400000000 ] - [ -0.0075022900000000, 0.0045684100000000, -0.0071800800000000 ] - [ 0.0008536100000000, -0.0007211800000000, -0.0024070300000000 ] - [ 0.0074832000000000, -0.0124854000000000, 0.0198049600000000 ] - [ 0.0167687500000000, -0.0042606700000000, 0.0020402100000000 ] - [ 0.0002758600000000, 0.0007080700000000, 0.0001761400000000 ] - [ 0.0014096200000000, -0.0041488600000000, 0.0004290200000000 ] - [ -0.0015500900000000, -0.0030585700000000, -0.0007697900000000 ] - [ -0.0004799500000000, -0.0000435900000000, 0.0005072000000000 ] - [ 0.0005209900000000, -0.0011103100000000, -0.0019554600000000 ] - [ 0.0181991400000000, -0.0132041200000000, -0.0020541600000000 ] - [ -0.0002899600000000, -0.0002694000000000, 0.0001097900000000 ] - [ 0.0010947100000000, -0.0049777400000000, -0.0000324000000000 ] - [ 0.0003750100000000, -0.0005908500000000, 0.0006444100000000 ] - [ 0.0000651700000000, 0.0008998300000000, -0.0009941000000000 ] - [ -0.0005842900000000, 0.0081584400000000, 0.0056464200000000 ] - [ -0.0004592700000000, -0.0026169300000000, 0.0000770900000000 ] - [ 0.0527625200000000, -0.0603257800000000, 0.0425296200000000 ] - [ 0.0066160100000000, 0.0004245400000000, 0.0089907100000000 ] - [ 0.0045074800000000, -0.0012245500000000, -0.0035935600000000 ] - [ 0.0059280000000000, -0.0152040800000000, 0.0050808700000000 ] - [ 0.0000684900000000, 0.0014353200000000, 0.0020929300000000 ] - [ -0.0007866800000000, 0.0079513000000000, 0.0029409800000000 ] - [ -0.0028864900000000, 0.0037100100000000, -0.0024725200000000 ] - [ -0.0007624300000000, -0.0073554600000000, 0.0007375000000000 ] - [ 0.0003031600000000, -0.0016234800000000, 0.0007096200000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0056461800000000, 0.0005132500000000, 0.0280503600000000 ] - [ 0.0003096900000000, -0.0006353900000000, -0.0062163600000000 ] - [ -0.0004021900000000, -0.0003411600000000, -0.0037963200000000 ] - [ 0.0018250700000000, 0.0040917000000000, 0.0066398200000000 ] - [ 0.0001110500000000, 0.0003401900000000, 0.0026673900000000 ] - [ 0.0002541700000000, 0.0001957200000000, -0.0024965100000000 ] - [ 0.0010038900000000, 0.0004124700000000, -0.0033959000000000 ] - [ -0.0020807600000000, -0.0046949900000000, 0.0059325300000000 ] - [ 0.0018417700000000, -0.0000532000000000, 0.0013781000000000 ] - [ 0.0003355300000000, -0.0013275400000000, -0.0009623600000000 ] - [ -0.0030962700000000, -0.0014584800000000, -0.0049124900000000 ] - [ -0.0000669600000000, 0.0008374900000000, 0.0039729700000000 ] - [ 0.0097852400000000, -0.0022702000000000, 0.0127662400000000 ] - [ -0.0136949700000000, 0.0033617700000000, 0.0146149500000000 ] - [ -0.0011832500000000, -0.0010443100000000, -0.0058264700000000 ] - [ -0.0000164000000000, -0.0002578200000000, 0.0042515500000000 ] - [ -0.0036529200000000, -0.0018064000000000, 0.0044632800000000 ] - [ 0.0004598500000000, -0.0003638100000000, -0.0014336600000000 ] - [ 0.0005754100000000, 0.0001925200000000, -0.0088824300000000 ] - [ 0.0001717300000000, -0.0002378000000000, 0.0048477400000000 ] - [ -0.0951335000000000, 0.0720126300000000, -0.1814368800000000 ] - [ 0.0004241500000000, -0.0003980300000000, 0.0043878700000000 ] - [ -0.0024340300000000, -0.0003387300000000, 0.0046635800000000 ] - [ 0.0197699900000000, 0.0037968200000000, 0.0114857600000000 ] - [ -0.0010353900000000, 0.0016023700000000, 0.0046672800000000 ] - [ 0.0072335100000000, -0.0169140900000000, 0.0114919600000000 ] - [ -0.0044218200000000, 0.0021220500000000, -0.0077878600000000 ] - [ -0.0006630900000000, 0.0002332800000000, 0.0035021100000000 ] - [ 0.0014628700000000, 0.0003908300000000, 0.0041438000000000 ] - [ -0.0010831300000000, -0.0008325900000000, -0.0018176300000000 ] - [ 0.0000907600000000, -0.0004598100000000, 0.0013238500000000 ] - [ 0.0010912300000000, 0.0020228300000000, -0.0021298200000000 ] - [ 0.0020413800000000, -0.0010367900000000, -0.0069333200000000 ] - [ -0.0001727400000000, 0.0007500700000000, 0.0044362300000000 ] - [ 0.0000054500000000, 0.0003491100000000, -0.0025311300000000 ] - [ 0.0007026900000000, -0.0005270800000000, 0.0025506500000000 ] - [ -0.0017471100000000, -0.0001976300000000, -0.0052473300000000 ] - [ 0.0002557800000000, -0.0008482200000000, 0.0055953100000000 ] - [ 0.0007356400000000, -0.0003244700000000, -0.0083552600000000 ] - [ 0.0878437700000000, -0.0446243100000000, 0.1094427200000000 ] - [ -0.0067424700000000, -0.0077069300000000, 0.0016976200000000 ] - [ 0.0035549200000000, 0.0034010100000000, -0.0061462700000000 ] - [ 0.0037852100000000, -0.0054415300000000, 0.0131747300000000 ] - [ 0.0000068300000000, -0.0041841500000000, -0.0067219200000000 ] - [ 0.0021017200000000, 0.0000297800000000, 0.0021628800000000 ] - [ -0.0031424700000000, 0.0014009100000000, -0.0045401200000000 ] - [ -0.0006861000000000, 0.0000689600000000, 0.0031969100000000 ] - [ -0.0006775800000000, 0.0001996600000000, -0.0059381300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0049128900000000, -0.0002919100000000, -0.0279427000000000 ] - [ -0.0003099000000000, 0.0006418800000000, 0.0061919500000000 ] - [ 0.0003999900000000, 0.0003497600000000, 0.0038322700000000 ] - [ -0.0018215600000000, -0.0040813000000000, -0.0065908200000000 ] - [ -0.0000913800000000, -0.0003755800000000, -0.0026358100000000 ] - [ -0.0002592500000000, -0.0001970900000000, 0.0024603000000000 ] - [ -0.0010063600000000, -0.0004244900000000, 0.0034182000000000 ] - [ 0.0020937100000000, 0.0046844600000000, -0.0058739500000000 ] - [ -0.0018212900000000, 0.0000875100000000, -0.0012120100000000 ] - [ -0.0003080100000000, 0.0013565200000000, 0.0010831300000000 ] - [ 0.0030411200000000, 0.0014559700000000, 0.0047889800000000 ] - [ 0.0000349200000000, -0.0008023900000000, -0.0041281800000000 ] - [ -0.0099673000000000, 0.0022802100000000, -0.0127593300000000 ] - [ 0.0134831000000000, -0.0033428900000000, -0.0143097200000000 ] - [ 0.0012221400000000, 0.0010634300000000, 0.0057116500000000 ] - [ 0.0000471600000000, 0.0002237200000000, -0.0044079500000000 ] - [ 0.0036704400000000, 0.0018138000000000, -0.0042914400000000 ] - [ -0.0004609600000000, 0.0003521800000000, 0.0016005700000000 ] - [ -0.0004100000000000, -0.0001693500000000, 0.0087189500000000 ] - [ -0.0001738500000000, 0.0002299600000000, -0.0050314600000000 ] - [ 0.0918530500000000, -0.0706813500000000, 0.1797689600000000 ] - [ -0.0003502800000000, 0.0003323700000000, -0.0044067200000000 ] - [ 0.0024013700000000, 0.0002780800000000, -0.0046840200000000 ] - [ -0.0195508900000000, -0.0038063100000000, -0.0113646500000000 ] - [ 0.0011098700000000, -0.0015558000000000, -0.0046814400000000 ] - [ -0.0070612300000000, 0.0167289300000000, -0.0113583000000000 ] - [ 0.0042396500000000, -0.0019829500000000, 0.0077468700000000 ] - [ 0.0005913200000000, -0.0001721700000000, -0.0035208900000000 ] - [ -0.0015405200000000, -0.0004608000000000, -0.0041448700000000 ] - [ 0.0010012500000000, 0.0007593600000000, 0.0018126900000000 ] - [ -0.0000243100000000, 0.0005257900000000, -0.0013007300000000 ] - [ -0.0010091000000000, -0.0019456600000000, 0.0021227700000000 ] - [ -0.0020430600000000, 0.0010419900000000, 0.0069418600000000 ] - [ 0.0001038100000000, -0.0006711400000000, -0.0044532200000000 ] - [ 0.0000496300000000, -0.0004155100000000, 0.0025167600000000 ] - [ -0.0006388700000000, 0.0004520800000000, -0.0025650600000000 ] - [ 0.0017612300000000, 0.0001915800000000, 0.0052425800000000 ] - [ -0.0002612400000000, 0.0008626800000000, -0.0055476200000000 ] - [ -0.0007437200000000, 0.0003283400000000, 0.0083708600000000 ] - [ -0.0838240600000000, 0.0425838000000000, -0.1075909500000000 ] - [ 0.0066015000000000, 0.0076054700000000, -0.0018610300000000 ] - [ -0.0035867100000000, -0.0033513000000000, 0.0061715100000000 ] - [ -0.0037569100000000, 0.0061502900000000, -0.0135670300000000 ] - [ 0.0000353500000000, 0.0042119800000000, 0.0067161500000000 ] - [ -0.0021632500000000, -0.0000928800000000, -0.0022285800000000 ] - [ 0.0030928000000000, -0.0014433300000000, 0.0045341700000000 ] - [ 0.0007243900000000, -0.0000923500000000, -0.0032579300000000 ] - [ 0.0007133100000000, -0.0002356100000000, 0.0059652500000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006542400000000, 0.0000002900000000, -0.0003187200000000 ] - [ 0.0005986400000000, -0.0142828500000000, 0.0011150800000000 ] - [ 0.0329678000000000, 0.0091789500000000, 0.0002571300000000 ] - [ 0.0002838100000000, -0.0003293300000000, 0.0011657900000000 ] - [ -0.0006479500000000, 0.0000031700000000, 0.0002700300000000 ] - [ 0.0006919500000000, -0.0143127400000000, -0.0011791200000000 ] - [ 0.0327341800000000, 0.0089875500000000, -0.0001010800000000 ] - [ 0.0002926000000000, -0.0003309000000000, -0.0011432500000000 ] - [ 0.0056621700000000, 0.0039053100000000, 0.0036753000000000 ] - [ 0.0003648700000000, 0.0020402700000000, -0.0019607900000000 ] - [ -0.0057910500000000, -0.0003174300000000, 0.0038307100000000 ] - [ -0.0118284900000000, -0.0040362200000000, -0.0099522900000000 ] - [ 0.0056499700000000, 0.0038765200000000, -0.0035454000000000 ] - [ 0.0003330800000000, 0.0019853900000000, 0.0020793400000000 ] - [ -0.0057147200000000, -0.0003659400000000, -0.0039327600000000 ] - [ -0.0118916300000000, -0.0041721800000000, 0.0099442700000000 ] - [ -0.0195034500000000, 0.0018414600000000, 0.0000446200000000 ] - [ -0.0025261700000000, 0.0002448100000000, 0.0001103300000000 ] - [ 0.0056199800000000, -0.0023609100000000, -0.0000849700000000 ] - [ 0.0044289900000000, 0.0104791700000000, -0.0000987900000000 ] - [ -0.0013842400000000, -0.0000869300000000, -0.0017606700000000 ] - [ -0.0033021400000000, 0.0005607000000000, 0.0002460900000000 ] - [ -0.0082058100000000, -0.0055930200000000, 0.0008493700000000 ] - [ -0.0009290200000000, -0.0005192600000000, 0.0002144400000000 ] - [ -0.0081267400000000, -0.0055663200000000, -0.0008628900000000 ] - [ -0.0008581900000000, -0.0004872000000000, -0.0001727800000000 ] - [ -0.0014348200000000, -0.0000269800000000, 0.0017464800000000 ] - [ -0.0033837800000000, 0.0006261100000000, -0.0002729900000000 ] - [ 0.1395526400000000, 0.0538614700000000, 0.0886427200000000 ] - [ 0.0011907300000000, -0.0004890500000000, 0.0007518000000000 ] - [ 0.1346176700000000, 0.0505597800000000, -0.0830694200000000 ] - [ 0.0012146400000000, -0.0004269700000000, -0.0007289200000000 ] - [ 