# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c8ca7e3-e7c0-4e20-b8a4-0e15d45e04dc/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 Rb2Ca2(SO4)3 / P2_13 (198) / materials id 558752](https://mdr.nims.go.jp/datasets/32fc578c-54be-4dc0-b466-7d23f01d5d01) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.605242550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.605242550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.605242550000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.549677380000000, 0.450322620000000, 0.950322620000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.685467830000000, 0.185467830000000, 0.314532170000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.450322620000000, 0.950322620000000, 0.549677380000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.814532170000000, 0.814532170000000, 0.814532170000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.049677380000000, 0.049677380000000, 0.049677380000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.950322620000000, 0.549677380000000, 0.450322620000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.314532170000000, 0.685467830000000, 0.185467830000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.185467830000000, 0.314532170000000, 0.685467830000000 ] mass: 85.467800 - symbol: Ca # 9 coordinates: [ 0.168535440000000, 0.668535440000000, 0.831464560000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.831464560000000, 0.168535440000000, 0.668535440000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.407387550000000, 0.092612450000000, 0.907387550000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.668535440000000, 0.831464560000000, 0.168535440000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.092612450000000, 0.907387550000000, 0.407387550000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.592612450000000, 0.592612450000000, 0.592612450000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.907387550000000, 0.407387550000000, 0.092612450000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.331464560000000, 0.331464560000000, 0.331464560000000 ] mass: 40.078000 - symbol: S # 17 coordinates: [ 0.624908830000000, 0.511362280000000, 0.276540530000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.276540530000000, 0.624908830000000, 0.511362280000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.511362280000000, 0.276540530000000, 0.624908830000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.223459470000000, 0.375091170000000, 0.011362280000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.375091170000000, 0.011362280000000, 0.223459470000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.875091170000000, 0.488637720000000, 0.776540530000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.723459470000000, 0.124908830000000, 0.988637720000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.011362280000000, 0.223459470000000, 0.375091170000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.776540530000000, 0.875091170000000, 0.488637720000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.124908830000000, 0.988637720000000, 0.723459470000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.488637720000000, 0.776540530000000, 0.875091170000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.988637720000000, 0.723459470000000, 0.124908830000000 ] mass: 32.065000 - symbol: O # 29 coordinates: [ 0.407878320000000, 0.142540230000000, 0.258092350000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.038873940000000, 0.810428270000000, 0.222182740000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.907879190000000, 0.826667960000000, 0.493897980000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.907878320000000, 0.357459770000000, 0.741907650000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.310428270000000, 0.277817260000000, 0.961126060000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.173332040000000, 0.993897980000000, 0.592120810000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.189571730000000, 0.722182740000000, 0.461126060000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.010883690000000, 0.068688340000000, 0.735967110000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.735967110000000, 0.010883690000000, 0.068688340000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.857459770000000, 0.758092350000000, 0.092121680000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.758092350000000, 0.092121680000000, 0.857459770000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.826667960000000, 0.493897980000000, 0.907879190000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.241907650000000, 0.592121680000000, 0.642540230000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.493897980000000, 0.907879190000000, 0.826667960000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.741907650000000, 0.907878320000000, 0.357459770000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.142540230000000, 0.258092350000000, 0.407878320000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.689571730000000, 0.777817260000000, 0.538873940000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.568688340000000, 0.764032890000000, 0.989116310000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.592120810000000, 0.173332040000000, 0.993897980000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.092120810000000, 0.326667960000000, 0.006102020000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.506102020000000, 0.407879190000000, 0.673332040000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.326667960000000, 0.006102020000000, 0.092120810000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.673332040000000, 0.506102020000000, 0.407879190000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.810428270000000, 0.222182740000000, 0.038873940000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.461126060000000, 0.189571730000000, 0.722182740000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.006102020000000, 0.092120810000000, 0.326667960000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.777817260000000, 0.538873940000000, 0.689571730000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.538873940000000, 0.689571730000000, 0.777817260000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.642540230000000, 0.241907650000000, 0.592121680000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.431311660000000, 0.264032890000000, 0.510883690000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.961126060000000, 0.310428270000000, 0.277817260000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.722182740000000, 0.461126060000000, 0.189571730000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.993897980000000, 0.592120810000000, 0.173332040000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.407879190000000, 0.673332040000000, 0.506102020000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.931311660000000, 0.235967110000000, 0.489116310000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.222182740000000, 0.038873940000000, 0.810428270000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.592121680000000, 0.642540230000000, 0.241907650000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.068688340000000, 0.735967110000000, 0.010883690000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.277817260000000, 0.961126060000000, 0.310428270000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.258092350000000, 0.407878320000000, 0.142540230000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.764032890000000, 0.989116310000000, 0.568688340000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.989116310000000, 0.568688340000000, 0.764032890000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.235967110000000, 0.489116310000000, 0.931311660000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.092121680000000, 0.857459770000000, 0.758092350000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.264032890000000, 0.510883690000000, 0.431311660000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.357459770000000, 0.741907650000000, 0.907878320000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.510883690000000, 0.431311660000000, 0.264032890000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.489116310000000, 0.931311660000000, 0.235967110000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094292987198110, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.094292987198110, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094292987198110 ] # c*unit_cell: lattice: - [ 10.605242550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.605242550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.605242550000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.549677380000000, 0.450322620000000, 0.950322620000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.685467830000000, 0.185467830000000, 0.314532170000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.450322620000000, 0.950322620000000, 0.549677380000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.814532170000000, 0.814532170000000, 0.814532170000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.049677380000000, 0.049677380000000, 0.049677380000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.950322620000000, 0.549677380000000, 0.450322620000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.314532170000000, 0.685467830000000, 0.185467830000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.185467830000000, 0.314532170000000, 0.685467830000000 ] mass: 85.467800 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.168535440000000, 0.668535440000000, 0.831464560000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.831464560000000, 0.168535440000000, 0.668535440000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.407387550000000, 0.092612450000000, 0.907387550000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.668535440000000, 0.831464560000000, 0.168535440000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.092612450000000, 0.907387550000000, 0.407387550000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.592612450000000, 0.592612450000000, 0.592612450000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.907387550000000, 0.407387550000000, 0.092612450000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.331464560000000, 0.331464560000000, 0.331464560000000 ] mass: 40.078000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.624908830000000, 0.511362280000000, 0.276540530000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.276540530000000, 0.624908830000000, 0.511362280000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.511362280000000, 0.276540530000000, 0.624908830000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.223459470000000, 0.375091170000000, 0.011362280000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.375091170000000, 0.011362280000000, 0.223459470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.875091170000000, 0.488637720000000, 0.776540530000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.723459470000000, 0.124908830000000, 0.988637720000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.011362280000000, 0.223459470000000, 0.375091170000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.776540530000000, 0.875091170000000, 0.488637720000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.124908830000000, 0.988637720000000, 0.723459470000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.488637720000000, 0.776540530000000, 0.875091170000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.988637720000000, 0.723459470000000, 0.124908830000000 ] mass: 32.065000 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.407878320000000, 0.142540230000000, 0.258092350000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.038873940000000, 0.810428270000000, 0.222182740000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.907879190000000, 0.826667960000000, 0.493897980000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.907878320000000, 0.357459770000000, 0.741907650000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.310428270000000, 0.277817260000000, 0.961126060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.173332040000000, 0.993897980000000, 0.592120810000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.189571730000000, 0.722182740000000, 0.461126060000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.010883690000000, 0.068688340000000, 0.735967110000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.735967110000000, 0.010883690000000, 0.068688340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.857459770000000, 0.758092350000000, 0.092121680000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.758092350000000, 0.092121680000000, 0.857459770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.826667960000000, 0.493897980000000, 0.907879190000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.241907650000000, 0.592121680000000, 0.642540230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.493897980000000, 0.907879190000000, 0.826667960000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.741907650000000, 0.907878320000000, 0.357459770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.142540230000000, 0.258092350000000, 0.407878320000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.689571730000000, 0.777817260000000, 0.538873940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.568688340000000, 0.764032890000000, 0.989116310000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.592120810000000, 0.173332040000000, 0.993897980000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.092120810000000, 0.326667960000000, 0.006102020000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.506102020000000, 0.407879190000000, 0.673332040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.326667960000000, 0.006102020000000, 0.092120810000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.673332040000000, 0.506102020000000, 0.407879190000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.810428270000000, 0.222182740000000, 0.038873940000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.461126060000000, 0.189571730000000, 0.722182740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.006102020000000, 0.092120810000000, 0.326667960000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.777817260000000, 0.538873940000000, 0.689571730000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.538873940000000, 0.689571730000000, 0.777817260000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.642540230000000, 0.241907650000000, 0.592121680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.431311660000000, 0.264032890000000, 0.510883690000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.961126060000000, 0.310428270000000, 0.277817260000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.722182740000000, 0.461126060000000, 0.189571730000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.993897980000000, 0.592120810000000, 0.173332040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.407879190000000, 0.673332040000000, 0.506102020000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.931311660000000, 0.235967110000000, 0.489116310000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.222182740000000, 0.038873940000000, 0.810428270000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.592121680000000, 0.642540230000000, 0.241907650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.068688340000000, 0.735967110000000, 0.010883690000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.277817260000000, 0.961126060000000, 0.310428270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.258092350000000, 0.407878320000000, 0.142540230000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.764032890000000, 0.989116310000000, 0.568688340000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.989116310000000, 0.568688340000000, 0.764032890000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.235967110000000, 0.489116310000000, 0.931311660000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.092121680000000, 0.857459770000000, 0.758092350000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.264032890000000, 0.510883690000000, 0.431311660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.357459770000000, 0.741907650000000, 0.907878320000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.510883690000000, 0.431311660000000, 0.264032890000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.489116310000000, 0.931311660000000, 0.235967110000000 ] mass: 15.999400 reduced_to: 76supercell: lattice: - [ 10.605242550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.605242550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.605242550000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.549677380000000, 0.450322620000000, 0.950322620000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.685467830000000, 0.185467830000000, 0.314532170000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.450322620000000, 0.950322620000000, 0.549677380000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.814532170000000, 0.814532170000000, 0.814532170000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.049677380000000, 0.049677380000000, 0.049677380000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.950322620000000, 0.549677380000000, 0.450322620000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.314532170000000, 0.685467830000000, 0.185467830000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.185467830000000, 0.314532170000000, 0.685467830000000 ] mass: 85.467800 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.168535440000000, 0.668535440000000, 0.831464560000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.831464560000000, 0.168535440000000, 0.668535440000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.407387550000000, 0.092612450000000, 0.907387550000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.668535440000000, 0.831464560000000, 0.168535440000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.092612450000000, 0.907387550000000, 0.407387550000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.592612450000000, 0.592612450000000, 0.592612450000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.907387550000000, 0.407387550000000, 0.092612450000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.331464560000000, 0.331464560000000, 0.331464560000000 ] mass: 40.078000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.624908830000000, 0.511362280000000, 0.276540530000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.276540530000000, 0.624908830000000, 0.511362280000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.511362280000000, 0.276540530000000, 0.624908830000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.223459470000000, 0.375091170000000, 0.011362280000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.375091170000000, 0.011362280000000, 0.223459470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.875091170000000, 0.488637720000000, 0.776540530000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.723459470000000, 0.124908830000000, 0.988637720000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.011362280000000, 0.223459470000000, 0.375091170000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.776540530000000, 0.875091170000000, 0.488637720000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.124908830000000, 0.988637720000000, 0.723459470000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.488637720000000, 0.776540530000000, 0.875091170000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.988637720000000, 0.723459470000000, 0.124908830000000 ] mass: 32.065000 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.407878320000000, 0.142540230000000, 0.258092350000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.038873940000000, 0.810428270000000, 0.222182740000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.907879190000000, 0.826667960000000, 0.493897980000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.907878320000000, 0.357459770000000, 0.741907650000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.310428270000000, 0.277817260000000, 0.961126060000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.173332040000000, 0.993897980000000, 0.592120810000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.189571730000000, 0.722182740000000, 0.461126060000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.010883690000000, 0.068688340000000, 0.735967110000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.735967110000000, 0.010883690000000, 0.068688340000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.857459770000000, 0.758092350000000, 0.092121680000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.758092350000000, 0.092121680000000, 0.857459770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.826667960000000, 0.493897980000000, 0.907879190000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.241907650000000, 0.592121680000000, 0.642540230000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.493897980000000, 0.907879190000000, 0.826667960000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.741907650000000, 0.907878320000000, 0.357459770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.142540230000000, 0.258092350000000, 0.407878320000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.689571730000000, 0.777817260000000, 0.538873940000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.568688340000000, 0.764032890000000, 0.989116310000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.592120810000000, 0.173332040000000, 0.993897980000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.092120810000000, 0.326667960000000, 0.006102020000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.506102020000000, 0.407879190000000, 0.673332040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.326667960000000, 0.006102020000000, 0.092120810000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.673332040000000, 0.506102020000000, 0.407879190000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.810428270000000, 0.222182740000000, 0.038873940000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.461126060000000, 0.189571730000000, 0.722182740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.006102020000000, 0.092120810000000, 0.326667960000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.777817260000000, 0.538873940000000, 0.689571730000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.538873940000000, 0.689571730000000, 0.777817260000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.642540230000000, 0.241907650000000, 0.592121680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.431311660000000, 0.264032890000000, 0.510883690000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.961126060000000, 0.310428270000000, 0.277817260000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.722182740000000, 0.461126060000000, 0.189571730000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.993897980000000, 0.592120810000000, 0.173332040000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.407879190000000, 0.673332040000000, 0.506102020000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.931311660000000, 0.235967110000000, 0.489116310000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.222182740000000, 0.038873940000000, 0.810428270000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.592121680000000, 0.642540230000000, 0.241907650000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.068688340000000, 0.735967110000000, 0.010883690000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.277817260000000, 0.961126060000000, 0.310428270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.258092350000000, 0.407878320000000, 0.142540230000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.764032890000000, 0.989116310000000, 0.568688340000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.989116310000000, 0.568688340000000, 0.764032890000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.235967110000000, 0.489116310000000, 0.931311660000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.092121680000000, 0.857459770000000, 0.758092350000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.264032890000000, 0.510883690000000, 0.431311660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.357459770000000, 0.741907650000000, 0.907878320000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.510883690000000, 0.431311660000000, 0.264032890000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.489116310000000, 0.931311660000000, 0.235967110000000 ] mass: 15.999400 reduced_to: 76displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0141174900000000, -0.0009331800000000, -0.0009787800000000 ] - [ -0.0002453600000000, -0.0002394600000000, 0.0003750400000000 ] - [ -0.0001743000000000, 0.0001051200000000, 0.0000471400000000 ] - [ 0.0000891200000000, 0.0007197300000000, -0.0002887800000000 ] - [ 0.0006861100000000, 0.0002299500000000, -0.0001048600000000 ] - [ 0.0005322500000000, 0.0000476600000000, -0.0002334500000000 ] - [ 0.0002234500000000, -0.0010451000000000, -0.0009991100000000 ] - [ 0.0011716500000000, 0.0002120600000000, 0.0009359600000000 ] - [ 0.0025980200000000, -0.0018533100000000, 0.0015147200000000 ] - [ 0.0004985500000000, -0.0013834500000000, -0.0013950100000000 ] - [ -0.0018550600000000, 0.0032202700000000, -0.0001820700000000 ] - [ -0.0010099100000000, 0.0008607300000000, -0.0000512000000000 ] - [ 0.0010597000000000, -0.0004915400000000, -0.0004383800000000 ] - [ -0.0018224900000000, 0.0007764100000000, 0.0001787100000000 ] - [ 0.0054309400000000, -0.0016579500000000, 0.0029779700000000 ] - [ -0.0002160900000000, 0.0007086300000000, -0.0013458900000000 ] - [ -0.0058159800000000, 0.0012623600000000, 0.0044039600000000 ] - [ -0.0004251600000000, -0.0003103300000000, 0.0012117600000000 ] - [ -0.0020886400000000, 0.0007859200000000, 0.0022739000000000 ] - [ 0.0120215600000000, 0.0029627500000000, -0.0031174700000000 ] - [ -0.0010746100000000, 0.0012547700000000, -0.0004933700000000 ] - [ 0.0071637600000000, 0.0000226900000000, -0.0081704800000000 ] - [ -0.0018638900000000, -0.0039306100000000, -0.0006790400000000 ] - [ 0.0019801000000000, -0.0000862100000000, -0.0004150500000000 ] - [ 0.0000745600000000, -0.0003157600000000, -0.0005616300000000 ] - [ 0.0017830200000000, -0.0003969700000000, 0.0005914200000000 ] - [ -0.0052763000000000, -0.0020353800000000, -0.0004242600000000 ] - [ 0.0017602100000000, 0.0004971400000000, 0.0004574800000000 ] - [ 0.0003595500000000, -0.0005682800000000, 0.0003397200000000 ] - [ -0.0003887100000000, -0.0000678400000000, -0.0003059300000000 ] - [ -0.0000658600000000, -0.0001522800000000, 0.0000380200000000 ] - [ -0.0015063900000000, 0.0016602400000000, 0.0016962500000000 ] - [ -0.0007288700000000, -0.0003992800000000, 0.0003173700000000 ] - [ -0.0002188800000000, -0.0000628200000000, -0.0002356500000000 ] - [ -0.0004677700000000, 0.0003072300000000, -0.0003945300000000 ] - [ -0.0010420500000000, 0.0008458400000000, -0.0001656100000000 ] - [ 0.0003831000000000, 0.0007564500000000, 0.0002005400000000 ] - [ -0.0011119600000000, -0.0000777900000000, -0.0004189400000000 ] - [ 0.0003659200000000, 0.0005962300000000, 0.0003977400000000 ] - [ 0.0010715200000000, 0.0003274200000000, 0.0024169300000000 ] - [ -0.0003661900000000, 0.0002315700000000, -0.0007595200000000 ] - [ 0.0008039000000000, 0.0002326300000000, -0.0000973400000000 ] - [ -0.0001237500000000, 0.0000478900000000, 0.0000597500000000 ] - [ -0.0009794400000000, -0.0000557400000000, 0.0000467400000000 ] - [ -0.0000884700000000, -0.0001470200000000, 0.0002720500000000 ] - [ 0.0025405400000000, -0.0000779200000000, 0.0010923000000000 ] - [ 0.0020176200000000, 0.0000447600000000, 0.0002377000000000 ] - [ -0.0048029500000000, -0.0010355900000000, 0.0005738600000000 ] - [ 0.0014320400000000, -0.0000716500000000, -0.0003116600000000 ] - [ 0.0001315400000000, -0.0002960700000000, 0.0003873600000000 ] - [ 0.0010282200000000, -0.0000721100000000, -0.0010045400000000 ] - [ 0.0001081400000000, 0.0025177800000000, 0.0001170500000000 ] - [ 0.0006751800000000, -0.0005265500000000, -0.0011666200000000 ] - [ -0.0003028100000000, 0.0000324100000000, -0.0000258300000000 ] - [ -0.0006039500000000, -0.0004360300000000, 0.0022287900000000 ] - [ 0.0019607200000000, -0.0003482900000000, -0.0003027200000000 ] - [ 0.0016837800000000, -0.0005063200000000, -0.0002191500000000 ] - [ -0.0002757200000000, -0.0000351300000000, -0.0005293500000000 ] - [ -0.0009287300000000, 0.0005578700000000, -0.0003494300000000 ] - [ 0.0028160800000000, -0.0008997900000000, -0.0021695500000000 ] - [ -0.0008816400000000, -0.0004268900000000, -0.0000294300000000 ] - [ 0.0005975900000000, 0.0001628800000000, -0.0000548200000000 ] - [ -0.0010461200000000, 0.0000194900000000, 0.0005955000000000 ] - [ -0.0007456300000000, -0.0002231400000000, -0.0003115000000000 ] - [ 0.0013248700000000, -0.0007537400000000, -0.0006178700000000 ] - [ -0.0004584700000000, -0.0000176000000000, 0.0002169100000000 ] - [ -0.0000591700000000, -0.0002983600000000, 0.0004016300000000 ] - [ -0.0016698300000000, -0.0004775100000000, 0.0020651600000000 ] - [ 0.0001418400000000, 0.0002681000000000, 0.0006569100000000 ] - [ -0.0032402500000000, -0.0008768000000000, 0.0011812400000000 ] - [ -0.0033540800000000, 0.0001618700000000, -0.0001516700000000 ] - [ -0.0005765800000000, 0.0000697100000000, 0.0000397100000000 ] - [ 0.0001052100000000, -0.0000270300000000, -0.0005003700000000 ] - [ 0.0016399700000000, 0.0016795600000000, -0.0005105500000000 ] - [ 0.0028439800000000, 0.0003180900000000, 0.0000243200000000 ] - [ 0.0009152400000000, -0.0008874000000000, -0.0000601800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0139422300000000, 0.0010311000000000, 0.0009811900000000 ] - [ 0.0003486100000000, 0.0003484800000000, -0.0004829600000000 ] - [ 0.0002212300000000, -0.0000595600000000, -0.0000916300000000 ] - [ -0.0002010800000000, -0.0008232000000000, 0.0001797600000000 ] - [ -0.0007314200000000, -0.0002795200000000, 0.0000595800000000 ] - [ -0.0004875400000000, -0.0000924000000000, 0.0002773800000000 ] - [ -0.0003242400000000, 0.0011569800000000, 0.0011104800000000 ] - [ -0.0010626600000000, -0.0003231700000000, -0.0008365800000000 ] - [ -0.0032285200000000, 0.0012388000000000, -0.0008889100000000 ] - [ 0.0001244200000000, 0.0007440200000000, 0.0007589600000000 ] - [ 0.0009006000000000, -0.0022549300000000, -0.0007960400000000 ] - [ 0.0003674000000000, -0.0002347300000000, -0.0005837300000000 ] - [ -0.0000851000000000, -0.0004845100000000, -0.0005330400000000 ] - [ 0.0027808800000000, 0.0001906200000000, 0.0008074800000000 ] - [ -0.0063739800000000, 0.0006769000000000, -0.0019682500000000 ] - [ 0.0008638900000000, -0.0000756400000000, 0.0019883500000000 ] - [ 0.0067038200000000, -0.0002796200000000, -0.0046355300000000 ] - [ 0.0002185000000000, 0.0012326400000000, -0.0002343700000000 ] - [ 0.0030682600000000, -0.0009682900000000, -0.0013338200000000 ] - [ -0.0119138500000000, -0.0039453500000000, 0.0041350800000000 ] - [ 0.0001592600000000, -0.0002744200000000, 0.0007113900000000 ] - [ -0.0080217100000000, -0.0009829900000000, 0.0079057800000000 ] - [ 0.0020086600000000, 0.0048326400000000, -0.0003113400000000 ] - [ -0.0009916700000000, 0.0002952800000000, -0.0004928800000000 ] - [ -0.0002945300000000, -0.0006029300000000, -0.0004200000000000 ] - [ -0.0008612200000000, -0.0005889000000000, -0.0003811600000000 ] - [ 0.0043390900000000, 0.0017839400000000, -0.0004940700000000 ] - [ -0.0027426100000000, -0.0002694000000000, 0.0004668100000000 ] - [ -0.0002025200000000, 0.0004431700000000, -0.0000757100000000 ] - [ 0.0007930800000000, 0.0004679100000000, 0.0002116000000000 ] - [ 0.0002976100000000, 0.0000690800000000, -0.0000944900000000 ] - [ 0.0016548100000000, -0.0015245000000000, -0.0019476200000000 ] - [ 0.0010395300000000, 0.0004499500000000, -0.0007181100000000 ] - [ 0.0003030300000000, 0.0000080200000000, 0.0000009600000000 ] - [ 0.0000576200000000, -0.0003927300000000, -0.0000146400000000 ] - [ 0.0005274600000000, 0.0003120400000000, -0.0000448900000000 ] - [ -0.0005845100000000, -0.0012561000000000, 0.0009479900000000 ] - [ 0.0012407800000000, 0.0003407600000000, 0.0002577700000000 ] - [ -0.0000881000000000, -0.0007521900000000, -0.0002726200000000 ] - [ -0.0009006900000000, -0.0003507700000000, -0.0022324400000000 ] - [ 0.0000926900000000, -0.0003973200000000, 0.0006505200000000 ] - [ -0.0008663900000000, 0.0000182300000000, 0.0000095800000000 ] - [ -0.0001405900000000, 0.0001111100000000, 0.0000692200000000 ] - [ 0.0008467400000000, 0.0003212200000000, 0.0001101900000000 ] - [ -0.0003096300000000, 0.0002391700000000, 0.0001334500000000 ] - [ -0.0013892200000000, 0.0003050100000000, -0.0005815100000000 ] - [ -0.0022276700000000, 0.0000269200000000, -0.0002931800000000 ] - [ 0.0045623100000000, 0.0009571300000000, -0.0005191200000000 ] - [ -0.0013747900000000, 0.0002931000000000, 0.0003878400000000 ] - [ -0.0002181700000000, 0.0003538300000000, -0.0006223200000000 ] - [ -0.0009369600000000, 0.0001268900000000, 0.0012445600000000 ] - [ 0.0003130400000000, -0.0025800100000000, 0.0002914200000000 ] - [ -0.0010914500000000, 0.0001107600000000, 0.0010795800000000 ] - [ 0.0003579700000000, -0.0002544300000000, -0.0000570400000000 ] - [ 0.0007056800000000, 0.0008325900000000, -0.0026039100000000 ] - [ -0.0015564700000000, -0.0000478300000000, 0.0003896400000000 ] - [ -0.0017988400000000, 0.0002317400000000, 0.0000582500000000 ] - [ -0.0008802500000000, 0.0002405100000000, 0.0000127400000000 ] - [ 0.0005201500000000, -0.0001523600000000, 0.0004309500000000 ] - [ -0.0028520700000000, 0.0004897900000000, 0.0018035300000000 ] - [ 0.0008240800000000, 0.0001851500000000, 0.0001103400000000 ] - [ -0.0003628600000000, -0.0000779800000000, 0.0001106000000000 ] - [ -0.0001015200000000, -0.0002319400000000, -0.0000931600000000 ] - [ 0.0006596200000000, 0.0006353700000000, 0.0007207300000000 ] - [ -0.0014762200000000, 0.0006294100000000, 0.0003563100000000 ] - [ 0.0016075400000000, -0.0001993900000000, -0.0007237200000000 ] - [ 0.0001455300000000, -0.0001101600000000, 0.0000008300000000 ] - [ 0.0019425200000000, 0.0006427300000000, -0.0022083600000000 ] - [ 0.0000730200000000, 0.0002389000000000, 0.0004935600000000 ] - [ 0.0037390400000000, 0.0020219900000000, -0.0009688200000000 ] - [ 0.0031102100000000, 0.0003466400000000, -0.0010039700000000 ] - [ 0.0004149000000000, 0.0000465700000000, 0.0002305300000000 ] - [ 0.0001056400000000, -0.0004820500000000, -0.0006503700000000 ] - [ -0.0015436200000000, -0.0019543300000000, 0.0006714700000000 ] - [ -0.0033428400000000, -0.0014660800000000, 0.0001993600000000 ] - [ -0.0004159200000000, -0.0002574100000000, -0.0001554000000000 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003182400000000, -0.0002121500000000, 