0.0025839400000000, 0.0005525500000000, -0.0003285800000000 ] - [ 0.0602750400000000, -0.0543768000000000, -0.0439771400000000 ] - [ 0.0026395700000000, 0.0005105200000000, 0.0003228700000000 ] - [ 0.0606265800000000, -0.0534318100000000, 0.0432055500000000 ] - [ -0.4442021100000000, -0.0000513300000000, -0.0049529100000000 ] - [ -0.0028342100000000, -0.0000008800000000, -0.0000070600000000 ] - [ 0.0076304800000000, 0.0066097500000000, 0.0000097500000000 ] - [ 0.0034266200000000, -0.0001635300000000, -0.0000112000000000 ] - [ -0.0061417900000000, 0.0160021300000000, 0.0128148800000000 ] - [ -0.0094350100000000, 0.0016569500000000, -0.0017189400000000 ] - [ 0.0145472100000000, -0.0094171600000000, 0.0117742300000000 ] - [ 0.0158188500000000, -0.0052877400000000, -0.0101770000000000 ] - [ 0.0145282300000000, -0.0094332900000000, -0.0116952300000000 ] - [ 0.0159021700000000, -0.0052232000000000, 0.0100692100000000 ] - [ -0.0061056700000000, 0.0160195400000000, -0.0128178400000000 ] - [ -0.0092811800000000, 0.0015876100000000, 0.0017307500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008217200000000, -0.0005175600000000, 0.0065207000000000 ] - [ -0.0041539600000000, 0.0129285100000000, -0.0194232600000000 ] - [ 0.0128647000000000, 0.0041495900000000, -0.0193461500000000 ] - [ -0.0005134900000000, -0.0007989400000000, 0.0065399100000000 ] - [ -0.0008217200000000, 0.0005175600000000, 0.0065207000000000 ] - [ 0.0041539600000000, -0.0129285100000000, -0.0194232600000000 ] - [ -0.0128647000000000, -0.0041495900000000, -0.0193461500000000 ] - [ 0.0005134900000000, 0.0007989400000000, 0.0065399100000000 ] - [ 0.0030952200000000, -0.0051177200000000, 0.0080193300000000 ] - [ -0.0004328800000000, 0.0010339600000000, -0.0068230100000000 ] - [ 0.0010003000000000, 0.0004849400000000, -0.0069238500000000 ] - [ -0.0051068000000000, -0.0030291800000000, 0.0078748400000000 ] - [ -0.0030952200000000, 0.0051177200000000, 0.0080193300000000 ] - [ 0.0004328800000000, -0.0010339600000000, -0.0068230100000000 ] - [ -0.0010003000000000, -0.0004849400000000, -0.0069238500000000 ] - [ 0.0051068000000000, 0.0030291800000000, 0.0078748400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048026900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065406400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067127500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046196600000000 ] - [ -0.0010408600000000, 0.0009770200000000, -0.0052500000000000 ] - [ 0.0052159300000000, -0.0057162600000000, 0.0055614200000000 ] - [ 0.0056245000000000, 0.0051144900000000, 0.0055827100000000 ] - [ -0.0010449900000000, -0.0011174800000000, -0.0052355900000000 ] - [ -0.0056245000000000, -0.0051144900000000, 0.0055827100000000 ] - [ 0.0010449900000000, 0.0011174800000000, -0.0052355900000000 ] - [ 0.0010408600000000, -0.0009770200000000, -0.0052500000000000 ] - [ -0.0052159300000000, 0.0057162600000000, 0.0055614200000000 ] - [ 0.0896524600000000, 0.0431262600000000, 0.1095352300000000 ] - [ 0.0003357400000000, 0.0000238600000000, -0.0083457500000000 ] - [ -0.0896524600000000, -0.0431262600000000, 0.1095352300000000 ] - [ -0.0003357400000000, -0.0000238600000000, -0.0083457500000000 ] - [ -0.0001115800000000, 0.0004403400000000, -0.0083780400000000 ] - [ -0.0411091800000000, 0.0856715300000000, 0.1075018100000000 ] - [ 0.0001115800000000, -0.0004403400000000, -0.0083780400000000 ] - [ 0.0411091800000000, -0.0856715300000000, 