0.0002909400000000 ] - [ -0.0138704600000000, -0.0002631500000000, 0.0002363700000000 ] - [ 0.0002987800000000, 0.0010759800000000, -0.0011208700000000 ] - [ -0.0002061700000000, -0.0001618100000000, 0.0000330800000000 ] - [ 0.0010946200000000, -0.0004530700000000, -0.0007981000000000 ] - [ 0.0001672600000000, 0.0008657300000000, 0.0003175800000000 ] - [ 0.0003966200000000, 0.0003136000000000, 0.0001623900000000 ] - [ 0.0008774400000000, 0.0000336500000000, 0.0003165300000000 ] - [ 0.0002590300000000, -0.0003589800000000, 0.0003169800000000 ] - [ -0.0011174300000000, -0.0004145400000000, 0.0024500100000000 ] - [ -0.0002452100000000, 0.0004963600000000, 0.0003782500000000 ] - [ -0.0028144100000000, 0.0003464600000000, -0.0001476500000000 ] - [ 0.0029556400000000, -0.0020134600000000, -0.0003271400000000 ] - [ -0.0003206500000000, -0.0002415100000000, 0.0003751500000000 ] - [ -0.0001993100000000, 0.0020410200000000, -0.0022098400000000 ] - [ 0.0063789600000000, -0.0022532700000000, -0.0003575200000000 ] - [ -0.0062530900000000, -0.0029739400000000, 0.0005378100000000 ] - [ 0.0008114500000000, 0.0002221800000000, 0.0002570000000000 ] - [ -0.0019408000000000, -0.0010563600000000, -0.0051431600000000 ] - [ 0.0023513500000000, -0.0005384400000000, 0.0009213700000000 ] - [ 0.0063458700000000, 0.0081641600000000, 0.0026550600000000 ] - [ -0.0007299300000000, 0.0003420900000000, -0.0002207300000000 ] - [ -0.0063333200000000, -0.0002884900000000, -0.0028385600000000 ] - [ 0.0140475900000000, 0.0017273600000000, 0.0030106300000000 ] - [ -0.0011295600000000, -0.0030846500000000, 0.0006480600000000 ] - [ 0.0018035500000000, -0.0008226400000000, 0.0005040200000000 ] - [ -0.0005679800000000, 0.0002749600000000, -0.0002844800000000 ] - [ -0.0003796400000000, 0.0003814200000000, -0.0002397400000000 ] - [ 0.0005632100000000, -0.0023789600000000, -0.0002860000000000 ] - [ -0.0000921400000000, 0.0003847500000000, 0.0001855700000000 ] - [ 0.0002166500000000, 0.0002654000000000, -0.0001549200000000 ] - [ 0.0001813100000000, -0.0005171600000000, -0.0004638800000000 ] - [ -0.0006127500000000, 0.0005405400000000, -0.0002987800000000 ] - [ -0.0005654000000000, 0.0001145400000000, -0.0002919900000000 ] - [ -0.0007982700000000, 0.0002531000000000, -0.0002443100000000 ] - [ -0.0009821400000000, 0.0010246100000000, -0.0003484500000000 ] - [ 0.0016354800000000, 0.0000590900000000, 0.0011187200000000 ] - [ 0.0003015400000000, 0.0001360600000000, 0.0000067300000000 ] - [ 0.0011162800000000, 0.0001224500000000, 0.0004299300000000 ] - [ 0.0002039700000000, -0.0003176600000000, 0.0003367200000000 ] - [ -0.0004295500000000, -0.0000604000000000, 0.0001628100000000 ] - [ 0.0000868600000000, -0.0001094500000000, -0.0000085900000000 ] - [ 0.0010821000000000, 0.0003023100000000, 0.0000301600000000 ] - [ -0.0050132500000000, -0.0009366300000000, -0.0005981400000000 ] - [ 0.0007359800000000, 0.0011378600000000, -0.0003224300000000 ] - [ 0.0007886000000000, 0.0000292800000000, 0.0001246400000000 ] - [ 0.0028732700000000, -0.0004980700000000, -0.0007626400000000 ] - [ -0.0015113000000000, -0.0003121200000000, 0.0002816900000000 ] - [ 0.0005959900000000, 0.0011925900000000, 0.0009108700000000 ] - [ -0.0014821900000000, -0.0010253400000000, -0.0023571100000000 ] - [ 0.0017866800000000, 0.0003973700000000, 0.0006558400000000 ] - [ 0.0024421000000000, 0.0010047600000000, 0.0017804900000000 ] - [ -0.0000210200000000, -0.0006457500000000, 0.0011924000000000 ] - [ -0.0033587600000000, 0.0008794400000000, -0.0006947300000000 ] - [ 0.0005041000000000, 0.0000331300000000, -0.0000609500000000 ] - [ 0.0003593600000000, -0.0002812000000000, -0.0000842500000000 ] - [ 0.0022139400000000, -0.0004006900000000, 0.0004296200000000 ] - [ -0.0007124700000000, 0.0009985500000000, 0.0030620400000000 ] - [ -0.0021125500000000, -0.0003571900000000, -0.0001922100000000 ] - [ 0.0029998200000000, -0.0007793900000000, -0.0011198800000000 ] - [ -0.0001380500000000, -0.0005936600000000, 0.0002347700000000 ] - [ -0.0003037300000000, -0.0001125000000000, 0.0001117900000000 ] - [ -0.0020923200000000, -0.0002688900000000, -0.0010163600000000 ] - [ -0.0008308800000000, 0.0000547200000000, -0.0001529400000000 ] - [ 0.0010365800000000, 0.0007281700000000, -0.0003358900000000 ] - [ 0.0002762700000000, -0.0001556700000000, 0.0000943200000000 ] - [ -0.0030166900000000, -0.0021161500000000, 0.0014828500000000 ] - [ -0.0007745700000000, 0.0001872900000000, -0.0006246000000000 ] - [ 0.0008834000000000, 0.0012476300000000, 0.0000220700000000 ] - [ 0.0000906000000000, 0.0003687400000000, 0.0000680500000000 ] - [ -0.0005270100000000, 0.0003177700000000, -0.0007148600000000 ] - [ -0.0003477500000000, 0.0001909100000000, 0.0000706200000000 ] - [ -0.0004906000000000, 0.0000761100000000, -0.0003359000000000 ] - [ -0.0000340600000000, -0.0002586100000000, -0.0000489100000000 ] - [ 0.0023217900000000, 0.0019579800000000, -0.0000231000000000 ] - [ -0.0004103900000000, -0.0030281600000000, -0.0009743000000000 ]- atom: 2 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002746200000000, 0.0002573200000000, -0.0002437200000000 ] - [ 0.0140336100000000, 0.0003102500000000, -0.0003344900000000 ] - [ -0.0002473500000000, -0.0010339300000000, 0.0010805700000000 ] - [ 0.0000972800000000, 0.0000556700000000, -0.0001417800000000 ] - [ -0.0011405400000000, 0.0004047700000000, 0.0007445200000000 ] - [ -0.0001240400000000, -0.0009068500000000, -0.0002700700000000 ] - [ -0.0005039500000000, -0.0002072500000000, -0.0000548900000000 ] - [ -0.0007686800000000, -0.0001411200000000, -0.0002053800000000 ] - [ -0.0008905900000000, -0.0002722600000000, 0.0003145000000000 ] - [ 0.0017298600000000, -0.0002218700000000, -0.0030798300000000 ] - [ -0.0007221500000000, 0.0004769700000000, -0.0013568200000000 ] - [ 0.0021904300000000, 0.0002998600000000, -0.0004754100000000 ] - [ -0.0019841300000000, 0.0010274600000000, -0.0006379900000000 ] - [ 0.0012972500000000, 0.0012145700000000, 0.0005949800000000 ] - [ -0.0007834900000000, -0.0030041700000000, 0.0031665300000000 ] - [ -0.0057837200000000, 0.0029212600000000, 0.0009930200000000 ] - [ 0.0072058800000000, 0.0039255600000000, -0.0007504900000000 ] - [ -0.0010304100000000, 0.0006973800000000, 0.0007267600000000 ] - [ 0.0029793300000000, 0.0008300700000000, 0.0060840500000000 ] - [ -0.0021355600000000, -0.0003757300000000, 0.0000511900000000 ] - [ -0.0073155100000000, -0.0072413000000000, -0.0024687900000000 ] - [ -0.0001853500000000, -0.0013207100000000, 0.0000041100000000 ] - [ 0.0065453300000000, 0.0011987300000000, 0.0019004200000000 ] - [ -0.0129169800000000, -0.0014619900000000, -0.0038717600000000 ] - [ 0.0008927000000000, 0.0021931000000000, -0.0016499500000000 ] - [ -0.0008885900000000, -0.0001584100000000, -0.0002821900000000 ] - [ -0.0004112500000000, -0.0004907400000000, -0.0006322700000000 ] - [ -0.0006033000000000, -0.0001646600000000, 0.0011500700000000 ] - [ -0.0006167800000000, 0.0022089300000000, 0.0005094100000000 ] - [ 0.0005093700000000, 0.0000302500000000, -0.0002627300000000 ] - [ 0.0000130100000000, -0.0003473700000000, 0.0001035500000000 ] - [ -0.0000251200000000, 0.0006640600000000, 0.0001962400000000 ] - [ 0.0010301000000000, -0.0004658400000000, -0.0001166400000000 ] - [ 0.0006479600000000, -0.0001660800000000, 0.0000588700000000 ] - [ 0.0003868900000000, -0.0003344900000000, -0.0001714100000000 ] - [ 0.0004810900000000, 0.0001255100000000, 0.0001338600000000 ] - [ -0.0018474200000000, -0.0005497800000000, 0.0000096600000000 ] - [ -0.0001608500000000, 0.0001309300000000, -0.0001629600000000 ] - [ -0.0008505900000000, -0.0002759300000000, -0.0002935200000000 ] - [ -0.0002810300000000, 0.0002649100000000, -0.0001206500000000 ] - [ 0.0001616700000000, -0.0000982300000000, -0.0003002800000000 ] - [ -0.0001394700000000, 0.0003338700000000, -0.0000732400000000 ] - [ -0.0013422100000000, -0.0001610700000000, 0.0001245300000000 ] - [ 0.0048645500000000, 0.0011953800000000, 0.0007490100000000 ] - [ -0.0011467900000000, -0.0010619300000000, 0.0007417000000000 ] - [ 0.0003572700000000, 0.0001826300000000, 0.0003731800000000 ] - [ -0.0030955800000000, 0.0005749500000000, 0.0007000700000000 ] - [ 0.0012781100000000, 0.0002285900000000, -0.0002260300000000 ] - [ -0.0005501400000000, -0.0009623300000000, -0.0008321200000000 ] - [ 0.0014102700000000, 0.0010842600000000, 0.0021507600000000 ] - [ -0.0017109400000000, -0.0003337000000000, -0.0004279700000000 ] - [ -0.0020216600000000, -0.0010848600000000, -0.0013870800000000 ] - [ -0.0004030400000000, 0.0002347100000000, -0.0012754600000000 ] - [ 0.0034019800000000, -0.0010935200000000, 0.0006109000000000 ] - [ -0.0004178300000000, 0.0003798800000000, -0.0003468200000000 ] - [ 0.0000569000000000, -0.0001325200000000, 0.0001636000000000 ] - [ -0.0023744000000000, 0.0001403600000000, -0.0005796800000000 ] - [ -0.0004575600000000, -0.0007876000000000, -0.0035825800000000 ] - [ 0.0017655600000000, 0.0007775800000000, 0.0002788700000000 ] - [ -0.0030829600000000, 0.0003737900000000, 0.0007074500000000 ] - [ 0.0000861000000000, 0.0003677000000000, -0.0001517000000000 ] - [ 0.0005302700000000, 0.0001929400000000, -0.0000586000000000 ] - [ 0.0010082700000000, 0.0000599200000000, 0.0015087100000000 ] - [ 0.0007532100000000, 0.0003624100000000, 0.0005663500000000 ] - [ -0.0011998000000000, -0.0008568600000000, 0.0000661400000000 ] - [ 0.0008711600000000, -0.0000575500000000, -0.0005900400000000 ] - [ 0.0031099200000000, 0.0017122500000000, -0.0010742400000000 ] - [ 0.0010460400000000, -0.0000299600000000, 0.0005041900000000 ] - [ -0.0006593900000000, -0.0007646200000000, 0.0011281700000000 ] - [ 0.0003990200000000, 0.0007720700000000, 0.0001447500000000 ] - [ 0.0003145400000000, 0.0001857600000000, -0.0004351100000000 ] - [ 0.0001892200000000, -0.0000582000000000, 0.0001967200000000 ] - [ 0.0007035100000000, -0.0005815700000000, -0.0008143600000000 ] - [ 0.0001708700000000, -0.0000102500000000, 0.0002057600000000 ] - [ -0.0028604100000000, -0.0030864300000000, 0.0002299100000000 ] - [ 0.0008864200000000, 0.0019050900000000, 0.0007659900000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028888200000000, -0.0016473300000000, 0.0005781000000000 ] - [ 0.0006314500000000, 0.0000529500000000, -0.0000120800000000 ] - [ 0.0002099700000000, 0.0011041800000000, -0.0010934900000000 ] - [ 0.0060169800000000, -0.0028042200000000, -0.0000318600000000 ] - [ -0.0007130300000000, -0.0012285100000000, -0.0004187800000000 ] - [ -0.0005104600000000, 0.0002392300000000, 0.0015677200000000 ] - [ -0.0014887300000000, 0.0002155300000000, 0.0026447600000000 ] - [ -0.0024500400000000, -0.0007224300000000, -0.0000409600000000 ] - [ -0.0877445100000000, 0.0020146300000000, -0.0022160200000000 ] - [ 0.0022722000000000, 0.0014639400000000, 0.0008298900000000 ] - [ -0.0015487700000000, 0.0031374300000000, -0.0003803000000000 ] - [ 0.0036568000000000, 0.0006545600000000, 0.0014766700000000 ] - [ -0.0016520900000000, -0.0000867500000000, -0.0007201400000000 ] - [ 0.0065627200000000, -0.0015840700000000, -0.0011903000000000 ] - [ -0.0005626900000000, 0.0028410700000000, -0.0021523200000000 ] - [ 0.0002160200000000, -0.0008289000000000, 0.0006513300000000 ] - [ 0.0034832200000000, -0.0005550100000000, -0.0001386500000000 ] - [ 0.0000595200000000, 0.0030019000000000, -0.0134761100000000 ] - [ 0.0028132800000000, -0.0016776100000000, -0.0007818500000000 ] - [ -0.0044080200000000, -0.0099025000000000, 0.0061671300000000 ] - [ -0.0009265300000000, 0.0007909600000000, 0.0020041600000000 ] - [ 0.0276250200000000, 0.0174671900000000, 0.0005181900000000 ] - [ 0.0033227800000000, 0.0009990200000000, -0.0012130700000000 ] - [ -0.0015883900000000, -0.0000637800000000, 0.0001161600000000 ] - [ 0.0030619600000000, -0.0005254400000000, 0.0000024800000000 ] - [ -0.0062877900000000, -0.0109822300000000, 0.0018695400000000 ] - [ 0.0347509200000000, 0.0101536200000000, -0.0030294800000000 ] - [ 0.0090079700000000, -0.0008384800000000, -0.0155164700000000 ] - [ -0.0000454900000000, -0.0002382500000000, -0.0002600200000000 ] - [ 0.0004143400000000, 0.0027147300000000, 0.0055607900000000 ] - [ -0.0013824500000000, 0.0006504200000000, -0.0005507500000000 ] - [ -0.0033115700000000, -0.0088567100000000, -0.0016428600000000 ] - [ 0.0001183300000000, 0.0024556200000000, -0.0007342500000000 ] - [ 0.0023620100000000, 0.0019137500000000, -0.0030132500000000 ] - [ 0.0027051400000000, -0.0035081600000000, 0.0029702100000000 ] - [ 0.0001527400000000, 0.0026565600000000, -0.0005117000000000 ] - [ -0.0011569500000000, -0.0006047200000000, 0.0007883800000000 ] - [ -0.0040798100000000, 0.0011338000000000, 0.0020823800000000 ] - [ -0.0010413900000000, -0.0001453500000000, 0.0008556300000000 ] - [ -0.0063120100000000, -0.0032563700000000, 0.0048465300000000 ] - [ 0.0053343700000000, -0.0034524800000000, -0.0037515200000000 ] - [ -0.0051520500000000, -0.0069379500000000, 0.0023023400000000 ] - [ -0.0011324300000000, 0.0001577900000000, -0.0006559300000000 ] - [ 0.0013808600000000, 0.0006147800000000, -0.0000222500000000 ] - [ -0.0019724400000000, -0.0005280400000000, 0.0004508200000000 ] - [ -0.0086927700000000, -0.0010773600000000, -0.0046851900000000 ] - [ -0.0020272200000000, 0.0002090700000000, -0.0000894500000000 ] - [ 0.0053027100000000, 0.0024747100000000, -0.0009039700000000 ] - [ -0.0011997000000000, 0.0014351600000000, 0.0007115700000000 ] - [ 0.0003392500000000, -0.0004978000000000, -0.0014479800000000 ] - [ -0.0010381500000000, 0.0002843500000000, -0.0000783600000000 ] - [ -0.0008025400000000, -0.0010166900000000, 0.0003324300000000 ] - [ -0.0005490600000000, -0.0003727000000000, 0.0005519500000000 ] - [ 0.0004470300000000, -0.0001504400000000, -0.0001225200000000 ] - [ -0.0097713700000000, 0.0001947200000000, -0.0040926200000000 ] - [ -0.0084692300000000, 0.0014393100000000, 0.0046758700000000 ] - [ -0.0021424400000000, 0.0003904600000000, 0.0000798200000000 ] - [ -0.0009507600000000, 0.0004683400000000, -0.0002147500000000 ] - [ 0.0002278000000000, -0.0001103300000000, 0.0001222600000000 ] - [ -0.0017845400000000, 0.0001382400000000, 0.0005628700000000 ] - [ -0.0012609100000000, -0.0027767800000000, 0.0033387300000000 ] - [ -0.0008202200000000, -0.0001021500000000, 0.0022023700000000 ] - [ -0.0000228300000000, -0.0002690800000000, -0.0006480200000000 ] - [ 0.0048910400000000, 0.0030256200000000, 0.0024957900000000 ] - [ -0.0011747500000000, 0.0007380300000000, -0.0006139200000000 ] - [ 0.0068992400000000, -0.0035654100000000, -0.0061594900000000 ] - [ 0.0010539200000000, -0.0001465800000000, -0.0003808100000000 ] - [ 0.0005387500000000, 0.0017306200000000, -0.0025232000000000 ] - [ -0.0007743500000000, 0.0001317800000000, 0.0002458000000000 ] - [ 0.0126206300000000, 0.0050764000000000, 0.0059448800000000 ] - [ 0.0058762600000000, -0.0036429700000000, 0.0015163600000000 ] - [ 0.0071062500000000, -0.0053336400000000, 0.0028234000000000 ] - [ 0.0001275700000000, 0.0015705300000000, 0.0030063600000000 ] - [ 0.0139746200000000, 0.0059750200000000, 0.0091991400000000 ] - [ -0.0016359000000000, -0.0007383700000000, -0.0000221400000000 ] - [ 0.0001319200000000, -0.0009404200000000, -0.0005560000000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0029395600000000, 0.0016819900000000, -0.0005183700000000 ] - [ -0.0005221000000000, 0.0000561800000000, -0.0000961800000000 ] - [ -0.0001668500000000, -0.0010500400000000, 0.0010346700000000 ] - [ -0.0061511900000000, 0.0027257900000000, -0.0000787300000000 ] - [ 0.0006678600000000, 0.0011739000000000, 0.0003642900000000 ] - [ 0.0005709500000000, -0.0002894800000000, -0.0015248400000000 ] - [ 0.0013621500000000, -0.0001116100000000, -0.0025296200000000 ] - [ 0.0025610100000000, 0.0006276700000000, 0.0001556200000000 ] - [ 0.0870281600000000, -0.0026678600000000, 0.0024999700000000 ] - [ -0.0016291200000000, -0.0021056700000000, -0.0014665400000000 ] - [ 0.0005499000000000, -0.0021407200000000, -0.0005887500000000 ] - [ -0.0042792900000000, -0.0000197100000000, -0.0020939600000000 ] - [ 0.0026339100000000, -0.0008936500000000, -0.0002462900000000 ] - [ -0.0055939300000000, 0.0025491200000000, 0.0021291800000000 ] - [ -0.0003914400000000, -0.0038244900000000, 0.0031463300000000 ] - [ 0.0004045700000000, 0.0014700100000000, -0.0000213000000000 ] - [ -0.0026072900000000, 0.0015111500000000, -0.0000847800000000 ] - [ -0.0003531900000000, -0.0021518300000000, 0.0145214500000000 ] - [ -0.0018631300000000, 0.0014394400000000, 0.0016573200000000 ] - [ 0.0046432900000000, 0.0090901900000000, -0.0052473700000000 ] - [ 0.0000279100000000, 0.0001754000000000, -0.0017701400000000 ] - [ -0.0286940000000000, -0.0185932600000000, -0.0008179400000000 ] - [ -0.0030947000000000, -0.0001076800000000, 0.0002578800000000 ] - [ 0.0025631000000000, 0.0002856000000000, -0.0010040100000000 ] - [ -0.0032713600000000, -0.0003539300000000, -0.0009746200000000 ] - [ 0.0071559200000000, 0.0099254400000000, -0.0016292300000000 ] - [ -0.0354615500000000, -0.0102366500000000, 0.0022366100000000 ] - [ -0.0099048200000000, 0.0010899200000000, 0.0164131800000000 ] - [ 0.0002335400000000, 0.0001696600000000, 0.0005493600000000 ] - [ 0.0000199900000000, -0.0022481800000000, -0.0055644000000000 ] - [ 0.0017184400000000, -0.0007680900000000, 0.0005175900000000 ] - [ 0.0035021900000000, 0.0089558600000000, 0.0013664800000000 ] - [ 0.0003607000000000, -0.0024572600000000, 0.0002899100000000 ] - [ -0.0022384600000000, -0.0019372400000000, 0.0026506500000000 ] - [ -0.0031680600000000, 0.0034877000000000, -0.0034369600000000 ] - [ -0.0007303200000000, -0.0014372300000000, 0.0002995800000000 ] - [ 0.0009456500000000, 0.0000485400000000, 0.0003908100000000 ] - [ 0.0041083700000000, -0.0008423400000000, -0.0022725500000000 ] - [ 0.0013307000000000, -0.0000430600000000, -0.0007936400000000 ] - [ 0.0062229400000000, 0.0032418400000000, -0.0045132900000000 ] - [ -0.0056288300000000, 0.0032267200000000, 0.0035364100000000 ] - [ 0.0050928300000000, 0.0072421300000000, -0.0024208900000000 ] - [ 0.0008410200000000, 0.0000231900000000, 0.0007296200000000 ] - [ -0.0014543400000000, -0.0003246800000000, 0.0002061100000000 ] - [ 0.0015065300000000, 0.0005524800000000, 0.0000026500000000 ] - [ 0.0098867000000000, 0.0012731500000000, 0.0052189800000000 ] - [ 0.0016809400000000, -0.0000931100000000, 0.0000474000000000 ] - [ -0.0056747200000000, -0.0025978900000000, 0.0009466000000000 ] - [ 0.0012439500000000, -0.0010758800000000, -0.0005902900000000 ] - [ -0.0004485900000000, 0.0005338000000000, 0.0010939700000000 ] - [ 0.0011541400000000, -0.0002427500000000, 0.0004318500000000 ] - [ 0.0012588800000000, 0.0009844000000000, 0.0001068500000000 ] - [ 0.0001112800000000, -0.0000845600000000, -0.0005857800000000 ] - [ -0.0004117500000000, -0.0001928000000000, 0.0000108000000000 ] - [ 0.0097923500000000, 0.0002612800000000, 0.0036382300000000 ] - [ 0.0088620900000000, -0.0019137000000000, -0.0046338100000000 ] - [ 0.0020785900000000, -0.0006765900000000, -0.0002599100000000 ] - [ -0.0002223200000000, -0.0002564100000000, -0.0003280000000000 ] - [ -0.0006760800000000, 0.0005732600000000, -0.0000882500000000 ] - [ 0.0017510700000000, -0.0005807200000000, -0.0010256000000000 ] - [ 0.0012078800000000, 0.0024122900000000, -0.0032173800000000 ] - [ 0.0012134500000000, 0.0002317100000000, -0.0021693400000000 ] - [ -0.0011649200000000, 0.0000627600000000, 0.0012053900000000 ] - [ -0.0049002400000000, -0.0025651800000000, -0.0020281200000000 ] - [ 0.0009926700000000, -0.0008046400000000, 0.0003217100000000 ] - [ -0.0058247700000000, 0.0034583600000000, 0.0059107700000000 ] - [ -0.0010122600000000, -0.0002946000000000, 0.0008359900000000 ] - [ -0.0002433500000000, -0.0015581100000000, 0.0024850300000000 ] - [ 0.0009795900000000, 0.0004188300000000, 0.0009407200000000 ] - [ -0.0130962500000000, -0.0045458700000000, -0.0061450000000000 ] - [ -0.0061228900000000, 0.0041424500000000, -0.0026717100000000 ] - [ -0.0072582600000000, 0.0055321200000000, -0.0025754600000000 ] - [ 0.0000908100000000, -0.0021402000000000, -0.0042291700000000 ] - [ -0.0126774200000000, -0.0057198100000000, -0.0084825200000000 ] - [ 0.0010917500000000, -0.0004394200000000, 0.0002303800000000 ] - [ 0.0004295700000000, -0.0002474400000000, 0.0003444300000000 ]- atom: 11 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014089000000000, 0.0024962500000000, 0.0003123700000000 ] - [ 0.0002901300000000, 0.0001650200000000, 0.0014720800000000 ] - [ -0.0022793900000000, -0.0002794200000000, -0.0011831100000000 ] - [ 0.0024123300000000, -0.0009284100000000, -0.0007826400000000 ] - [ 0.0058668400000000, 0.0002868800000000, -0.0027442400000000 ] - [ 0.0005947000000000, 0.0000257700000000, 0.0000256100000000 ] - [ -0.0008617500000000, 0.0002109900000000, 0.0000439700000000 ] - [ 0.0003518900000000, -0.0027343400000000, 0.0025727700000000 ] - [ -0.0013556200000000, 0.0013346500000000, -0.0000825700000000 ] - [ 0.0063868800000000, -0.0005442100000000, -0.0029712700000000 ] - [ -0.0840758500000000, 0.0003853300000000, -0.0005222400000000 ] - [ -0.0004117400000000, -0.0023441700000000, 0.0030217700000000 ] - [ 0.0020927900000000, 0.0007693500000000, 0.0013240800000000 ] - [ 0.0006204000000000, 0.0009017100000000, -0.0007682200000000 ] - [ 0.0034744300000000, 0.0013371200000000, 0.0009058100000000 ] - [ -0.0018188500000000, 0.0002079200000000, -0.0017516400000000 ] - [ -0.0004542200000000, 0.0005820200000000, 0.0005399900000000 ] - [ -0.0025599300000000, 0.0008264200000000, 0.0008277000000000 ] - [ 0.0020569400000000, 0.0063971500000000, -0.0086578200000000 ] - [ 0.0100929400000000, -0.0142887100000000, -0.0055621300000000 ] - [ -0.0097217100000000, -0.0000231400000000, -0.0097758600000000 ] - [ 0.0027830600000000, 0.0000015500000000, -0.0008392500000000 ] - [ 0.0348783600000000, -0.0035528600000000, 0.0047739100000000 ] - [ 0.0026440200000000, -0.0011500700000000, -0.0000828700000000 ] - [ 0.0026386900000000, -0.0016512500000000, -0.0005957700000000 ] - [ 0.0259211600000000, 0.0099414000000000, 0.0198919600000000 ] - [ -0.0068860300000000, -0.0147615200000000, 0.0033290400000000 ] - [ 0.0034653600000000, 0.0004533000000000, -0.0000273000000000 ] - [ 0.0029188000000000, 0.0022777200000000, 0.0024000800000000 ] - [ -0.0008094700000000, -0.0004957600000000, -0.0003638600000000 ] - [ -0.0019841800000000, 0.0002243200000000, -0.0001039900000000 ] - [ -0.0012648000000000, -0.0000547200000000, 0.0001575300000000 ] - [ 0.0058040100000000, -0.0061132400000000, -0.0016520000000000 ] - [ -0.0023502900000000, -0.0019975900000000, -0.0091913500000000 ] - [ 0.0004760900000000, -0.0009288800000000, -0.0002702900000000 ] - [ -0.0104951800000000, 0.0026922700000000, -0.0028571600000000 ] - [ -0.0057802100000000, 0.0051047900000000, -0.0031470400000000 ] - [ -0.0024186000000000, 0.0009050700000000, -0.0003215400000000 ] - [ -0.0080711700000000, 0.0012632000000000, 0.0038456100000000 ] - [ -0.0012058300000000, -0.0003880400000000, 0.0008438800000000 ] - [ 0.0006144600000000, -0.0000612700000000, -0.0005545400000000 ] - [ 0.0076013200000000, -0.0031476800000000, -0.0040653300000000 ] - [ -0.0006578400000000, 0.0004059800000000, -0.0005552600000000 ] - [ -0.0009377200000000, 0.0003210500000000, -0.0002685100000000 ] - [ -0.0008906400000000, -0.0000688700000000, 0.0005502000000000 ] - [ 0.0010029800000000, 0.0030307300000000, -0.0011748700000000 ] - [ 0.0105648700000000, 0.0090761800000000, 0.0073613000000000 ] - [ -0.0040370300000000, 0.0019273800000000, 0.0012438300000000 ] - [ -0.0000290000000000, -0.0024535800000000, 0.0010623800000000 ] - [ 0.0080911000000000, 0.0033358100000000, -0.0043376600000000 ] - [ -0.0000020200000000, -0.0000141200000000, 0.0000469000000000 ] - [ -0.0088713800000000, -0.0042314900000000, -0.0027342400000000 ] - [ 0.0035011500000000, 0.0007206600000000, -0.0025446400000000 ] - [ -0.0007817400000000, 0.0005714500000000, 0.0000341600000000 ] - [ -0.0012050000000000, 0.0003957000000000, -0.0003844800000000 ] - [ 0.0000356800000000, 0.0033057600000000, 0.0010288100000000 ] - [ -0.0007889400000000, -0.0007736400000000, 0.0011998200000000 ] - [ 0.0013029100000000, -0.0008763100000000, 0.0041802500000000 ] - [ -0.0013067700000000, 0.0006442900000000, -0.0005774000000000 ] - [ -0.0000339700000000, -0.0007287900000000, -0.0007816000000000 ] - [ -0.0010348800000000, -0.0004604900000000, 0.0001694800000000 ] - [ 0.0016234200000000, 0.0001303100000000, 0.0002405800000000 ] - [ -0.0017583300000000, 0.0001598600000000, 0.0005693300000000 ] - [ 0.0135882400000000, 0.0025296700000000, 0.0041096600000000 ] - [ 0.0003150900000000, 0.0001214000000000, -0.0004773700000000 ] - [ -0.0008326400000000, -0.0005577900000000, 0.0008783800000000 ] - [ 0.0008696900000000, -0.0004346100000000, 0.0023367800000000 ] - [ -0.0003054200000000, 0.0026183700000000, 0.0042680000000000 ] - [ -0.0009758900000000, 0.0009241800000000, 0.0011326400000000 ] - [ -0.0016355300000000, -0.0002174500000000, 0.0001567900000000 ] - [ -0.0013277400000000, 0.0050989100000000, -0.0015333100000000 ] - [ -0.0052288500000000, -0.0071848700000000, -0.0013604400000000 ] - [ 0.0006691700000000, -0.0003565000000000, -0.0005844400000000 ] - [ 0.0067048500000000, 0.0025509700000000, -0.0016976700000000 ] - [ 0.0007149100000000, -0.0005421800000000, -0.0000884300000000 ] - [ 0.0058853600000000, -0.0023129000000000, 0.0011168700000000 ]- atom: 11 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013459100000000, -0.0024468800000000, -0.0002722700000000 ] - [ -0.0001899600000000, -0.0000548700000000, -0.0015688000000000 ] - [ 0.0023242400000000, 0.0003324300000000, 0.0011497800000000 ] - [ -0.0025247400000000, 0.0008065300000000, 0.0006713300000000 ] - [ -0.0059391500000000, -0.0003390600000000, 0.0027281400000000 ] - [ -0.0005479500000000, -0.0000725200000000, 0.0000199800000000 ] - [ 0.0007566700000000, -0.0001017200000000, 0.0000609600000000 ] - [ -0.0002315600000000, 0.0026426200000000, -0.0024741400000000 ] - [ 0.0007406400000000, -0.0019874000000000, 0.0007207100000000 ] - [ -0.0057593600000000, -0.0000675100000000, 0.0023028800000000 ] - [ 0.0833485600000000, 0.0003278400000000, -0.0004289300000000 ] - [ -0.0002400100000000, 0.0029539400000000, -0.0036423800000000 ] - [ -0.0011109300000000, -0.0017489400000000, -0.0023080000000000 ] - [ 0.0003393800000000, 0.0000627100000000, 0.0017494900000000 ] - [ -0.0044355500000000, -0.0022946500000000, 0.0000698500000000 ] - [ 0.0024571000000000, 0.0004195000000000, 0.0023835100000000 ] - [ 0.0013566600000000, 0.0003984000000000, -0.0007516200000000 ] - [ 0.0023460800000000, 0.0000862500000000, 0.0001558800000000 ] - [ -0.0011481100000000, -0.0066718800000000, 0.0096487900000000 ] - [ -0.0097987200000000, 0.0133915500000000, 0.0065383900000000 ] - [ 0.0087666600000000, 0.0010231300000000, 0.0098930000000000 ] - [ -0.0037006400000000, -0.0009665300000000, 0.0006101600000000 ] - [ -0.0344450300000000, 0.0045713400000000, -0.0056051900000000 ] - [ -0.0016491500000000, 0.0013829800000000, -0.0008300700000000 ] - [ -0.0028670000000000, 0.0007205400000000, -0.0003823100000000 ] - [ -0.0252273700000000, -0.0110290900000000, -0.0198613300000000 ] - [ 0.0058828400000000, 0.0146298100000000, -0.0042938400000000 ] - [ -0.0044354200000000, -0.0002453900000000, 0.0009531200000000 ] - [ -0.0027504800000000, -0.0024025800000000, -0.0021163500000000 ] - [ 0.0012173200000000, 0.0009135800000000, 0.0002821300000000 ] - [ 0.0022222000000000, -0.0003078100000000, 0.0000479400000000 ] - [ 0.0014226600000000, 0.0001681700000000, -0.0004235800000000 ] - [ -0.0054893800000000, 0.0064923700000000, 0.0013356000000000 ] - [ 0.0024425300000000, 0.0019514700000000, 0.0090145400000000 ] - [ -0.0008891900000000, 0.0008479500000000, -0.0001382000000000 ] - [ 0.0099891800000000, -0.0015351200000000, 0.0026590300000000 ] - [ 0.0055378400000000, -0.0055949200000000, 0.0042648100000000 ] - [ 0.0025296800000000, -0.0006287300000000, 0.0001575900000000 ] - [ 0.0082790800000000, -0.0014321000000000, -0.0037286600000000 ] - [ 0.0011204100000000, 0.0003272900000000, -0.0006056100000000 ] - [ -0.0008840600000000, -0.0000972000000000, 0.0004246100000000 ] - [ -0.0076462100000000, 0.0031724900000000, 0.0039227400000000 ] - [ 0.0003930300000000, -0.0002462500000000, 0.0006822500000000 ] - [ 0.0007880200000000, -0.0000617200000000, 0.0004235100000000 ] - [ 0.0004911000000000, 0.0001624400000000, -0.0001471100000000 ] - [ 0.0001634200000000, -0.0028237200000000, 0.0017019600000000 ] - [ -0.0097647900000000, -0.0085194700000000, -0.0068926900000000 ] - [ 0.0037672500000000, -0.0020245000000000, -0.0011849100000000 ] - [ 0.0000987500000000, 0.0027235200000000, -0.0009875200000000 ] - [ -0.0081533800000000, -0.0033311600000000, 0.0042572300000000 ] - [ 0.0000872500000000, 0.0000713500000000, 0.0001777900000000 ] - [ 0.0093033200000000, 0.0041235700000000, 0.0031252100000000 ] - [ -0.0039384000000000, -0.0011112600000000, 0.0024365100000000 ] - [ 0.0008346900000000, -0.0008056000000000, -0.0001227900000000 ] - [ 0.0012969300000000, 0.0000104900000000, -0.0000186100000000 ] - [ 0.0003818900000000, -0.0037437000000000, -0.0009435100000000 ] - [ 0.0007138900000000, 0.0005050500000000, -0.0013747800000000 ] - [ -0.0024556300000000, 0.0011034200000000, -0.0047236500000000 ] - [ 0.0008981400000000, -0.0002467100000000, 0.0006671900000000 ] - [ -0.0000465900000000, 0.0003153200000000, 0.0003695600000000 ] - [ 0.0009761500000000, 0.0002181000000000, -0.0000834500000000 ] - [ -0.0013894900000000, -0.0000458500000000, -0.0001860300000000 ] - [ 0.0006098400000000, -0.0003774700000000, -0.0000652000000000 ] - [ -0.0147572200000000, -0.0024815700000000, -0.0043535200000000 ] - [ -0.0004698300000000, -0.0002486100000000, 0.0002102400000000 ] - [ 0.0019799100000000, 0.0003500600000000, -0.0013890800000000 ] - [ -0.0007972200000000, 0.0000172800000000, -0.0018956300000000 ] - [ 0.0005593800000000, -0.0024522600000000, -0.0043821500000000 ] - [ 0.0011902200000000, -0.0004090100000000, 0.0000240900000000 ] - [ 0.0021404700000000, 0.0013669400000000, 0.0000560700000000 ] - [ 0.0010973500000000, -0.0045659200000000, 0.0003790800000000 ] - [ 0.0050886600000000, 0.0073431700000000, 0.0016350900000000 ] - [ -0.0004555000000000, -0.0001391100000000, -0.0005571200000000 ] - [ -0.0065813400000000, -0.0028272500000000, 0.0018554100000000 ] - [ -0.0012124500000000, -0.0006040500000000, 0.0002985900000000 ] - [ -0.0053534900000000, 0.0011564800000000, -0.0013257300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0062731600000000, 0.0000510100000000, 0.0034721900000000 ] - [ -0.0066857100000000, -0.0033917600000000, 0.0006883400000000 ] - [ -0.0005931300000000, 0.0000313200000000, -0.0007936600000000 ] - [ -0.0003303800000000, 0.0006420100000000, -0.0001342700000000 ] - [ 0.0012963800000000, -0.0000637700000000, -0.0001681100000000 ] - [ 0.0076447300000000, 0.0017921500000000, 0.0044266500000000 ] - [ 0.0067508500000000, -0.0055381700000000, 0.0026762000000000 ] - [ 0.0014004700000000, 0.0001181300000000, -0.0001800800000000 ] - [ 0.0027193900000000, -0.0008734500000000, -0.0002378700000000 ] - [ -0.0001676800000000, -0.0015371000000000, -0.0002236300000000 ] - [ -0.0013815900000000, 0.0009745200000000, 0.0007049700000000 ] - [ -0.0070228500000000, -0.0022963700000000, 0.0022535600000000 ] - [ 0.0037262700000000, -0.0008551500000000, -0.0001130800000000 ] - [ -0.0087603100000000, 0.0043007400000000, 0.0045580800000000 ] - [ 0.0250807600000000, -0.0096725500000000, -0.0134074000000000 ] - [ 0.0284595600000000, 0.0162193000000000, -0.0091795400000000 ] - [ -0.7147970600000000, 0.0145076000000000, 0.0010339300000000 ] - [ 0.0045898000000000, -0.0070802100000000, -0.0067017500000000 ] - [ -0.0092042500000000, -0.0025845400000000, -0.0070997700000000 ] - [ 0.0093597300000000, 0.0029449000000000, 0.0118310100000000 ] - [ 0.0020971700000000, 0.0065113400000000, 0.0023001400000000 ] - [ 0.0039856800000000, -0.0012050800000000, -0.0042191500000000 ] - [ -0.0081184100000000, -0.0064366400000000, -0.0026577600000000 ] - [ 0.0107295400000000, -0.0058593500000000, 0.0064653500000000 ] - [ -0.0005961100000000, 0.0026245500000000, -0.0029515000000000 ] - [ 0.0026714300000000, -0.0003896800000000, -0.0001568400000000 ] - [ -0.0018782400000000, 0.0007264100000000, 0.0029559600000000 ] - [ 0.0047238700000000, 0.0101837200000000, -0.0026399100000000 ] - [ -0.0006561100000000, -0.0067126100000000, -0.0011836800000000 ] - [ -0.0020201000000000, -0.0025745800000000, -0.0014894400000000 ] - [ 0.0001686800000000, -0.0013793500000000, 0.0001408900000000 ] - [ -0.0011255900000000, 0.0017389800000000, 0.0009279600000000 ] - [ -0.0012076700000000, -0.0008073300000000, -0.0024565900000000 ] - [ -0.0007428200000000, 0.0000208100000000, 0.0002816000000000 ] - [ -0.0030220100000000, 0.0027102000000000, -0.0000634100000000 ] - [ -0.0014590000000000, 0.0010669300000000, -0.0000973200000000 ] - [ 0.0017939900000000, 0.0030559800000000, -0.0008278400000000 ] - [ -0.0004368300000000, -0.0029628200000000, 0.0003390100000000 ] - [ 0.0015064700000000, 0.0010917700000000, 0.0009986000000000 ] - [ -0.0012756700000000, -0.0004082800000000, 0.0052802600000000 ] - [ -0.0017208600000000, 0.0005270300000000, 0.0036602700000000 ] - [ 0.0003268500000000, 0.0001480300000000, -0.0007216800000000 ] - [ 0.0011940700000000, 0.0000088000000000, 0.0021539500000000 ] - [ -0.0086494500000000, -0.0011434100000000, -0.0006933400000000 ] - [ -0.0001070900000000, -0.0027928900000000, 0.0006465400000000 ] - [ 0.0008806600000000, 0.0002374500000000, -0.0023892400000000 ] - [ 0.0038765700000000, 0.0004028000000000, -0.0000411000000000 ] - [ -0.0079014600000000, -0.0009510100000000, -0.0009053500000000 ] - [ 0.0024907400000000, 0.0027053200000000, 0.0008109500000000 ] - [ -0.0010280800000000, -0.0008265200000000, -0.0020744700000000 ] - [ 0.1179716000000000, -0.0050643500000000, 0.0884072300000000 ] - [ 0.0026888400000000, 0.0076433200000000, 0.0038026300000000 ] - [ 0.0012408500000000, -0.0002888100000000, 0.0018108800000000 ] - [ -0.0017537300000000, 0.0024080200000000, -0.0008252500000000 ] - [ -0.0005407600000000, 0.0001303900000000, -0.0003247400000000 ] - [ 0.0018216400000000, -0.0020560100000000, -0.0026701300000000 ] - [ 0.0042157800000000, 0.0003988800000000, 0.0000003300000000 ] - [ 0.0025294400000000, -0.0017678400000000, 0.0081831600000000 ] - [ -0.0066967900000000, 0.0063380100000000, -0.0050606300000000 ] - [ 0.2198856500000000, -0.0721823100000000, -0.1261962400000000 ] - [ -0.0052157200000000, -0.0066883600000000, 0.0020684100000000 ] - [ -0.0001411300000000, 0.0014351200000000, 0.0034308900000000 ] - [ -0.0028165800000000, 0.0014718900000000, -0.0006539200000000 ] - [ -0.0010407800000000, -0.0001420100000000, -0.0002072100000000 ] - [ 0.0987065100000000, -0.0609095900000000, 0.0164727500000000 ] - [ -0.0020210300000000, -0.0015727200000000, 0.0021649300000000 ] - [ -0.0024069100000000, -0.0017112500000000, 0.0011145500000000 ] - [ -0.0069798000000000, -0.0015736200000000, -0.0084411600000000 ] - [ 0.0002770000000000, -0.0005185000000000, 0.0008081500000000 ] - [ -0.0028516400000000, -0.0005336700000000, 0.0007217100000000 ] - [ -0.0018058400000000, 0.0009875100000000, -0.0032241200000000 ] - [ -0.0008103200000000, -0.0001429000000000, 0.0003825000000000 ] - [ -0.0048260700000000, 0.0047237200000000, 0.0051410500000000 ] - [ 0.0007681400000000, 0.0001100000000000, -0.0012501500000000 ] - [ 0.2586396300000000, 0.1238870000000000, 0.0199920300000000 ] - [ 0.0008500000000000, -0.0013811100000000, -0.0004462800000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0062436900000000, -0.0000125200000000, -0.0034336600000000 ] - [ 0.0067718100000000, 0.0034948600000000, -0.0008027300000000 ] - [ 0.0006441700000000, 0.0000202400000000, 0.0007486500000000 ] - [ 0.0002171600000000, -0.0007477000000000, 0.0000267700000000 ] - [ -0.0013450200000000, 0.0000203900000000, 0.0001189700000000 ] - [ -0.0075405900000000, -0.0018196700000000, -0.0043344700000000 ] - [ -0.0069134800000000, 0.0056931300000000, -0.0026001600000000 ] - [ -0.0012889900000000, -0.0002303200000000, 0.0002904200000000 ] - [ -0.0033478200000000, 0.0002444300000000, 0.0008679100000000 ] - [ 0.0007843500000000, 0.0008992300000000, -0.0003989700000000 ] - [ 0.0004230500000000, -0.0000012100000000, -0.0016718300000000 ] - [ 0.0063946000000000, 0.0029706300000000, -0.0029005400000000 ] - [ -0.0027531500000000, -0.0001036900000000, -0.0008518800000000 ] - [ 0.0097265000000000, -0.0033248400000000, -0.0035631500000000 ] - [ -0.0260647800000000, 0.0086350000000000, 0.0142767400000000 ] - [ -0.0278486400000000, -0.0157108500000000, 0.0098134600000000 ] - [ 0.7215287800000000, 0.0036258300000000, 0.0076346200000000 ] - [ -0.0048285700000000, 0.0080323500000000, 0.0077342200000000 ] - [ 0.0101975400000000, 0.0023786900000000, 0.0080123300000000 ] - [ -0.0091259700000000, -0.0038852900000000, -0.0109037300000000 ] - [ -0.0029994500000000, -0.0054987100000000, -0.0020771700000000 ] - [ -0.0049196300000000, 0.0002216300000000, 0.0040178500000000 ] - [ 0.0083307700000000, 0.0073801300000000, 0.0016944900000000 ] - [ -0.0097290300000000, 0.0060394100000000, -0.0073464300000000 ] - [ 0.0003349700000000, -0.0035354800000000, 0.0019663300000000 ] - [ -0.0017482400000000, -0.0005820100000000, 0.0003853100000000 ] - [ 0.0009225500000000, -0.0009471200000000, -0.0038782600000000 ] - [ -0.0057129700000000, -0.0098879700000000, 0.0035238200000000 ] - [ 0.0008033800000000, 0.0065650100000000, 0.0014501000000000 ] - [ 0.0024263900000000, 0.0029592200000000, 0.0013951300000000 ] - [ 0.0000962400000000, 0.0012747200000000, -0.0001979400000000 ] - [ 0.0012889600000000, -0.0016112200000000, -0.0012033700000000 ] - [ 0.0015883500000000, 0.0009182700000000, 0.0020650200000000 ] - [ 0.0008310400000000, -0.0000785300000000, -0.0005286200000000 ] - [ 0.0026182800000000, -0.0028145700000000, -0.0003482500000000 ] - [ 0.0009614900000000, 0.0000761900000000, -0.0001175200000000 ] - [ -0.0020023300000000, -0.0035580800000000, 0.0019675500000000 ] - [ 0.0005793800000000, 0.0032126400000000, -0.0004888200000000 ] - [ -0.0012320600000000, -0.0012550400000000, -0.0008871100000000 ] - [ 0.0011980000000000, 0.0003570100000000, -0.0050532700000000 ] - [ 0.0014519600000000, -0.0006909900000000, -0.0038007800000000 ] - [ -0.0003859600000000, 0.0000914700000000, 0.0006312100000000 ] - [ -0.0014510700000000, 0.0001480300000000, -0.0020217300000000 ] - [ 0.0085131900000000, 0.0014182000000000, 0.0008500400000000 ] - [ -0.0002807900000000, 0.0028924600000000, -0.0002380900000000 ] - [ 0.0002499100000000, -0.0000215400000000, 0.0028811900000000 ] - [ -0.0041114500000000, -0.0003284700000000, -0.0000241800000000 ] - [ 0.0076662500000000, 0.0008675200000000, 0.0009706600000000 ] - [ -0.0024418200000000, -0.0024606000000000, -0.0007155600000000 ] - [ 0.0009298900000000, 0.0008732900000000, 0.0018254900000000 ] - [ -0.1182690000000000, 0.0049089600000000, -0.0863495100000000 ] - [ -0.0022712300000000, -0.0077544700000000, -0.0034095900000000 ] - [ -0.0016507300000000, -0.0001200700000000, -0.0018991100000000 ] - [ 0.0018067100000000, -0.0026322400000000, 0.0007342700000000 ] - [ 0.0006474200000000, 0.0002724000000000, -0.0000840800000000 ] - [ -0.0014259200000000, 0.0016649700000000, 0.0027731000000000 ] - [ -0.0043324000000000, -0.0006758000000000, -0.0001533800000000 ] - [ -0.0036925700000000, 0.0019796700000000, -0.0086921000000000 ] - [ 0.0062631000000000, -0.0058939600000000, 0.0051409200000000 ] - [ -0.2122912900000000, 0.0665993500000000, 0.1169805400000000 ] - [ 0.0051376700000000, 0.0064058400000000, -0.0019452700000000 ] - [ 0.0003829100000000, -0.0013550300000000, -0.0034033900000000 ] - [ 0.0016699300000000, -0.0016710400000000, 0.0011443800000000 ] - [ 0.0009412700000000, 0.0005441500000000, 0.0006055900000000 ] - [ -0.0981386100000000, 0.0605499100000000, -0.0167424900000000 ] - [ 0.0031652900000000, 0.0013472000000000, -0.0026491400000000 ] - [ 0.0024836300000000, 0.0012886400000000, -0.0007060900000000 ] - [ 0.0072670700000000, 0.0017614800000000, 0.0083563300000000 ] - [ -0.0000573600000000, 0.0010219600000000, 0.0003409300000000 ] - [ 0.0033667100000000, 0.0016857900000000, -0.0005185700000000 ] - [ 0.0015904600000000, -0.0004821400000000, 0.0020861000000000 ] - [ 0.0006527800000000, 0.0002690900000000, -0.0001155800000000 ] - [ 0.0050561500000000, -0.0052396400000000, -0.0063235500000000 ] - [ -0.0006562600000000, -0.0003840400000000, 0.0014152700000000 ] - [ -0.2729386900000000, -0.1365187100000000, -0.0215786300000000 ] - [ -0.0003578900000000, 0.0002241300000000, 0.0002330200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007449300000000, -0.0047708400000000, 0.0036516500000000 ] - [ -0.0033745000000000, 0.0134501700000000, -0.0024061900000000 ] - [ -0.0007420700000000, 0.0022717800000000, 0.0007050400000000 ] - [ 0.0007801700000000, 0.0000547900000000, -0.0004831700000000 ] - [ -0.0001177200000000, 0.0014601300000000, 0.0000444200000000 ] - [ 0.0005293900000000, -0.0025994300000000, -0.0001682600000000 ] - [ -0.0077620800000000, -0.0024084900000000, -0.0011023600000000 ] - [ 0.0003852100000000, -0.0001282100000000, -0.0001817800000000 ] - [ -0.0013457100000000, -0.0023853900000000, -0.0004134000000000 ] - [ 0.0000136900000000, 0.0020159200000000, -0.0007979500000000 ] - [ -0.0003996800000000, 0.0044340000000000, -0.0003829000000000 ] - [ 0.0101200900000000, 0.0354571500000000, -0.0143592500000000 ] - [ 0.0009714700000000, 0.0016540200000000, -0.0001543700000000 ] - [ 0.0009928000000000, -0.0059058600000000, 0.0057010500000000 ] - [ -0.0109410400000000, 0.0011377000000000, 0.0065187900000000 ] - [ 0.0183045700000000, 0.0097920800000000, -0.0053933700000000 ] - [ 0.0124550200000000, -0.7439808500000000, 0.0067799700000000 ] - [ -0.0069416900000000, -0.0092551500000000, -0.0019764300000000 ] - [ -0.0019783000000000, -0.0001071400000000, -0.0067403100000000 ] - [ 0.0009699000000000, -0.0018484900000000, 0.0073387200000000 ] - [ -0.0064783400000000, 0.0150585300000000, 0.0009635300000000 ] - [ -0.0011743800000000, -0.0024596700000000, 0.0028493100000000 ] - [ -0.0009807500000000, 0.0106748900000000, -0.0004004600000000 ] - [ 0.0004025400000000, 0.0054454200000000, -0.0026350300000000 ] - [ 0.0055397100000000, 0.0047627800000000, 0.0073807200000000 ] - [ 0.0003639200000000, 0.0013810800000000, 0.0002328200000000 ] - [ -0.0073291700000000, 0.0005071400000000, -0.0118174300000000 ] - [ 0.0073760000000000, -0.0073068800000000, 0.0029178100000000 ] - [ -0.0002754800000000, -0.0099368600000000, -0.0018379700000000 ] - [ -0.0008466800000000, 0.0007020200000000, -0.0006339600000000 ] - [ -0.0023351900000000, -0.0002651300000000, -0.0010409000000000 ] - [ 0.0000869000000000, 0.0005586900000000, -0.0005619700000000 ] - [ 0.0001928900000000, -0.0007983100000000, -0.0016113100000000 ] - [ 0.0001039800000000, -0.0006999300000000, -0.0002667100000000 ] - [ 0.0005623300000000, 0.0018689800000000, -0.0004787600000000 ] - [ 0.0001445100000000, -0.0003423800000000, -0.0001339200000000 ] - [ -0.0010430800000000, -0.0080957900000000, 0.0038996700000000 ] - [ -0.0079713100000000, 0.0017029300000000, 0.0013506100000000 ] - [ 0.0005259000000000, -0.0021978400000000, -0.0005120200000000 ] - [ 0.0004981000000000, 0.0011840900000000, -0.0027281600000000 ] - [ 0.0015389900000000, 0.0020827100000000, -0.0002820900000000 ] - [ 0.0015586800000000, -0.0032777500000000, 0.0026001500000000 ] - [ -0.0031151700000000, -0.0049831500000000, -0.0054344800000000 ] - [ -0.0017213300000000, -0.0012296000000000, 0.0011733100000000 ] - [ -0.0024864500000000, -0.0012215000000000, -0.0026895200000000 ] - [ 0.0048905400000000, -0.0020100100000000, 0.0115231400000000 ] - [ 0.0011121700000000, -0.0032479800000000, -0.0010149000000000 ] - [ 0.0000593800000000, -0.0005305000000000, -0.0017259800000000 ] - [ 0.0005573200000000, 0.0016582500000000, 0.0008905600000000 ] - [ 0.0010580600000000, -0.0027981800000000, 0.0003014300000000 ] - [ -0.0038352600000000, 0.0815006400000000, -0.0077881500000000 ] - [ -0.0008217600000000, -0.0050163300000000, -0.0017827300000000 ] - [ -0.0004153900000000, -0.0018061700000000, 0.0023393100000000 ] - [ 0.0002338700000000, -0.0034702000000000, -0.0000569300000000 ] - [ -0.0006798900000000, 0.0013263800000000, -0.0013851000000000 ] - [ 0.0002050300000000, 0.0023023800000000, 0.0036964200000000 ] - [ 0.0010598100000000, -0.0004582600000000, 0.0016205600000000 ] - [ 0.0001355000000000, -0.0016006800000000, 0.0053386900000000 ] - [ 0.0020298100000000, -0.0022580400000000, 0.0021158900000000 ] - [ -0.0695099000000000, 0.1149590800000000, 0.0608567900000000 ] - [ 0.0006352800000000, 0.0057346600000000, -0.0007266600000000 ] - [ 0.0056177200000000, 0.0030382300000000, -0.0021260400000000 ] - [ -0.0008751100000000, -0.0011102000000000, 0.0017361200000000 ] - [ -0.0001652900000000, -0.0006255600000000, 0.0000105500000000 ] - [ -0.0690776500000000, 0.3480194700000000, -0.0696073300000000 ] - [ -0.0010395400000000, 0.0012034200000000, 0.0004925400000000 ] - [ 0.0009964200000000, -0.0032041200000000, 0.0000932600000000 ] - [ -0.0035698500000000, 0.0006463700000000, -0.0050679100000000 ] - [ -0.0004498200000000, -0.0037201200000000, -0.0021380800000000 ] - [ 0.0012781200000000, 0.0018091100000000, -0.0004201300000000 ] - [ -0.0001703000000000, 0.0029985700000000, -0.0026167900000000 ] - [ -0.0002659200000000, -0.0008718200000000, 0.0003317900000000 ] - [ -0.0012100100000000, 0.0059328700000000, 0.0031796100000000 ] - [ 0.0029316700000000, 0.0003703100000000, 0.0021063100000000 ] - [ 0.1263016400000000, 0.1693439900000000, 0.0137318500000000 ] - [ 0.0071818100000000, -0.0095679100000000, -0.0003912500000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007950700000000, 0.0048438500000000, -0.0036052400000000 ] - [ 0.0035245800000000, -0.0135063800000000, 0.0023308200000000 ] - [ 0.0007810800000000, -0.0022297400000000, -0.0007455900000000 ] - [ -0.0008875100000000, -0.0001688300000000, 0.0003826600000000 ] - [ 0.0000765500000000, -0.0015082700000000, -0.0000922400000000 ] - [ -0.0004773000000000, 0.0025523200000000, 0.0002068500000000 ] - [ 0.0076354300000000, 0.0025076500000000, 0.0011981700000000 ] - [ -0.0002783600000000, 0.0000247900000000, 0.0002916300000000 ] - [ 0.0007191600000000, 0.0017484300000000, 0.0010530600000000 ] - [ 0.0006298300000000, -0.0026425300000000, 0.0001772000000000 ] - [ -0.0005826700000000, -0.0034650600000000, -0.0005951800000000 ] - [ -0.0107874600000000, -0.0347417000000000, 0.0136401100000000 ] - [ 0.0000085300000000, -0.0026392500000000, -0.0008210600000000 ] - [ -0.0000540500000000, 0.0068631200000000, -0.0046800400000000 ] - [ 0.0100272200000000, -0.0020695200000000, -0.0055837500000000 ] - [ -0.0177542900000000, -0.0091253200000000, 0.0060238600000000 ] - [ 0.0013473400000000, 0.7244120300000000, 0.0041243300000000 ] - [ 0.0067015000000000, 0.0101447900000000, 0.0029401100000000 ] - [ 0.0029335300000000, -0.0000846800000000, 0.0076956200000000 ] - [ -0.0007485800000000, 0.0009550700000000, -0.0063348600000000 ] - [ 0.0055340400000000, -0.0141214900000000, -0.0007618900000000 ] - [ 0.0002562800000000, 0.0014911500000000, -0.0030492000000000 ] - [ 0.0012015900000000, -0.0097860500000000, -0.0006094100000000 ] - [ 0.0006115300000000, -0.0052203400000000, 0.0017211500000000 ] - [ -0.0057137900000000, -0.0056783900000000, -0.0083260900000000 ] - [ 0.0005613900000000, -0.0023734600000000, -0.0000053200000000 ] - [ 0.0063415700000000, -0.0007453000000000, 0.0109137200000000 ] - [ -0.0083346100000000, 0.0074989600000000, -0.0019993200000000 ] - [ 0.0004604000000000, 0.0098472500000000, 0.0021135500000000 ] - [ 0.0012502100000000, -0.0002845200000000, 0.0005543800000000 ] - [ 0.0025532900000000, 0.0001815200000000, 0.0009830200000000 ] - [ 0.0000685500000000, -0.0004398400000000, 0.0002877400000000 ] - [ 0.0002208100000000, 0.0008736000000000, 0.0011992800000000 ] - [ -0.0000196000000000, 0.0006463300000000, 0.0000314200000000 ] - [ -0.0009712700000000, -0.0019470400000000, 0.0000721100000000 ] - [ -0.0006471500000000, 0.0014872700000000, -0.0000824800000000 ] - [ 0.0008313900000000, 0.0076000600000000, -0.0027428400000000 ] - [ 0.0080648900000000, -0.0014219700000000, -0.0015046200000000 ] - [ -0.0002586500000000, 0.0020449400000000, 0.0006454600000000 ] - [ -0.0005800400000000, -0.0012445300000000, 0.0029479000000000 ] - [ -0.0018054600000000, -0.0022405400000000, 0.0001655800000000 ] - [ -0.0016148800000000, 0.0035350500000000, -0.0026980700000000 ] - [ 0.0028296500000000, 0.0051436800000000, 0.0055352700000000 ] - [ 0.0015740400000000, 0.0014911300000000, -0.0010141300000000 ] - [ 0.0020711800000000, 0.0013038800000000, 0.0030762800000000 ] - [ -0.0037332200000000, 0.0022301000000000, -0.0110177500000000 ] - [ -0.0013531900000000, 0.0033478700000000, 0.0009757100000000 ] - [ -0.0003019600000000, 0.0004317600000000, 0.0017737600000000 ] - [ -0.0004985900000000, -0.0014274900000000, -0.0008066000000000 ] - [ -0.0011384000000000, 0.0028608100000000, -0.0005233300000000 ] - [ 0.0032882400000000, -0.0812047700000000, 0.0062983600000000 ] - [ 0.0012189800000000, 0.0049448400000000, 0.0022138300000000 ] - [ 0.0000124900000000, 0.0013932500000000, -0.0024302700000000 ] - [ -0.0001883600000000, 0.0032298400000000, -0.0000318800000000 ] - [ 0.0007715000000000, -0.0009216800000000, 0.0009789100000000 ] - [ 0.0002010800000000, -0.0027036600000000, -0.0036102800000000 ] - [ -0.0011558400000000, 0.0001793100000000, -0.0018020900000000 ] - [ -0.0012801700000000, 0.0018029200000000, -0.0058741000000000 ] - [ -0.0024536300000000, 0.0026549100000000, -0.0020234700000000 ] - [ 0.0709862100000000, -0.1150114900000000, -0.0627900300000000 ] - [ -0.0006867100000000, -0.0059732100000000, 0.0008161900000000 ] - [ -0.0053475200000000, -0.0029293900000000, 0.0021774800000000 ] - [ -0.0002899700000000, 0.0008944900000000, -0.0012313200000000 ] - [ 0.0000677100000000, 0.0010303600000000, 0.0003873200000000 ] - [ 0.0624363200000000, -0.3249657700000000, 0.0623672900000000 ] - [ 0.0021852000000000, -0.0014094200000000, -0.0010040900000000 ] - [ -0.0008950800000000, 0.0028115600000000, 0.0003067000000000 ] - [ 0.0038231500000000, -0.0005030600000000, 0.0049291100000000 ] - [ 0.0006557500000000, 0.0042202100000000, 0.0032756900000000 ] - [ -0.0007775200000000, -0.0006647900000000, 0.0006282800000000 ] - [ -0.0000437800000000, -0.0024961000000000, 0.0014611600000000 ] - [ 0.0001069800000000, 0.0010122600000000, -0.0000688100000000 ] - [ 0.0014153300000000, -0.0064399500000000, -0.0043178700000000 ] - [ -0.0028006300000000, -0.0006343300000000, -0.0019554800000000 ] - [ -0.1340610900000000, -0.1736995300000000, -0.0143497300000000 ] - [ -0.0066681500000000, 0.0084280500000000, 0.0001873500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0044764800000000, 0.0019145200000000, 0.0119229400000000 ] - [ 0.0007005500000000, -0.0015377800000000, -0.0064951500000000 ] - [ -0.0005814200000000, 0.0004053000000000, -0.0003487800000000 ] - [ 0.0000631100000000, 0.0002228400000000, 0.0021897900000000 ] - [ -0.0005100100000000, 0.0001685900000000, 0.0001648400000000 ] - [ 0.0080669800000000, 0.0008519600000000, -0.0019153700000000 ] - [ 0.0025045800000000, -0.0008901900000000, -0.0009518200000000 ] - [ -0.0003425000000000, -0.0004368800000000, 0.0009732100000000 ] - [ -0.0003460300000000, -0.0001383200000000, 0.0035116300000000 ] - [ 0.0022043500000000, -0.0018744400000000, 0.0028378800000000 ] - [ 0.0001539800000000, 0.0008336700000000, 0.0022672900000000 ] - [ -0.0020516100000000, -0.0098518300000000, -0.0000773800000000 ] - [ 0.0012109900000000, 0.0007764200000000, -0.0029432300000000 ] - [ -0.0093296600000000, 0.0152166900000000, 0.0352328700000000 ] - [ -0.0203269900000000, 0.0060332000000000, 0.0104534900000000 ] - [ -0.0003740100000000, -0.0006590900000000, -0.0041963400000000 ] - [ -0.0121453900000000, 0.0036263300000000, -0.7337130100000000 ] - [ -0.0080919900000000, -0.0020340500000000, 0.0004725100000000 ] - [ -0.0063306200000000, -0.0080858700000000, 0.0051623500000000 ] - [ -0.0015594400000000, -0.0012952500000000, 0.0011226600000000 ] - [ 0.0017349200000000, -0.0003734800000000, -0.0010864500000000 ] - [ 0.0036699100000000, -0.0034397800000000, 0.0158531900000000 ] - [ 0.0020575200000000, 0.0064015500000000, 0.0048468600000000 ] - [ 0.0015784600000000, 0.0020580400000000, -0.0086944100000000 ] - [ 0.0047208800000000, 0.0095816700000000, -0.0079128600000000 ] - [ 