0.1075018100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4530125200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0167944000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0176856600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0094001500000000 ] - [ 0.0025625700000000, 0.0155661000000000, 0.0125100000000000 ] - [ -0.0087849200000000, -0.0095713200000000, 0.0108530200000000 ] - [ 0.0096892200000000, -0.0087579900000000, 0.0108318800000000 ] - [ -0.0155133800000000, 0.0025192200000000, 0.0125621400000000 ] - [ -0.0096892200000000, 0.0087579900000000, 0.0108318800000000 ] - [ 0.0155133800000000, -0.0025192200000000, 0.0125621400000000 ] - [ -0.0025625700000000, -0.0155661000000000, 0.0125100000000000 ] - [ 0.0087849200000000, 0.0095713200000000, 0.0108530200000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0146569800000000, -0.0045859000000000, -0.0017255200000000 ] - [ -0.0038038500000000, -0.0002175400000000, 0.0015963600000000 ] - [ -0.0016296100000000, -0.0148667900000000, -0.0116780600000000 ] - [ -0.0002656400000000, -0.0022926900000000, 0.0125167300000000 ] - [ 0.0133436200000000, -0.0016400600000000, -0.0125603100000000 ] - [ 0.0040996800000000, -0.0008797000000000, 0.0160644900000000 ] - [ 0.0033270800000000, 0.0000798700000000, -0.0007362700000000 ] - [ 0.0034060400000000, 0.0003035400000000, -0.0004757500000000 ] - [ 0.0029327000000000, -0.0007609300000000, -0.0014562600000000 ] - [ -0.0023859500000000, 0.0001636400000000, 0.0048958200000000 ] - [ -0.0067323000000000, 0.0006758100000000, 0.0008344700000000 ] - [ -0.0018951200000000, 0.0000726200000000, 0.0005885700000000 ] - [ 0.0177163500000000, 0.0059707100000000, -0.0027126100000000 ] - [ 0.0043489800000000, 0.0014056200000000, 0.0018882700000000 ] - [ 0.0146520700000000, -0.0019638000000000, 0.0050211400000000 ] - [ 0.0010527900000000, 0.0025310700000000, 0.0041807300000000 ] - [ -0.0036783300000000, 0.0042256800000000, 0.0010814000000000 ] - [ -0.0026009200000000, 0.0013526200000000, -0.0029472800000000 ] - [ 0.0202115300000000, -0.0058231700000000, -0.0116075700000000 ] - [ 0.0022654300000000, 0.0018840500000000, -0.0050286600000000 ] - [ 0.0047970000000000, -0.0066444700000000, -0.0066066200000000 ] - [ 0.0020948600000000, -0.0045694800000000, 0.0035700100000000 ] - [ -0.0080148900000000, -0.0032440300000000, -0.0000399200000000 ] - [ -0.0037445900000000, -0.0005849600000000, -0.0014064500000000 ] - [ 0.0164052700000000, -0.0004200400000000, -0.0062328000000000 ] - [ -0.0013585600000000, -0.0004316200000000, -0.0041938800000000 ] - [ -0.0118439500000000, 0.0007943100000000, 0.0006514200000000 ] - [ -0.0075707900000000, -0.0002490100000000, 0.0006857500000000 ] - [ 0.0135635400000000, 0.0058965300000000, 0.0037593000000000 ] - [ 0.0054249300000000, 0.0000270400000000, -0.0000102700000000 ] - [ -0.0005132900000000, -0.0007199100000000, -0.0021127700000000 ] - [ -0.0014119200000000, -0.0028375600000000, 0.0031289200000000 ] - [ 0.0073241800000000, 0.0013210900000000, 0.0000756600000000 ] - [ 0.0015676000000000, 0.0007378700000000, 0.0001707900000000 ] - [ -0.0006532200000000, -0.0084989000000000, 0.0076876100000000 ] - [ 0.0012254400000000, -0.0024237500000000, -0.0033790000000000 ] - [ -0.0060211500000000, 0.0052441300000000, 0.0025786800000000 ] - [ -0.0093438300000000, 0.0094110600000000, -0.0087704000000000 ] - [ 0.0158943400000000, 0.0160619400000000, -0.0156309000000000 ] - [ 0.0145023600000000, 0.0016815400000000, 0.0096735800000000 ] - [ -0.1422696700000000, 0.0350771800000000, 0.0246438900000000 ] - [ -0.0067151000000000, 0.0014386100000000, -0.0011344700000000 ] - [ -0.0038428200000000, -0.0043706600000000, -0.0045209600000000 ] - [ -0.0016547500000000, -0.0005464100000000, -0.0003293600000000 ] - [ 0.0411436800000000, 0.0042298100000000, -0.0000535100000000 ] - [ 0.0057737300000000, 0.0005379100000000, -0.0005169400000000 ] - [ 0.0230745900000000, -0.0312043200000000, 0.0018069800000000 ] - [ 0.0024594300000000, -0.0013485700000000, -0.0012339900000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0146523500000000, 0.0045445700000000, 0.0016392400000000 ] - [ 0.0038027800000000, 0.0002340800000000, -0.0015229300000000 ] - [ 0.0014919000000000, 0.0147313300000000, 0.0116497000000000 ] - [ 0.0002616200000000, 0.0022727000000000, -0.0124451800000000 ] - [ -0.0133290800000000, 0.0016752800000000, 0.0126693300000000 ] - [ -0.0041116100000000, 0.0008780500000000, -0.0162780100000000 ] - [ -0.0033102400000000, -0.0000597700000000, 0.0007547100000000 ] - [ -0.0034048500000000, -0.0003068800000000, 0.0005206800000000 ] - [ -0.0042863600000000, 0.0008387000000000, 0.0010504800000000 ] - [ 0.0024134800000000, -0.0001385300000000, -0.0047701200000000 ] - [ 0.0067320300000000, -0.0006322000000000, -0.0009907900000000 ] - [ 0.0018489000000000, -0.0000331100000000, -0.0007027700000000 ] - [ -0.0178210700000000, -0.0058401900000000, 0.0028044600000000 ] - [ -0.0043787600000000, -0.0014517300000000, -0.0017368000000000 ] - [ -0.0139160800000000, 0.0012528600000000, -0.0046857500000000 ] - [ -0.0009857300000000, -0.0025450300000000, -0.0043047000000000 ] - [ 0.0037150500000000, -0.0041732200000000, -0.0008795900000000 ] - [ 0.0026057600000000, -0.0013488700000000, 0.0031451700000000 ] - [ -0.0206734800000000, 0.0062985900000000, 0.0120610700000000 ] - [ -0.0023142200000000, -0.0019115800000000, 0.0048614800000000 ] - [ -0.0045092100000000, 0.0067201700000000, 0.0067311600000000 ] - [ -0.0020150300000000, 0.0044721000000000, -0.0035791200000000 ] - [ 0.0079635500000000, 0.0031475700000000, 0.0000900500000000 ] - [ 0.0037146300000000, 0.0005306500000000, 0.0014440200000000 ] - [ -0.0151582800000000, 0.0004688300000000, 0.0053742900000000 ] - [ 0.0014310300000000, 0.0004658800000000, 0.0042080000000000 ] - [ 0.0117861700000000, -0.0007726700000000, -0.0007636700000000 ] - [ 0.0075348400000000, 0.0003115400000000, -0.0007110600000000 ] - [ -0.0135620100000000, -0.0060014300000000, -0.0037766400000000 ] - [ -0.0054670300000000, -0.0000757900000000, 0.0000247000000000 ] - [ 0.0004936400000000, 0.0007851300000000, 0.0021576100000000 ] - [ 0.0014523700000000, 0.0028984300000000, -0.0030993000000000 ] - [ -0.0073886700000000, -0.0012548300000000, -0.0000927500000000 ] - [ -0.0016446600000000, -0.0007072400000000, -0.0002723700000000 ] - [ 0.0003927400000000, 0.0083990200000000, -0.0076298200000000 ] - [ -0.0012172900000000, 0.0024176200000000, 0.0033657200000000 ] - [ 0.0062257700000000, -0.0052675900000000, -0.0025020100000000 ] - [ 0.0093696100000000, -0.0094402400000000, 0.0087718100000000 ] - [ -0.0158262700000000, -0.0159634100000000, 0.0154501300000000 ] - [ -0.0145726600000000, -0.0015640600000000, -0.0095871900000000 ] - [ 0.1424603600000000, -0.0352400100000000, -0.0244768200000000 ] - [ 0.0066952500000000, -0.0014228800000000, 0.0011124200000000 ] - [ 0.0036977700000000, 0.0043459300000000, 0.0044948800000000 ] - [ 0.0016407200000000, 0.0005533400000000, 0.0003498400000000 ] - [ -0.0411856200000000, -0.0044838200000000, 0.0001268700000000 ] - [ -0.0057799800000000, -0.0005605500000000, 0.0005233300000000 ] - [ -0.0230961100000000, 0.0316032800000000, -0.0017763200000000 ] - [ -0.0024280200000000, 0.0013499700000000, 0.0012025700000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012868100000000, 0.0142650400000000, 0.0118345200000000 ] - [ 0.0004510800000000, -0.0071601100000000, 0.0076025700000000 ] - [ -0.0124940000000000, 0.0124940000000000, 0.0129378000000000 ] - [ 0.0057381600000000, -0.0057381600000000, 0.0091302000000000 ] - [ -0.0142650400000000, -0.0012868100000000, 0.0118345200000000 ] - [ 0.0071601100000000, -0.0004510800000000, 0.0076025700000000 ] - [ 0.0002299200000000, -0.0002299200000000, 0.0022670100000000 ] - [ -0.0003019800000000, 0.0003019800000000, 0.0000138700000000 ] - [ -0.0014592000000000, 0.0009278600000000, 0.0156964400000000 ] - [ 0.0017433300000000, 0.0002325200000000, -0.0090214500000000 ] - [ -0.0000273500000000, 0.0000273500000000, 0.0042505400000000 ] - [ -0.0001910000000000, 0.0001910000000000, -0.0035646000000000 ] - [ -0.0009278600000000, 0.0014592000000000, 0.0156964400000000 ] - [ -0.0002325200000000, -0.0017433300000000, -0.0090214500000000 ] - [ 0.0037338400000000, -0.0037338400000000, 0.0185428700000000 ] - [ 0.0018759500000000, -0.0018759500000000, -0.0085820400000000 ] - [ 0.0031050900000000, -0.0031050900000000, 0.0044499700000000 ] - [ -0.0010160000000000, 0.0010160000000000, -0.0043731000000000 ] - [ -0.0117031600000000, 0.0117031600000000, 0.0311360000000000 ] - [ -0.0028346800000000, 0.0028346800000000, -0.0104407500000000 ] - [ -0.0068683300000000, -0.0090666500000000, 0.0018602000000000 ] - [ 0.0006439100000000, 0.0035655600000000, -0.0061809800000000 ] - [ 0.0029170700000000, 0.0049622400000000, 0.0021956600000000 ] - [ -0.0025076900000000, -0.0017297100000000, -0.0045133800000000 ] - [ -0.0051851700000000, 0.0007613300000000, 0.0131417300000000 ] - [ -0.0020765300000000, 0.0010633200000000, -0.0067150900000000 ] - [ 0.0011691000000000, 0.0007814900000000, 0.0032347100000000 ] - [ 0.0016231600000000, 0.0007188600000000, -0.0059905900000000 ] - [ -0.0007613300000000, 0.0051851700000000, 0.0131417300000000 ] - [ -0.0010633200000000, 0.0020765300000000, -0.0067150900000000 ] - [ -0.0049622400000000, -0.0029170700000000, 0.0021956600000000 ] - [ 0.0017297100000000, 0.0025076900000000, -0.0045133800000000 ] - [ -0.0007814900000000, -0.0011691000000000, 0.0032347100000000 ] - [ -0.0007188600000000, -0.0016231600000000, -0.0059905900000000 ] - [ 0.0090666500000000, 0.0068683300000000, 0.0018602000000000 ] - [ -0.0035655600000000, -0.0006439100000000, -0.0061809800000000 ] - [ 0.0128235200000000, 0.0100784400000000, 0.0125608100000000 ] - [ -0.0017545800000000, -0.0117732200000000, 0.0108288300000000 ] - [ -0.0100784400000000, -0.0128235200000000, 0.0125608100000000 ] - [ 0.0117732200000000, 0.0017545800000000, 0.0108288300000000 ] - [ 0.0245928400000000, -0.0245928400000000, -0.1317479100000000 ] - [ -0.0011369400000000, 0.0011369400000000, 0.0185900200000000 ] - [ -0.0045121700000000, -0.0000704900000000, -0.0216950700000000 ] - [ -0.0003169300000000, -0.0005056500000000, 0.0103641800000000 ] - [ 0.0000704900000000, 0.0045121700000000, -0.0216950700000000 ] - [ 0.0005056500000000, 0.0003169300000000, 0.0103641800000000 ] - [ -0.0017179200000000, 0.0017179200000000, -0.0246838700000000 ] - [ 0.0012206800000000, -0.0012206800000000, 0.0116677900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012781500000000, -0.0141104900000000, -0.0118199700000000 ] - [ -0.0004346000000000, 0.0072976200000000, -0.0076004200000000 ] - [ 0.0126044800000000, -0.0126044800000000, -0.0129451900000000 ] - [ -0.0056637900000000, 0.0056637900000000, -0.0091067500000000 ] - [ 0.0141104900000000, 0.0012781500000000, -0.0118199700000000 ] - [ -0.0072976200000000, 0.0004346000000000, -0.0076004200000000 ] - [ -0.0002221700000000, 0.0002221700000000, -0.0022198100000000 ] - [ 0.0003088700000000, -0.0003088700000000, -0.0000162600000000 ] - [ 0.0011978200000000, -0.0008531800000000, -0.0157221000000000 ] - [ -0.0016837400000000, -0.0001964100000000, 0.0091634800000000 ] - [ 0.0000019700000000, -0.0000019700000000, -0.0043653600000000 ] - [ 0.0001534100000000, -0.0001534100000000, 0.0034103100000000 ] - [ 0.0008531800000000, -0.0011978200000000, -0.0157221000000000 ] - [ 0.0001964100000000, 0.0016837400000000, 0.0091634800000000 ] - [ -0.0033876100000000, 0.0033876100000000, -0.0184981800000000 ] - [ -0.0018571800000000, 0.0018571800000000, 0.0084274100000000 ] - [ -0.0031100600000000, 0.0031100600000000, -0.0042878200000000 ] - [ 0.0010062600000000, -0.0010062600000000, 0.0045823200000000 ] - [ 0.0108480700000000, -0.0108480700000000, -0.0303148300000000 ] - [ 0.0029019900000000, -0.0029019900000000, 0.0103162400000000 ] - [ 0.0069609500000000, 0.0090761300000000, -0.0017052800000000 ] - [ -0.0005947900000000, -0.0036492600000000, 0.0061324500000000 ] - [ -0.0029903900000000, -0.0050324700000000, -0.0021898800000000 ] - [ 0.0024446500000000, 0.0016488700000000, 0.0045626200000000 ] - [ 0.0059135500000000, -0.0007211200000000, -0.0135994200000000 ] - [ 0.0020932500000000, -0.0009912400000000, 0.0067298900000000 ] - [ -0.0012298600000000, -0.0007119700000000, -0.0032253200000000 ] - [ -0.0016727100000000, -0.0006435800000000, 0.0059069200000000 ] - [ 0.0007211200000000, -0.0059135500000000, -0.0135994200000000 ] - [ 0.0009912400000000, -0.0020932500000000, 0.0067298900000000 ] - [ 0.0050324700000000, 0.0029903900000000, -0.0021898800000000 ] - [ -0.0016488700000000, -0.0024446500000000, 0.0045626200000000 ] - [ 0.0007119700000000, 0.0012298600000000, -0.0032253200000000 ] - [ 0.0006435800000000, 0.0016727100000000, 0.0059069200000000 ] - [ -0.0090761300000000, -0.0069609500000000, -0.0017052800000000 ] - [ 0.0036492600000000, 0.0005947900000000, 0.0061324500000000 ] - [ -0.0128088800000000, -0.0101678000000000, -0.0125121800000000 ] - [ 0.0016948900000000, 0.0116951300000000, -0.0108558800000000 ] - [ 0.0101678000000000, 0.0128088800000000, -0.0125121800000000 ] - [ -0.0116951300000000, -0.0016948900000000, -0.0108558800000000 ] - [ -0.0245465000000000, 0.0245465000000000, 0.1314912300000000 ] - [ 0.0011052900000000, -0.0011052900000000, -0.0185775500000000 ] - [ 0.0045117400000000, 0.0001164400000000, 0.0216599100000000 ] - [ 0.0003682200000000, 0.0005427100000000, -0.0103562000000000 ] - [ -0.0001164400000000, -0.0045117400000000, 0.0216599100000000 ] - [ -0.0005427100000000, -0.0003682200000000, -0.0103562000000000 ] - [ 0.0018732400000000, -0.0018732400000000, 0.0246433300000000 ] - [ -0.0012088300000000, 0.0012088300000000, -0.0116763400000000 ]