0.0007304700000000, -0.0003737100000000, 0.0015268500000000 ] - [ 0.0003467800000000, 0.0015540600000000, 0.0087732800000000 ] - [ -0.0061082600000000, -0.0047215200000000, 0.0000061700000000 ] - [ -0.0003173900000000, 0.0004360800000000, 0.0009087600000000 ] - [ 0.0015114200000000, 0.0022303400000000, 0.0025169300000000 ] - [ -0.0017096500000000, -0.0021672400000000, 0.0011543600000000 ] - [ -0.0006299400000000, 0.0002853400000000, -0.0033597700000000 ] - [ 0.0005699600000000, -0.0006131900000000, -0.0009436400000000 ] - [ 0.0002816900000000, -0.0001385000000000, -0.0007342400000000 ] - [ 0.0015864800000000, -0.0013708400000000, 0.0009960600000000 ] - [ -0.0004994100000000, 0.0006896100000000, -0.0007413900000000 ] - [ -0.0002142700000000, -0.0011085700000000, 0.0003212800000000 ] - [ 0.0035974300000000, 0.0019968000000000, -0.0003916900000000 ] - [ 0.0004589600000000, -0.0011525900000000, -0.0039695000000000 ] - [ 0.0013668500000000, 0.0011384800000000, -0.0102628200000000 ] - [ 0.0013578600000000, 0.0003439200000000, -0.0017278400000000 ] - [ -0.0001878200000000, 0.0002287800000000, -0.0021916900000000 ] - [ 0.0007499100000000, -0.0010980200000000, 0.0052815500000000 ] - [ 0.0000337500000000, -0.0000621800000000, 0.0021490400000000 ] - [ -0.0038880800000000, -0.0097532800000000, 0.0009560000000000 ] - [ -0.0017976000000000, 0.0010933200000000, -0.0049053200000000 ] - [ -0.0009784300000000, -0.0019486100000000, -0.0016100200000000 ] - [ 0.0026140100000000, -0.0003978000000000, -0.0008461400000000 ] - [ 0.0024673700000000, 0.0046972600000000, -0.0042959100000000 ] - [ -0.0002754900000000, 0.0002067300000000, 0.0000137300000000 ] - [ 0.0976073000000000, -0.0118915600000000, 0.3370921000000000 ] - [ -0.0006435300000000, -0.0054036000000000, -0.0029820500000000 ] - [ 0.0019573100000000, 0.0028075500000000, -0.0035713500000000 ] - [ -0.0000416200000000, -0.0007413200000000, 0.0016486900000000 ] - [ -0.0064677500000000, 0.0023962200000000, -0.0096685000000000 ] - [ 0.0021122100000000, -0.0036387800000000, -0.0073388700000000 ] - [ 0.0017986200000000, 0.0031175600000000, -0.0027788000000000 ] - [ 0.0018170600000000, 0.0018320700000000, 0.0006178900000000 ] - [ 0.0026107200000000, -0.0029180500000000, 0.0060167100000000 ] - [ -0.1165881300000000, 0.0588640100000000, 0.1845937700000000 ] - [ 0.0036086000000000, 0.0037170400000000, 0.0009194400000000 ] - [ 0.0074801400000000, -0.0014541800000000, 0.0002772300000000 ] - [ -0.0032206100000000, 0.0008836800000000, 0.0034968700000000 ] - [ -0.0004075800000000, 0.0000679400000000, -0.0006690000000000 ] - [ 0.0182319000000000, -0.0689251500000000, 0.0972826700000000 ] - [ 0.0021215800000000, 0.0004726500000000, -0.0020482400000000 ] - [ -0.0009744300000000, -0.0003957100000000, 0.0013831700000000 ] - [ 0.0006148400000000, -0.0002163600000000, 0.0004019400000000 ] - [ -0.0009428200000000, -0.0028597700000000, 0.0006088500000000 ] - [ -0.0007554200000000, 0.0007785700000000, -0.0031268600000000 ] - [ -0.0002571100000000, 0.0008945800000000, -0.0016242000000000 ] - [ -0.0001530400000000, 0.0001437700000000, -0.0005331700000000 ] - [ 0.0009938600000000, 0.0012411400000000, 0.0011005900000000 ] - [ 0.0002303100000000, -0.0001674100000000, -0.0019648100000000 ] - [ 0.0183138700000000, 0.0129489000000000, 0.0830727400000000 ] - [ -0.0012659500000000, 0.0009777100000000, 0.0004924200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0045682400000000, -0.0019002100000000, -0.0120093300000000 ] - [ -0.0005885800000000, 0.0016509000000000, 0.0063823300000000 ] - [ 0.0006275400000000, -0.0003604600000000, 0.0002965300000000 ] - [ -0.0001661200000000, -0.0003274400000000, -0.0023010100000000 ] - [ 0.0004638400000000, -0.0002147100000000, -0.0002068800000000 ] - [ -0.0080094500000000, -0.0009027100000000, 0.0019538200000000 ] - [ -0.0026199300000000, 0.0009986100000000, 0.0010748400000000 ] - [ 0.0004457300000000, 0.0003287400000000, -0.0008696300000000 ] - [ -0.0002923100000000, -0.0004893400000000, -0.0028790600000000 ] - [ -0.0015650200000000, 0.0012383400000000, -0.0034794700000000 ] - [ -0.0011345800000000, 0.0001323800000000, -0.0032329700000000 ] - [ 0.0014436000000000, 0.0105431500000000, -0.0005124000000000 ] - [ -0.0002445800000000, -0.0017472500000000, 0.0019682800000000 ] - [ 0.0103286900000000, -0.0141825200000000, -0.0340939400000000 ] - [ 0.0194216900000000, -0.0070327800000000, -0.0094432400000000 ] - [ 0.0009642300000000, 0.0012699500000000, 0.0048332400000000 ] - [ -0.0053293500000000, 0.0011562200000000, 0.7145130600000000 ] - [ 0.0078260000000000, 0.0029319300000000, 0.0004894600000000 ] - [ 0.0073073700000000, 0.0078304000000000, -0.0042579700000000 ] - [ 0.0017483600000000, 0.0003784300000000, -0.0001306100000000 ] - [ -0.0026446100000000, 0.0013473400000000, 0.0013183800000000 ] - [ -0.0045691900000000, 0.0024610600000000, -0.0161120300000000 ] - [ -0.0018133500000000, -0.0055005200000000, -0.0058177300000000 ] - [ -0.0006077100000000, -0.0018160100000000, 0.0077534200000000 ] - [ -0.0049193300000000, -0.0104887800000000, 0.0068969900000000 ] - [ 0.0001878300000000, -0.0006101100000000, -0.0013177700000000 ] - [ -0.0013712600000000, -0.0017531100000000, -0.0097154300000000 ] - [ 0.0051443700000000, 0.0049182100000000, 0.0009350100000000 ] - [ 0.0004723500000000, -0.0005673600000000, -0.0006442900000000 ] - [ -0.0011057800000000, -0.0018174600000000, -0.0026061700000000 ] - [ 0.0019405300000000, 0.0020826200000000, -0.0012015900000000 ] - [ 0.0007836200000000, -0.0001507600000000, 0.0031010000000000 ] - [ -0.0001494200000000, 0.0007011100000000, 0.0005305700000000 ] - [ -0.0001981400000000, 0.0000837400000000, 0.0005098700000000 ] - [ -0.0019761900000000, 0.0012774600000000, -0.0013950700000000 ] - [ -0.0000019500000000, 0.0004563100000000, 0.0005282600000000 ] - [ -0.0000036800000000, 0.0006145600000000, 0.0008155400000000 ] - [ -0.0034964100000000, -0.0017280200000000, 0.0002190000000000 ] - [ -0.0001957000000000, 0.0009945000000000, 0.0040898600000000 ] - [ -0.0014843300000000, -0.0011903500000000, 0.0105388700000000 ] - [ -0.0016193600000000, -0.0005020000000000, 0.0016046500000000 ] - [ 0.0001412400000000, -0.0000032600000000, 0.0021134900000000 ] - [ -0.0010153100000000, 0.0012572100000000, -0.0051421100000000 ] - [ -0.0001538300000000, 0.0003286000000000, -0.0019786400000000 ] - [ 0.0034672700000000, 0.0098195100000000, -0.0005364800000000 ] - [ 0.0029668800000000, -0.0009062800000000, 0.0054393500000000 ] - [ 0.0007250000000000, 0.0020525200000000, 0.0015510600000000 ] - [ -0.0028252400000000, 0.0003104500000000, 0.0008955700000000 ] - [ -0.0024091300000000, -0.0044275100000000, 0.0043952600000000 ] - [ 0.0001871400000000, -0.0001490600000000, -0.0002621800000000 ] - [ -0.0882772600000000, 0.0109913600000000, -0.3145459700000000 ] - [ 0.0010377000000000, 0.0053194500000000, 0.0033811600000000 ] - [ -0.0023632600000000, -0.0032058000000000, 0.0034859000000000 ] - [ 0.0000977200000000, 0.0004937800000000, -0.0017319700000000 ] - [ 0.0065461300000000, -0.0019893100000000, 0.0092694400000000 ] - [ -0.0016946700000000, 0.0032198400000000, 0.0074261600000000 ] - [ -0.0019231200000000, -0.0033744800000000, 0.0026183900000000 ] - [ -0.0029590000000000, -0.0016098700000000, -0.0011133900000000 ] - [ -0.0029952700000000, 0.0033014600000000, -0.0059180800000000 ] - [ 0.1241436500000000, -0.0631764900000000, -0.1897663000000000 ] - [ -0.0036593900000000, -0.0039485400000000, -0.0008400000000000 ] - [ -0.0071996600000000, 0.0015333000000000, -0.0002189400000000 ] - [ 0.0020717700000000, -0.0011019100000000, -0.0029815300000000 ] - [ 0.0003206500000000, 0.0003412900000000, 0.0010743300000000 ] - [ -0.0183712000000000, 0.0689528900000000, -0.0967105000000000 ] - [ -0.0009686800000000, -0.0006810500000000, 0.0015247100000000 ] - [ 0.0010632200000000, -0.0000114600000000, -0.0009800000000000 ] - [ -0.0003380100000000, 0.0003735000000000, -0.0005379200000000 ] - [ 0.0011538600000000, 0.0033626900000000, 0.0005466300000000 ] - [ 0.0012516500000000, 0.0003637800000000, 0.0033476000000000 ] - [ 0.0000544500000000, -0.0003839600000000, 0.0004686700000000 ] - [ -0.0000046800000000, -0.0000112000000000, 0.0007996200000000 ] - [ -0.0007757800000000, -0.0017401600000000, -0.0022363800000000 ] - [ -0.0000921300000000, -0.0001041700000000, 0.0021265500000000 ] - [ -0.0173961700000000, -0.0131941400000000, -0.0823788800000000 ] - [ 0.0017623000000000, -0.0021170400000000, -0.0007109700000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002565500000000, -0.0003171400000000, 0.0003392700000000 ] - [ 0.0007393900000000, -0.0004321700000000, -0.0002635600000000 ] - [ 0.0014259700000000, 0.0006140600000000, -0.0005809800000000 ] - [ -0.0003215000000000, 0.0000733700000000, -0.0000355800000000 ] - [ -0.0016090000000000, 0.0001229600000000, -0.0006976100000000 ] - [ -0.0004722400000000, -0.0000570000000000, 0.0000551200000000 ] - [ 0.0010622600000000, -0.0006302100000000, -0.0001443500000000 ] - [ 0.0001582900000000, 0.0000314500000000, 0.0001584800000000 ] - [ -0.0004554100000000, -0.0004888800000000, 0.0002454400000000 ] - [ -0.0007717900000000, -0.0004283400000000, -0.0002689400000000 ] - [ 0.0023562100000000, 0.0022751000000000, -0.0018484100000000 ] - [ -0.0037006700000000, 0.0024871900000000, 0.0013227100000000 ] - [ -0.0046794400000000, -0.0017730000000000, 0.0020565600000000 ] - [ 0.0008776400000000, 0.0002425000000000, 0.0001608700000000 ] - [ -0.0018280900000000, -0.0008386200000000, 0.0005068800000000 ] - [ 0.0075464100000000, -0.0084827400000000, -0.0030106900000000 ] - [ -0.0002760000000000, 0.0001005300000000, -0.0005036000000000 ] - [ 0.0019506600000000, -0.0003215600000000, 0.0015794200000000 ] - [ 0.0010616900000000, -0.0004086200000000, -0.0012171900000000 ] - [ -0.0001907500000000, -0.0000425300000000, -0.0009291700000000 ] - [ 0.0983555000000000, 0.0662310000000000, 0.0184299700000000 ] - [ -0.0011892400000000, -0.0006751600000000, -0.0000399900000000 ] - [ -0.0025928900000000, 0.0003915800000000, 0.0012244400000000 ] - [ -0.0045646800000000, 0.0012996000000000, -0.0003823200000000 ] - [ -0.0021574000000000, 0.0008776900000000, -0.0025132300000000 ] - [ -0.0007510600000000, -0.0004985900000000, 0.0008143600000000 ] - [ 0.0016748800000000, -0.0005370400000000, 0.0001398000000000 ] - [ -0.0026072600000000, -0.0009673800000000, -0.0007151400000000 ] - [ -0.0942489400000000, -0.0722816800000000, -0.0177242200000000 ] - [ 0.0014708100000000, 0.0012665600000000, 0.0009621600000000 ] - [ 0.0019198700000000, -0.0002923600000000, 0.0000635800000000 ] - [ 0.0003373700000000, 0.0001570200000000, -0.0001692500000000 ] - [ -0.0001653200000000, -0.0002421900000000, 0.0002033600000000 ] - [ 0.0002755100000000, -0.0001048700000000, -0.0010805600000000 ] - [ -0.0006084600000000, 0.0013550500000000, -0.0011250700000000 ] - [ 0.0005888400000000, 0.0002624000000000, -0.0002090100000000 ] - [ 0.0007698800000000, -0.0001592900000000, -0.0003688400000000 ] - [ 0.0017331900000000, -0.0001325400000000, 0.0001114300000000 ] - [ 0.0009547600000000, -0.0003248000000000, -0.0011095600000000 ] - [ 0.0002058000000000, 0.0000620800000000, -0.0000242100000000 ] - [ -0.0004062000000000, 0.0001103000000000, -0.0005980100000000 ] - [ -0.0006050300000000, 0.0003912100000000, 0.0000554500000000 ] - [ 0.0010264200000000, -0.0007220900000000, 0.0014982700000000 ] - [ 0.0029112100000000, -0.0006192400000000, -0.0006372000000000 ] - [ 0.0000032500000000, -0.0002674400000000, 0.0006558400000000 ] - [ -0.0001250000000000, -0.0000649000000000, -0.0009306400000000 ] - [ 0.0011137300000000, -0.0001767300000000, -0.0019275500000000 ] - [ 0.0002498700000000, -0.0002415500000000, 0.0002356800000000 ] - [ -0.0000654700000000, 0.0006017400000000, 0.0003801300000000 ] - [ -0.0096421200000000, 0.0155145700000000, 0.0130030000000000 ] - [ 0.0002513800000000, 0.0002305100000000, 0.0005806700000000 ] - [ 0.0012123300000000, 0.0004420600000000, -0.0000390200000000 ] - [ -0.0007461200000000, -0.0007045400000000, 0.0007480700000000 ] - [ 0.0016297000000000, -0.0009668500000000, -0.0002067000000000 ] - [ 0.0003304100000000, 0.0001912500000000, -0.0000867400000000 ] - [ -0.0002202200000000, -0.0000617000000000, -0.0000034100000000 ] - [ -0.0005425100000000, 0.0001389800000000, 0.0007230800000000 ] - [ -0.0016513800000000, 0.0009973800000000, 0.0011496600000000 ] - [ 0.0013505400000000, -0.0003894000000000, 0.0007272000000000 ] - [ 0.0003774700000000, 0.0000375000000000, -0.0003549600000000 ] - [ 0.0004464900000000, 0.0003733600000000, 0.0001800200000000 ] - [ -0.0009715200000000, 0.0000205000000000, -0.0001359500000000 ] - [ 0.0012908900000000, -0.0001734300000000, -0.0005144600000000 ] - [ 0.0001617300000000, 0.0001411300000000, 0.0004095000000000 ] - [ -0.0000007200000000, -0.0003775600000000, -0.0000825400000000 ] - [ 0.0011067000000000, 0.0001749800000000, -0.0001443100000000 ] - [ 0.0046762800000000, 0.0340856300000000, -0.0035948300000000 ] - [ 0.0001160700000000, -0.0006366600000000, 0.0007664400000000 ] - [ 0.0005906200000000, -0.0000435100000000, 0.0010354300000000 ] - [ 0.0007110300000000, 0.0007817500000000, 0.0001023900000000 ] - [ -0.0000935500000000, -0.0000357500000000, -0.0001617600000000 ] - [ 0.0002369900000000, 0.0002894700000000, -0.0000350700000000 ] - [ -0.0001290200000000, -0.0005462000000000, -0.0009949000000000 ] - [ -0.0009337700000000, 0.0000407300000000, 0.0003257700000000 ] - [ -0.0006746300000000, 0.0004888400000000, 0.0004275000000000 ] - [ -0.0055171900000000, -0.0364377900000000, -0.0059683800000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003062500000000, 0.0003606400000000, -0.0002889800000000 ] - [ -0.0004365500000000, 0.0005777600000000, 0.0001987300000000 ] - [ -0.0013752000000000, -0.0005620300000000, 0.0005394800000000 ] - [ 0.0002147600000000, -0.0001816100000000, -0.0000741400000000 ] - [ 0.0015503500000000, -0.0001621900000000, 0.0006497400000000 ] - [ 0.0005218300000000, 0.0000045500000000, -0.0000071000000000 ] - [ -0.0011762300000000, 0.0007177200000000, 0.0002542800000000 ] - [ -0.0000498200000000, -0.0001392200000000, -0.0000535800000000 ] - [ -0.0001760500000000, -0.0001497800000000, 0.0003792000000000 ] - [ 0.0014017800000000, -0.0001984900000000, -0.0003693800000000 ] - [ -0.0033141800000000, -0.0012761700000000, 0.0008448400000000 ] - [ 0.0031140100000000, -0.0018707400000000, -0.0019651900000000 ] - [ 0.0056381300000000, 0.0007987900000000, -0.0030142300000000 ] - [ 0.0000940900000000, 0.0007235700000000, 0.0008102900000000 ] - [ 0.0008571500000000, -0.0001413600000000, 0.0004708100000000 ] - [ -0.0068281300000000, 0.0091896300000000, 0.0036645000000000 ] - [ 0.0011673600000000, 0.0008322200000000, 0.0002810300000000 ] - [ -0.0021829800000000, 0.0012074800000000, -0.0006133500000000 ] - [ -0.0000950300000000, 0.0001793500000000, 0.0021026200000000 ] - [ 0.0004190500000000, -0.0008546700000000, 0.0019219000000000 ] - [ -0.0984791700000000, -0.0651215900000000, -0.0181732200000000 ] - [ 0.0002922300000000, -0.0002971700000000, -0.0001893200000000 ] - [ 0.0028082400000000, 0.0005285500000000, -0.0021906400000000 ] - [ 0.0055557400000000, -0.0010543400000000, -0.0005122400000000 ] - [ 0.0019352200000000, -0.0017746400000000, 0.0015560900000000 ] - [ 0.0016471800000000, -0.0004725200000000, -0.0005952300000000 ] - [ -0.0026473300000000, 0.0003037800000000, -0.0010624800000000 ] - [ 0.0016436800000000, 0.0011809200000000, 0.0016176800000000 ] - [ 0.0933001800000000, 0.0725947200000000, 0.0178480300000000 ] - [ -0.0010431900000000, -0.0008294500000000, -0.0010271500000000 ] - [ -0.0016302500000000, 0.0001918700000000, -0.0001139100000000 ] - [ -0.0001705100000000, -0.0000521400000000, -0.0001091700000000 ] - [ 0.0005980100000000, 0.0002938300000000, -0.0006335000000000 ] - [ -0.0001765800000000, 0.0000578500000000, 0.0007951200000000 ] - [ 0.0001727300000000, -0.0014110600000000, 0.0006971400000000 ] - [ -0.0011081300000000, 0.0008970400000000, 0.0000014700000000 ] - [ -0.0009799300000000, -0.0003751800000000, 0.0015320000000000 ] - [ -0.0016315500000000, 0.0004165000000000, -0.0002760500000000 ] - [ -0.0006693000000000, 0.0001524800000000, 0.0012136000000000 ] - [ -0.0003058600000000, -0.0001086100000000, 0.0003127400000000 ] - [ 0.0001248600000000, -0.0002763000000000, 0.0004957000000000 ] - [ 0.0005571100000000, -0.0001007300000000, -0.0001509300000000 ] - [ -0.0013131400000000, 0.0008862800000000, -0.0014091300000000 ] - [ -0.0030442900000000, 0.0009002800000000, 0.0008140000000000 ] - [ -0.0004376700000000, 0.0003266400000000, -0.0002305700000000 ] - [ 0.0012898000000000, 0.0002795000000000, 0.0014674200000000 ] - [ -0.0013934200000000, 0.0002713800000000, 0.0018641700000000 ] - [ -0.0005440100000000, 0.0001369300000000, -0.0001914900000000 ] - [ 0.0001138300000000, -0.0003097700000000, -0.0002759500000000 ] - [ 0.0096898900000000, -0.0155063200000000, -0.0134221100000000 ] - [ -0.0001484800000000, -0.0001746100000000, -0.0002927800000000 ] - [ -0.0007786600000000, -0.0005129600000000, 0.0004579700000000 ] - [ 0.0003168200000000, 0.0002651700000000, -0.0007995800000000 ] - [ -0.0015804600000000, 0.0006661400000000, 0.0001014300000000 ] - [ -0.0002696600000000, 0.0002367600000000, -0.0003469800000000 ] - [ 0.0006444100000000, -0.0003641900000000, 0.0000756800000000 ] - [ 0.0004440200000000, -0.0004201400000000, -0.0008844900000000 ] - [ 0.0004895800000000, -0.0007898100000000, -0.0016662200000000 ] - [ -0.0017759400000000, 0.0008232600000000, -0.0006700000000000 ] - [ -0.0004366000000000, -0.0004541300000000, -0.0000794700000000 ] - [ -0.0004955800000000, -0.0006507600000000, -0.0000825000000000 ] - [ 0.0012634500000000, 0.0000839500000000, 0.0001829900000000 ] - [ -0.0024559200000000, -0.0000393800000000, 0.0010438000000000 ] - [ -0.0002225000000000, 0.0002838300000000, 0.0000314500000000 ] - [ -0.0001677900000000, 0.0002977500000000, -0.0002029400000000 ] - [ 0.0000532300000000, -0.0003798000000000, -0.0003744100000000 ] - [ -0.0046639000000000, -0.0350179300000000, 0.0042053700000000 ] - [ 0.0001570800000000, 0.0008121300000000, -0.0008845400000000 ] - [ -0.0003796500000000, 0.0005636000000000, 0.0001272900000000 ] - [ -0.0001914100000000, 0.0003797100000000, 0.0001085300000000 ] - [ -0.0001172700000000, 0.0005615900000000, -0.0010050100000000 ] - [ -0.0004057400000000, -0.0001840700000000, 0.0003178500000000 ] - [ 0.0003371300000000, 0.0000371600000000, -0.0001604700000000 ] - [ 0.0010401200000000, -0.0003153200000000, -0.0001523200000000 ] - [ 0.0001661200000000, -0.0016312800000000, -0.0002190900000000 ] - [ 0.0059851300000000, 0.0351391600000000, 0.0057849200000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005335600000000, -0.0011499300000000, 0.0007378300000000 ] - [ -0.0022245800000000, 0.0023597300000000, -0.0000959000000000 ] - [ 0.0007227500000000, 0.0016012700000000, 0.0021192300000000 ] - [ 0.0000737600000000, -0.0001599300000000, -0.0002811200000000 ] - [ -0.0016256000000000, 0.0017242700000000, -0.0003655000000000 ] - [ 0.0000363100000000, -0.0009390300000000, 0.0000217400000000 ] - [ -0.0008371700000000, -0.0048926400000000, -0.0003001900000000 ] - [ 0.0006423300000000, 0.0001847200000000, -0.0005219900000000 ] - [ -0.0005196300000000, -0.0024363300000000, -0.0003783800000000 ] - [ -0.0004544400000000, 0.0011090400000000, -0.0011427800000000 ] - [ 0.0018501500000000, 0.0071386800000000, -0.0042986100000000 ] - [ 0.0085646300000000, -0.0037821300000000, -0.0028093800000000 ] - [ -0.0067717900000000, -0.0012374900000000, 0.0038309800000000 ] - [ 0.0002971300000000, -0.0019941000000000, -0.0001313200000000 ] - [ -0.0003704600000000, -0.0013501400000000, 0.0009790200000000 ] - [ -0.0053707800000000, 0.0142325000000000, 0.0042230000000000 ] - [ -0.0062231400000000, -0.0094364000000000, 0.0003860600000000 ] - [ -0.0000293300000000, -0.0081727400000000, -0.0011920600000000 ] - [ -0.0045291900000000, 0.0003653100000000, -0.0079632600000000 ] - [ 0.0036664300000000, -0.0009369300000000, 0.0085258400000000 ] - [ 0.0572628500000000, 0.3257965700000000, 0.0658056200000000 ] - [ -0.0006525500000000, -0.0014231600000000, -0.0001944400000000 ] - [ -0.0017164900000000, 0.0047249900000000, -0.0015832000000000 ] - [ 0.0059691600000000, 0.0053445900000000, 0.0016495500000000 ] - [ -0.0002782300000000, 0.0002656700000000, 0.0023849100000000 ] - [ -0.0012389600000000, 0.0000240300000000, 0.0003285500000000 ] - [ -0.0002435500000000, -0.0017976700000000, -0.0041684900000000 ] - [ -0.0010606600000000, -0.0039276200000000, -0.0004972900000000 ] - [ -0.0689805200000000, -0.4286137800000000, -0.0995058300000000 ] - [ 0.0018257300000000, 0.0021779600000000, 0.0012827300000000 ] - [ 0.0008970400000000, 0.0002705600000000, -0.0008460200000000 ] - [ 0.0000039600000000, 0.0004565000000000, 0.0000120900000000 ] - [ -0.0004135600000000, -0.0011130200000000, -0.0026148400000000 ] - [ 0.0003914600000000, -0.0005846600000000, -0.0010690700000000 ] - [ -0.0014850900000000, 0.0047318800000000, -0.0016873800000000 ] - [ 0.0007934900000000, -0.0002423900000000, -0.0000793500000000 ] - [ -0.0006410100000000, -0.0030687100000000, 0.0020864400000000 ] - [ -0.0006224700000000, 0.0011395000000000, 0.0004330400000000 ] - [ 0.0007418200000000, -0.0010904700000000, 0.0001232100000000 ] - [ 0.0000057900000000, 0.0003287800000000, 0.0001274500000000 ] - [ -0.0002507900000000, 0.0015704500000000, 0.0006366900000000 ] - [ -0.0002752600000000, 0.0003183600000000, 0.0007412900000000 ] - [ -0.0014849000000000, -0.0003793500000000, -0.0020348800000000 ] - [ -0.0060746200000000, -0.0017615300000000, 0.0009332300000000 ] - [ -0.0000390000000000, 0.0006113500000000, -0.0003646800000000 ] - [ 0.0006112000000000, 0.0011845000000000, 0.0026354800000000 ] - [ 0.0012291600000000, -0.0018709200000000, -0.0008701300000000 ] - [ -0.0019391100000000, -0.0006575000000000, -0.0010259700000000 ] - [ 0.0011378700000000, 0.0020334200000000, 0.0019677500000000 ] - [ 0.0084748900000000, 0.0060566100000000, 0.0171129800000000 ] - [ 0.0013289300000000, 0.0018790400000000, 0.0009184200000000 ] - [ 0.0002692800000000, -0.0013228900000000, -0.0001595200000000 ] - [ -0.0004325400000000, -0.0025381100000000, 0.0035016800000000 ] - [ 0.0002188900000000, -0.0041187200000000, -0.0009692400000000 ] - [ 0.0000990200000000, 0.0006526100000000, -0.0001719500000000 ] - [ -0.0002851200000000, 0.0012092600000000, 0.0017189300000000 ] - [ 0.0020457900000000, -0.0006911200000000, 0.0013451400000000 ] - [ 0.0031017500000000, 0.0006913000000000, 0.0093949300000000 ] - [ -0.0010267500000000, -0.0002664600000000, -0.0004979000000000 ] - [ 0.0016301000000000, 0.0014325300000000, -0.0008178200000000 ] - [ 0.0001173300000000, 0.0022852200000000, -0.0001793800000000 ] - [ 0.0009411600000000, 0.0023428200000000, -0.0000451500000000 ] - [ -0.0018170200000000, -0.0010350900000000, 0.0007706500000000 ] - [ 0.0005794400000000, -0.0003179100000000, 0.0009421900000000 ] - [ 0.0002334800000000, 0.0066782900000000, -0.0015353500000000 ] - [ 0.0006859500000000, 0.0009191100000000, 0.0003542700000000 ] - [ 0.0239740100000000, 0.0247147500000000, -0.0040515800000000 ] - [ -0.0028523900000000, 0.0030897100000000, -0.0060929600000000 ] - [ 0.0001444900000000, -0.0010471000000000, -0.0002626900000000 ] - [ 0.0005413900000000, 0.0011665700000000, 0.0001671000000000 ] - [ -0.0004458700000000, 0.0022791800000000, -0.0028295200000000 ] - [ 0.0001290100000000, 0.0001120900000000, 0.0001720500000000 ] - [ -0.0011622500000000, 0.0076589500000000, 0.0036404000000000 ] - [ 0.0001200800000000, 0.0008604800000000, 0.0012699000000000 ] - [ 0.0064317600000000, 0.0069889800000000, -0.0001542500000000 ] - [ -0.0128813900000000, 0.0436438400000000, 0.0105089900000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004819000000000, 0.0012009200000000, -0.0006839400000000 ] - [ 0.0023722600000000, -0.0022226100000000, -0.0000017400000000 ] - [ -0.0006701700000000, -0.0015822200000000, -0.0021398000000000 ] - [ -0.0001820900000000, 0.0000460600000000, 0.0001720300000000 ] - [ 0.0015668400000000, -0.0017719500000000, 0.0003136200000000 ] - [ 0.0000151800000000, 0.0008878100000000, 0.0000263200000000 ] - [ 0.0007376200000000, 0.0049908000000000, 0.0004201700000000 ] - [ -0.0005325600000000, -0.0002866900000000, 0.0006272400000000 ] - [ -0.0001100600000000, 0.0017903800000000, 0.0010037800000000 ] - [ 0.0010903900000000, -0.0017351900000000, 0.0005052500000000 ] - [ -0.0028320100000000, -0.0061496700000000, 0.0032678400000000 ] - [ -0.0092490200000000, 0.0044075000000000, 0.0021999700000000 ] - [ 0.0077552000000000, 0.0002507600000000, -0.0048121800000000 ] - [ 0.0006771400000000, 0.0029627800000000, 0.0010983900000000 ] - [ -0.0006041500000000, 0.0003835300000000, 0.0000012000000000 ] - [ 0.0055006400000000, -0.0124186800000000, -0.0030693600000000 ] - [ 0.0070716700000000, 0.0103869500000000, -0.0006134400000000 ] - [ -0.0002034000000000, 0.0090199300000000, 0.0021291000000000 ] - [ 0.0054811500000000, -0.0005687900000000, 0.0088583900000000 ] - [ -0.0034347300000000, 0.0000721600000000, -0.0074963200000000 ] - [ -0.0643916400000000, -0.3471848300000000, -0.0722610800000000 ] - [ -0.0002485100000000, 0.0004529100000000, -0.0000326900000000 ] - [ 0.0019888200000000, -0.0038329900000000, 0.0006103900000000 ] - [ -0.0049873200000000, -0.0051041700000000, -0.0025455700000000 ] - [ 0.0000600600000000, -0.0011821900000000, -0.0033585100000000 ] - [ 0.0021332400000000, -0.0009952100000000, -0.0001084300000000 ] - [ -0.0007118600000000, 0.0015483700000000, 0.0032773600000000 ] - [ 0.0000848800000000, 0.0041365400000000, 0.0014019700000000 ] - [ 0.0759994600000000, 0.4511285500000000, 0.1061406100000000 ] - [ -0.0013971300000000, -0.0017408800000000, -0.0013445400000000 ] - [ -0.0006218100000000, -0.0003673000000000, 0.0008046100000000 ] - [ 0.0001647600000000, -0.0003505100000000, -0.0002944600000000 ] - [ 0.0008639300000000, 0.0011459300000000, 0.0021692000000000 ] - [ -0.0002918800000000, 0.0005481300000000, 0.0007867000000000 ] - [ 0.0010435100000000, -0.0047763100000000, 0.0012624200000000 ] - [ -0.0013122500000000, 0.0014060700000000, -0.0001316300000000 ] - [ 0.0004242600000000, 0.0025697200000000, -0.0009308900000000 ] - [ 0.0007400400000000, -0.0008613000000000, -0.0006056600000000 ] - [ -0.0004729500000000, 0.0009295600000000, -0.0000000500000000 ] - [ -0.0001045300000000, -0.0003770000000000, 0.0001538500000000 ] - [ -0.0000328900000000, -0.0017392000000000, -0.0007260000000000 ] - [ 0.0002300500000000, -0.0000276300000000, -0.0008391200000000 ] - [ 0.0012063700000000, 0.0005609600000000, 0.0021519500000000 ] - [ 0.0059505800000000, 0.0020187000000000, -0.0007637000000000 ] - [ -0.0003940600000000, -0.0005471300000000, 0.0007947300000000 ] - [ 0.0005439700000000, -0.0009734400000000, -0.0021315700000000 ] - [ -0.0015400500000000, 0.0019668800000000, 0.0008455900000000 ] - [ 0.0016470800000000, 0.0005500200000000, 0.0010599100000000 ] - [ -0.0010894300000000, -0.0017625100000000, -0.0018708500000000 ] - [ -0.0086446000000000, -0.0058631400000000, -0.0174923300000000 ] - [ -0.0012184300000000, -0.0018387400000000, -0.0006213000000000 ] - [ 0.0001472800000000, 0.0012520700000000, 0.0005840200000000 ] - [ 0.0000065100000000, 0.0020981900000000, -0.0035523100000000 ] - [ -0.0001798100000000, 0.0038311900000000, 0.0008668500000000 ] - [ -0.0000375600000000, -0.0002282000000000, -0.0002628500000000 ] - [ 0.0007108800000000, -0.0016410500000000, -0.0016530500000000 ] - [ -0.0021471200000000, 0.0004064900000000, -0.0015173000000000 ] - [ -0.0042461200000000, -0.0005109300000000, -0.0098755000000000 ] - [ 0.0005903300000000, 0.0006961200000000, 0.0005611800000000 ] - [ -0.0016711600000000, -0.0018732000000000, 0.0003748500000000 ] - [ -0.0001627900000000, -0.0025674100000000, 0.0002758700000000 ] - [ -0.0006466200000000, -0.0022387000000000, 0.0000983900000000 ] - [ 0.0006453300000000, 0.0008250800000000, -0.0002476500000000 ] - [ -0.0006376000000000, 0.0007523700000000, -0.0005034300000000 ] - [ -0.0003923300000000, -0.0067833100000000, 0.0012526800000000 ] - [ 0.0004779900000000, -0.0011285000000000, -0.0008777500000000 ] - [ -0.0244071900000000, -0.0255252900000000, 0.0045811600000000 ] - [ 0.0031098900000000, -0.0029138700000000, 0.0059363400000000 ] - [ 0.0000623400000000, 0.0015772300000000, 0.0014265600000000 ] - [ -0.0000245200000000, -0.0000102100000000, 0.0000419000000000 ] - [ 0.0002369200000000, -0.0017626500000000, 0.0016497600000000 ] - [ -0.0002993700000000, 0.0000033600000000, 0.0001066100000000 ] - [ 0.0013594500000000, -0.0081258100000000, -0.0047616800000000 ] - [ -0.0000085400000000, -0.0011368300000000, -0.0011012800000000 ] - [ -0.0069058000000000, -0.0081141600000000, 0.0003609200000000 ] - [ 0.0138661500000000, -0.0459836200000000, -0.0109717100000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001835400000000, 0.0002311000000000, -0.0002055300000000 ] - [ -0.0003506100000000, 0.0003263800000000, 0.0011589600000000 ] - [ -0.0004622500000000, 0.0018498800000000, -0.0018305300000000 ] - [ 0.0000090300000000, -0.0001780200000000, -0.0003493100000000 ] - [ -0.0018451800000000, 0.0003474500000000, 0.0002002500000000 ] - [ 0.0001174500000000, -0.0002120800000000, 0.0000317100000000 ] - [ -0.0002564600000000, -0.0010198400000000, 0.0010330100000000 ] - [ 0.0003853000000000, -0.0000563500000000, -0.0008601300000000 ] - [ -0.0007167500000000, -0.0008460800000000, -0.0006740800000000 ] - [ -0.0001565700000000, 0.0001520000000000, -0.0015043600000000 ] - [ 0.0017729600000000, 0.0031725800000000, -0.0086493600000000 ] - [ 0.0012104700000000, -0.0006811300000000, 0.0000697400000000 ] - [ 0.0019569300000000, 0.0001555900000000, -0.0009022100000000 ] - [ 0.0001366200000000, -0.0002866500000000, -0.0000374500000000 ] - [ -0.0007748200000000, -0.0002973500000000, 0.0012334500000000 ] - [ -0.0023880400000000, 0.0061969300000000, 0.0057672600000000 ] - [ -0.0008694600000000, -0.0015037500000000, 0.0006681900000000 ] - [ -0.0002999000000000, -0.0008349500000000, -0.0008666600000000 ] - [ -0.0032182600000000, 0.0003614400000000, -0.0066828500000000 ] - [ -0.0017466300000000, 0.0026254900000000, 0.0020503500000000 ] - [ 0.0161479800000000, 0.0663400400000000, 0.0974403100000000 ] - [ -0.0007083300000000, -0.0006923700000000, -0.0007772000000000 ] - [ 0.0033490700000000, -0.0000687800000000, -0.0008156400000000 ] - [ 0.0034715200000000, 0.0010017600000000, 0.0008706100000000 ] - [ -0.0000830000000000, -0.0002067500000000, 0.0000200200000000 ] - [ -0.0006018400000000, -0.0009164500000000, -0.0031182400000000 ] - [ 0.0011757000000000, -0.0015892700000000, -0.0020533100000000 ] - [ -0.0008827200000000, -0.0002226600000000, 0.0018192700000000 ] - [ -0.0174662700000000, -0.1025937700000000, -0.0942007600000000 ] - [ 0.0000139400000000, 0.0000096600000000, -0.0009078300000000 ] - [ -0.0000294500000000, -0.0001121200000000, -0.0000637500000000 ] - [ 0.0001145200000000, 0.0002196700000000, 0.0001538500000000 ] - [ 0.0016035400000000, -0.0023830600000000, 0.0002516000000000 ] - [ -0.0003053500000000, -0.0000270200000000, 0.0017104500000000 ] - [ -0.0003949400000000, 0.0002768700000000, -0.0000348900000000 ] - [ 0.0001602600000000, 0.0004229500000000, 0.0005865700000000 ] - [ -0.0006779500000000, -0.0001494200000000, 0.0004381900000000 ] - [ -0.0000468800000000, 0.0002796200000000, -0.0003495300000000 ] - [ -0.0006077800000000, 0.0000910300000000, 0.0010610800000000 ] - [ -0.0000897900000000, -0.0000104200000000, 0.0004262100000000 ] - [ -0.0002792000000000, 0.0001907400000000, 0.0009306400000000 ] - [ -0.0005606700000000, 0.0008802200000000, 0.0009642400000000 ] - [ -0.0003509600000000, -0.0001974500000000, -0.0004893300000000 ] - [ -0.0030608500000000, 0.0001019700000000, 0.0000610000000000 ] - [ -0.0001565800000000, -0.0000027200000000, 0.0001961000000000 ] - [ 0.0002048200000000, 0.0004869400000000, 0.0004891600000000 ] - [ -0.0029618400000000, -0.0000982500000000, 0.0009565700000000 ] - [ 0.0004871600000000, -0.0005696100000000, -0.0003005600000000 ] - [ 0.0009028700000000, 0.0016630600000000, 0.0020145100000000 ] - [ 0.0159349300000000, 0.0368259000000000, 0.0174954900000000 ] - [ 0.0002133100000000, 0.0004565500000000, -0.0001568800000000 ] - [ -0.0005674800000000, -0.0006261600000000, -0.0002415800000000 ] - [ -0.0005442600000000, -0.0017337100000000, 0.0032540900000000 ] - [ -0.0004346800000000, -0.0006931300000000, -0.0006712900000000 ] - [ 0.0003043300000000, 0.0002645900000000, 0.0001172900000000 ] - [ -0.0003578000000000, 0.0006119000000000, 0.0011217200000000 ] - [ 0.0012848900000000, -0.0003479700000000, 0.0010902100000000 ] - [ 0.0022594900000000, 0.0026419600000000, 0.0074996300000000 ] - [ -0.0007542700000000, 0.0005437300000000, -0.0009318500000000 ] - [ 0.0004718600000000, 0.0000400900000000, -0.0007154300000000 ] - [ 0.0000556700000000, 0.0001894500000000, -0.0003543000000000 ] - [ 0.0003805500000000, 0.0002692300000000, 0.0002208600000000 ] - [ -0.0012337400000000, -0.0003097100000000, 0.0005886500000000 ] - [ 0.0012977200000000, 0.0004757400000000, 0.0023116700000000 ] - [ -0.0000231100000000, 0.0013338300000000, -0.0006010500000000 ] - [ 0.0011292000000000, 0.0002570500000000, -0.0007222900000000 ] - [ -0.0114846300000000, -0.0189329200000000, -0.0119323900000000 ] - [ 0.0001008500000000, -0.0006765100000000, -0.0019659300000000 ] - [ 0.0002798600000000, -0.0000538100000000, 0.0005967500000000 ] - [ 0.0004304700000000, 0.0007368000000000, 0.0003336400000000 ] - [ 0.0001381800000000, -0.0005292900000000, -0.0005436000000000 ] - [ 0.0000897700000000, 0.0000310700000000, 0.0008313700000000 ] - [ -0.0002744400000000, 0.0017485400000000, 0.0005515700000000 ] - [ -0.0005407300000000, 0.0006081600000000, 0.0008984700000000 ] - [ 0.0012347000000000, 0.0009379100000000, -0.0006441600000000 ] - [ -0.0004450000000000, 0.0043037100000000, -0.0143604600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002309100000000, -0.0001879400000000, 0.0002497000000000 ] - [ 0.0004490600000000, -0.0002109400000000, -0.0012658500000000 ] - [ 0.0005100700000000, -0.0017836600000000, 0.0017844000000000 ] - [ -0.0001179200000000, 0.0000705000000000, 0.0002390400000000 ] - [ 0.0018012100000000, -0.0003932200000000, -0.0002520200000000 ] - [ -0.0000720700000000, 0.0001630800000000, 0.0000142300000000 ] - [ 0.0001437200000000, 0.0011119100000000, -0.0009341300000000 ] - [ -0.0002725700000000, -0.0000543600000000, 0.0009653500000000 ] - [ 0.0000912600000000, 0.0002170800000000, 0.0013028200000000 ] - [ 0.0007804400000000, -0.0007819800000000, 0.0008704100000000 ] - [ -0.0027485100000000, -0.0022002900000000, 0.0076907400000000 ] - [ -0.0017969000000000, 0.0012939900000000, -0.0007145900000000 ] - [ -0.0010334500000000, -0.0011312000000000, -0.0000397600000000 ] - [ 0.0008321100000000, 0.0012514500000000, 0.0010108700000000 ] - [ -0.0001985000000000, -0.0006794800000000, -0.0002604500000000 ] - [ 0.0030072700000000, -0.0054889900000000, -0.0052025500000000 ] - [ 0.0017653300000000, 0.0024478600000000, -0.0008823000000000 ] - [ 0.0000926400000000, 0.0017244400000000, 0.0018528200000000 ] - [ 0.0041710500000000, -0.0005849800000000, 0.0075585900000000 ] - [ 0.0019747300000000, -0.0035462100000000, -0.0010743700000000 ] - [ -0.0170681500000000, -0.0654606900000000, -0.0965411200000000 ] - [ -0.0002065200000000, -0.0002895800000000, 0.0005581600000000 ] - [ -0.0031439900000000, 0.0010031500000000, -0.0001767800000000 ] - [ -0.0024741500000000, -0.0007648900000000, -0.0017730000000000 ] - [ -0.0001408400000000, -0.0007019500000000, -0.0009841100000000 ] - [ 0.0015297800000000, -0.0000620600000000, 0.0033403000000000 ] - [ -0.0021680300000000, 0.0013862500000000, 0.0011164700000000 ] - [ -0.0000932400000000, 0.0004300400000000, -0.0009165600000000 ] - [ 0.0180977000000000, 0.1028686000000000, 0.0942773800000000 ] - [ 0.0004062600000000, 0.0004085500000000, 0.0008362100000000 ] - [ 0.0002629400000000, 0.0000278200000000, 0.0000040200000000 ] - [ 0.0000424500000000, -0.0000838500000000, -0.0004193300000000 ] - [ -0.0012036800000000, 0.0024727900000000, -0.0006682300000000 ] - [ 0.0003802400000000, -0.0000304500000000, -0.0019392400000000 ] - [ -0.0000210900000000, -0.0003396300000000, -0.0003898600000000 ] - [ -0.0006597000000000, 0.0007221900000000, -0.0008024600000000 ] - [ 0.0004615300000000, -0.0003616700000000, 0.0007162200000000 ] - [ 0.0001746100000000, -0.0000094100000000, 0.0001949200000000 ] - [ 0.0008780500000000, -0.0002523900000000, -0.0009236900000000 ] - [ 0.0000089500000000, -0.0000436600000000, -0.0002048900000000 ] - [ 0.0000118700000000, -0.0003432000000000, -0.0010746700000000 ] - [ 0.0005113700000000, -0.0006658600000000, -0.0010414300000000 ] - [ 0.0000800000000000, 0.0003515300000000, 0.0006109500000000 ] - [ 0.0028970200000000, 0.0001596000000000, 0.0000922000000000 ] - [ -0.0002528500000000, 0.0000801200000000, 0.0002149700000000 ] - [ 0.0009502500000000, -0.0002723900000000, 0.0000292500000000 ] - [ 0.0027579500000000, 0.0001773900000000, -0.0010176500000000 ] - [ -0.0007093100000000, 0.0004908300000000, 0.0003558600000000 ] - [ -0.0008381700000000, -0.0014237900000000, -0.0019184800000000 ] - [ -0.0164744500000000, -0.0375038100000000, -0.0182315200000000 ] - [ -0.0001291200000000, -0.0003945600000000, 0.0003763700000000 ] - [ 0.0009798400000000, 0.0005420300000000, 0.0006536300000000 ] - [ 0.0001319500000000, 0.0013190200000000, -0.0033206100000000 ] - [ 0.0004928200000000, 0.0004578900000000, 0.0005863300000000 ] - [ -0.0002261900000000, 0.0001514100000000, -0.0005310100000000 ] - [ 0.0007754200000000, -0.0010237300000000, -0.0010365700000000 ] - [ -0.0014094400000000, 0.0000826000000000, -0.0012391300000000 ] - [ -0.0033829200000000, -0.0023794500000000, -0.0079157600000000 ] - [ 0.0003374500000000, -0.0001335000000000, 0.0010064200000000 ] - [ -0.0005521100000000, -0.0004447100000000, 0.0003046900000000 ] - [ -0.0001105200000000, -0.0004102300000000, 0.0004371600000000 ] - [ -0.0001605100000000, -0.0001849200000000, -0.0001700500000000 ] - [ 0.0000850900000000, 0.0000935700000000, -0.0000917500000000 ] - [ -0.0013869800000000, -0.0000634000000000, -0.0019064100000000 ] - [ -0.0001321200000000, -0.0014507800000000, 0.0003301400000000 ] - [ 0.0000137600000000, -0.0004702700000000, 0.0002275800000000 ] - [ 0.0115669100000000, 0.0186251900000000, 0.0122860000000000 ] - [ 0.0001608700000000, 0.0008332700000000, 0.0018187500000000 ] - [ -0.0000637900000000, 0.0005481100000000, 0.0005472600000000 ] - [ 0.0000697000000000, 0.0004108300000000, -0.0001213100000000 ] - [ -0.0003529800000000, 0.0010285400000000, -0.0006011700000000 ] - [ -0.0002506900000000, 0.0001049500000000, -0.0005672900000000 ] - [ 0.0004832900000000, -0.0022282500000000, -0.0016896600000000 ] - [ 0.0006778100000000, -0.0008785500000000, -0.0007384500000000 ] - [ -0.0017100900000000, -0.0020554400000000, 0.0008515100000000 ] - [ 0.0009477300000000, -0.0052862900000000, 0.0142664800000000 ]- atom: 30 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006126700000000, -0.0001656000000000, -0.0000705500000000 ] - [ -0.0002463200000000, 0.0001435900000000, 0.0001185000000000 ] - [ -0.0007042600000000, -0.0000470700000000, -0.0004516800000000 ] - [ 0.0001302700000000, 0.0004749200000000, -0.0019661700000000 ] - [ 0.0017413300000000, -0.0005444900000000, 0.0006745000000000 ] - [ 0.0009049500000000, -0.0001087500000000, 0.0006613500000000 ] - [ -0.0019620300000000, 0.0016302400000000, 0.0006304500000000 ] - [ 0.0002092400000000, -0.0000907300000000, -0.0000983400000000 ] - [ -0.0000940800000000, 0.0001890600000000, 0.0003249200000000 ] - [ 0.0007655300000000, -0.0002036400000000, -0.0006728800000000 ] - [ -0.0015009300000000, 0.0001359900000000, 0.0000381600000000 ] - [ -0.0089792200000000, 0.0035085300000000, 0.0024691100000000 ] - [ 0.0041806100000000, 0.0010073100000000, 0.0020222100000000 ] - [ -0.0006168300000000, 0.0004228600000000, 0.0002922800000000 ] - [ -0.0006711100000000, -0.0034329300000000, 0.0002552500000000 ] - [ -0.0000111800000000, 0.0000943500000000, 0.0003868500000000 ] - [ -0.0017776700000000, -0.0005440400000000, 0.0011999000000000 ] - [ -0.0032922200000000, 0.0040760300000000, -0.0015177600000000 ] - [ -0.0003412800000000, -0.0002391800000000, 0.0001139300000000 ] - [ 0.0013132700000000, -0.0003129100000000, 0.0007760400000000 ] - [ -0.0069490200000000, -0.0017616300000000, 0.0029157100000000 ] - [ 0.0009818800000000, -0.0007043200000000, -0.0022705900000000 ] - [ -0.0006359900000000, 0.0027108300000000, -0.0018948200000000 ] - [ 0.0016254600000000, -0.0020955700000000, -0.0003833600000000 ] - [ 0.0006305200000000, -0.0008999200000000, 0.0023872200000000 ] - [ 0.0020926500000000, -0.0004909000000000, -0.0018090700000000 ] - [ -0.0034949700000000, 0.0000834800000000, -0.0019510900000000 ] - [ 0.1146084600000000, 0.0604006000000000, 0.0690269500000000 ] - [ 0.0013500100000000, 0.0015467800000000, -0.0000595600000000 ] - [ -0.1158400700000000, -0.0861015400000000, -0.1005574000000000 ] - [ -0.0011957700000000, -0.0004606600000000, -0.0012610600000000 ] - [ -0.0003425500000000, 0.0005654800000000, 0.0004277300000000 ] - [ 0.0000781600000000, 0.0002191500000000, -0.0002763200000000 ] - [ 0.0000324900000000, 0.0005535900000000, 0.0022287600000000 ] - [ 0.0023346600000000, -0.0029622100000000, 0.0031804700000000 ] - [ -0.0011856900000000, 0.0008818200000000, 0.0001644500000000 ] - [ 0.0004851500000000, -0.0023622900000000, 0.0014060200000000 ] - [ 0.0248371500000000, 0.0187459700000000, 0.0340379000000000 ] - [ 0.0001287600000000, -0.0005258500000000, 0.0006604800000000 ] - [ -0.0004330000000000, 0.0006196300000000, 0.0017126500000000 ] - [ 0.0000378000000000, -0.0010029600000000, 0.0014132700000000 ] - [ 0.0006073800000000, -0.0002439200000000, 0.0002899400000000 ] - [ 0.0003207800000000, -0.0003280500000000, -0.0023178600000000 ] - [ -0.0006144800000000, 0.0004055300000000, 0.0000160900000000 ] - [ -0.0000528700000000, 0.0003814500000000, -0.0001605900000000 ] - [ 0.0028669000000000, 0.0000340700000000, 0.0016952000000000 ] - [ 0.0009628300000000, -0.0004650500000000, 0.0002384000000000 ] - [ -0.0009730600000000, 0.0002563900000000, 0.0001326300000000 ] - [ 0.0002969900000000, 0.0002402400000000, 0.0001805800000000 ] - [ 0.0013474100000000, 0.0008336700000000, -0.0010269400000000 ] - [ 0.0003736400000000, 0.0001827400000000, -0.0003212700000000 ] - [ 0.0000309000000000, -0.0003160200000000, 0.0003328600000000 ] - [ 0.0000413400000000, -0.0000955700000000, -0.0000045500000000 ] - [ -0.0009681000000000, 0.0016232600000000, -0.0000839300000000 ] - [ 0.0000429700000000, 0.0002731800000000, 0.0002597200000000 ] - [ 0.0009001500000000, -0.0002196100000000, 0.0003682100000000 ] - [ 0.0003710900000000, -0.0001964000000000, -0.0000640700000000 ] - [ -0.0001714400000000, 0.0001754800000000, 0.0001143000000000 ] - [ -0.0007558100000000, 0.0013775800000000, -0.0008032200000000 ] - [ 0.0010569100000000, 0.0001566200000000, -0.0010446900000000 ] - [ -0.0116571100000000, 0.0086425300000000, 0.0047896700000000 ] - [ 0.0016923000000000, -0.0003770700000000, 0.0004853000000000 ] - [ -0.0010564000000000, 0.0002878300000000, 0.0006241100000000 ] - [ -0.0000486200000000, 0.0003351900000000, 0.0006336500000000 ] - [ 0.0014817100000000, 0.0007302200000000, -0.0006820900000000 ] - [ -0.0141019800000000, -0.0067529900000000, -0.0161035100000000 ] - [ 0.0056384600000000, 0.0031772200000000, -0.0001911300000000 ] - [ -0.0003161500000000, -0.0001642300000000, -0.0004492400000000 ] - [ -0.0000530500000000, -0.0002045700000000, 0.0000364000000000 ] - [ -0.0006498100000000, 0.0002596500000000, 0.0003362500000000 ] - [ -0.0003455800000000, 0.0000664800000000, -0.0005929100000000 ] - [ -0.0006207700000000, -0.0001499200000000, 0.0004809000000000 ] - [ 0.0004854100000000, -0.0014553600000000, -0.0005099100000000 ] - [ 0.0017128400000000, 0.0001011800000000, -0.0001601500000000 ] - [ 0.0010890600000000, 0.0000192500000000, -0.0000605300000000 ] - [ 0.0034846800000000, -0.0015440200000000, -0.0007220100000000 ]- atom: 30 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005652300000000, 0.0002175700000000, 0.0001209900000000 ] - [ 0.0003523700000000, -0.0000372500000000, -0.0002274700000000 ] - [ 0.0007530800000000, 0.0000931800000000, 0.0004004400000000 ] - [ -0.0002481300000000, -0.0005836600000000, 0.0018616500000000 ] - [ -0.0017852600000000, 0.0004946800000000, -0.0007166200000000 ] - [ -0.0008564600000000, 0.0000584500000000, -0.0006021200000000 ] - [ 0.0019176900000000, -0.0015437900000000, -0.0005260800000000 ] - [ -0.0000996600000000, -0.0000182300000000, 0.0002046100000000 ] - [ -0.0004970900000000, -0.0008315800000000, 0.0002551100000000 ] - [ -0.0001392700000000, -0.0004299000000000, 0.0000440500000000 ] - [ 0.0005348300000000, 0.0008255700000000, -0.0010019700000000 ] - [ 0.0083620100000000, -0.0028955100000000, -0.0031168000000000 ] - [ -0.0032662400000000, -0.0019673100000000, -0.0029733700000000 ] - [ 0.0015824700000000, 0.0005497600000000, 0.0006772900000000 ] - [ -0.0003238100000000, 0.0024261100000000, 0.0007011400000000 ] - [ 0.0006472300000000, 0.0005372000000000, 0.0002416500000000 ] - [ 0.0026618800000000, 0.0015363100000000, -0.0014276400000000 ] - [ 0.0030574000000000, -0.0031500000000000, 0.0024647900000000 ] - [ 0.0013131400000000, 0.0000182600000000, 0.0007867800000000 ] - [ -0.0010688700000000, -0.0005915700000000, 0.0002051000000000 ] - [ 0.0060335500000000, 0.0027087100000000, -0.0026810300000000 ] - [ -0.0019001600000000, -0.0002701400000000, 0.0020400500000000 ] - [ 0.0008544800000000, -0.0018232600000000, 0.0009259300000000 ] - [ -0.0006512300000000, 0.0023050100000000, -0.0005098400000000 ] - [ -0.0008757600000000, 0.0000009500000000, -0.0033627900000000 ] - [ -0.0011822000000000, -0.0004661800000000, 0.0020142300000000 ] - [ 0.0025433400000000, -0.0003116200000000, 0.0010639500000000 ] - [ -0.1153530900000000, -0.0615811500000000, -0.0696897400000000 ] - [ -0.0011790600000000, -0.0016502200000000, 0.0003337500000000 ] - [ 0.1164944200000000, 0.0881215500000000, 0.1026128700000000 ] - [ 0.0014623700000000, 0.0003644900000000, 0.0012038100000000 ] - [ 0.0005071600000000, -0.0004488300000000, -0.0007038900000000 ] - [ 0.0003447200000000, -0.0001488200000000, -0.0001466600000000 ] - [ 0.0000561800000000, -0.0006002900000000, -0.0024587400000000 ] - [ -0.0027475400000000, 0.0028724400000000, -0.0035679600000000 ] - [ 0.0006687100000000, 0.0002705600000000, -0.0003718800000000 ] - [ -0.0006921700000000, 0.0018658000000000, -0.0002607300000000 ] - [ -0.0254351100000000, -0.0188112600000000, -0.0350602500000000 ] - [ 0.0001471400000000, 0.0003694400000000, -0.0005307600000000 ] - [ 0.0003501400000000, -0.0006722600000000, -0.0014470700000000 ] - [ -0.0003177700000000, 0.0008315000000000, -0.0015102400000000 ] - [ -0.0006564000000000, 0.0005103800000000, -0.0003846500000000 ] - [ -0.0005943400000000, 0.0004943500000000, 0.0024426800000000 ] - [ 0.0004880400000000, -0.0001296800000000, 0.0001452500000000 ] - [ -0.0003693800000000, -0.0003159900000000, 0.0005817500000000 ] - [ -0.0017144300000000, 0.0001765500000000, -0.0011872900000000 ] - [ -0.0012050100000000, 0.0005531800000000, -0.0002907800000000 ] - [ 0.0007035700000000, -0.0003443200000000, -0.0000819400000000 ] - [ -0.0002432800000000, 0.0000099800000000, -0.0000908800000000 ] - [ -0.0014314500000000, -0.0007741000000000, 0.0007629600000000 ] - [ -0.0002751000000000, -0.0001356700000000, 0.0005839200000000 ] - [ 0.0003994500000000, 0.0002531200000000, 0.0000868700000000 ] - [ -0.0004596500000000, -0.0003303100000000, -0.0000629700000000 ] - [ 0.0010110200000000, -0.0018663800000000, -0.0000092600000000 ] - [ 0.0000303400000000, 0.0001459200000000, -0.0006860900000000 ] - [ -0.0004748400000000, -0.0002142200000000, -0.0003071600000000 ] - [ -0.0004879900000000, -0.0000792400000000, -0.0000972900000000 ] - [ -0.0009786200000000, 0.0000346100000000, -0.0006245100000000 ] - [ 0.0003300800000000, -0.0009390500000000, 0.0008602700000000 ] - [ -0.0011047800000000, -0.0005848400000000, 0.0006089700000000 ] - [ 0.0117841700000000, -0.0088114000000000, -0.0046172300000000 ] - [ -0.0014304600000000, 0.0004600400000000, -0.0004302400000000 ] - [ -0.0000984400000000, -0.0004957500000000, -0.0001142800000000 ] - [ -0.0000226800000000, 0.0000851800000000, -0.0002002500000000 ] - [ -0.0016328000000000, -0.0008629100000000, 0.0004112200000000 ] - [ 0.0152261700000000, 0.0066778400000000, 0.0157893300000000 ] - [ -0.0055398200000000, -0.0035697000000000, 0.0006293200000000 ] - [ 0.0005837700000000, 0.0003233300000000, 0.0003222700000000 ] - [ 0.0002687600000000, 0.0007190600000000, 0.0011199200000000 ] - [ 0.0011749100000000, 0.0009037400000000, -0.0001189500000000 ] - [ 0.0001259800000000, 0.0004551000000000, -0.0005656100000000 ] - [ 0.0004525800000000, 0.0002549700000000, -0.0001933700000000 ] - [ -0.0002759900000000, 0.0009290800000000, -0.0006420600000000 ] - [ -0.0016147500000000, -0.0003831100000000, 0.0003174200000000 ] - [ -0.0015959000000000, -0.0011792700000000, 0.0002692400000000 ] - [ -0.0029633800000000, 0.0003947900000000, 0.0005088500000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002938300000000, -0.0002397700000000, -0.0001745500000000 ] - [ 0.0002356800000000, -0.0007694600000000, 0.0000873600000000 ] - [ -0.0003350500000000, 0.0001395800000000, -0.0005399800000000 ] - [ -0.0004968500000000, 0.0008908800000000, -0.0013403600000000 ] - [ 0.0001293300000000, -0.0008676100000000, 0.0019324900000000 ] - [ -0.0002982800000000, -0.0001369900000000, 0.0024387500000000 ] - [ 0.0005255200000000, 0.0022898900000000, 0.0009698800000000 ] - [ 0.0001321500000000, -0.0006504000000000, -0.0003041200000000 ] - [ 0.0021779100000000, -0.0004388400000000, -0.0035683300000000 ] - [ 0.0006591700000000, -0.0013481000000000, -0.0011107600000000 ] - [ -0.0011973900000000, -0.0001993300000000, 0.0000924100000000 ] - [ -0.0020155000000000, 0.0032753200000000, 0.0019560800000000 ] - [ 0.0014457000000000, 0.0051966000000000, 0.0038759500000000 ] - [ 0.0000434300000000, 0.0011690100000000, 0.0002999500000000 ] - [ -0.0039951100000000, -0.0095639500000000, -0.0016110700000000 ] - [ 0.0001661900000000, -0.0014341600000000, 0.0009217800000000 ] - [ -0.0023174300000000, 0.0009596300000000, 0.0019054300000000 ] - [ -0.0009506400000000, 0.0029164800000000, -0.0005428700000000 ] - [ 0.0002891400000000, -0.0009979800000000, 0.0000339300000000 ] - [ 0.0018801900000000, -0.0032803100000000, -0.0002748100000000 ] - [ -0.0065799200000000, -0.0019731500000000, 0.0032332900000000 ] - [ -0.0005338600000000, -0.0020921700000000, -0.0031265000000000 ] - [ -0.0002358700000000, -0.0009488100000000, -0.0004624500000000 ] - [ 0.0016658800000000, -0.0093733800000000, -0.0005776700000000 ] - [ 0.0035588800000000, -0.0003440900000000, -0.0027604300000000 ] - [ 0.0023136400000000, 0.0020398000000000, -0.0033272800000000 ] - [ -0.0003748100000000, 0.0010792000000000, -0.0013624500000000 ] - [ 0.0595020800000000, 0.1849753000000000, 0.1183745400000000 ] - [ 0.0011554400000000, 0.0019076400000000, -0.0000542800000000 ] - [ -0.0849447900000000, -0.2193306900000000, -0.1765845000000000 ] - [ -0.0027972500000000, -0.0009768200000000, 0.0019036100000000 ] - [ -0.0000497700000000, 0.0014876000000000, 0.0006748300000000 ] - [ -0.0006592000000000, 0.0015883400000000, 0.0002463900000000 ] - [ 0.0002520400000000, 0.0004596500000000, 0.0041647300000000 ] - [ 0.0006197800000000, -0.0029014800000000, 0.0001769800000000 ] - [ -0.0007756600000000, 0.0004534900000000, 0.0002367000000000 ] - [ -0.0003884000000000, -0.0000332700000000, -0.0000249400000000 ] - [ 0.0044545400000000, -0.0118545100000000, 0.0038658100000000 ] - [ 0.0001000900000000, 0.0001174500000000, 0.0002301800000000 ] - [ 0.0003008400000000, 0.0004846200000000, 0.0024639100000000 ] - [ -0.0003357200000000, -0.0004893600000000, 0.0012098100000000 ] - [ 0.0000707000000000, -0.0006908600000000, 0.0002941000000000 ] - [ -0.0015557400000000, -0.0002839500000000, 0.0006901400000000 ] - [ 0.0006756200000000, 0.0022604500000000, 0.0002942100000000 ] - [ -0.0015124500000000, -0.0012384700000000, 0.0010539600000000 ] - [ 0.0010151500000000, -0.0003029000000000, 0.0006024500000000 ] - [ 0.0001060900000000, 0.0004630700000000, -0.0000281300000000 ] - [ -0.0011712800000000, 0.0018694100000000, 0.0005166200000000 ] - [ 0.0001150200000000, 0.0007000600000000, 0.0003092700000000 ] - [ 0.0014468400000000, 0.0005962000000000, -0.0013440400000000 ] - [ 0.0005060300000000, -0.0000710100000000, -0.0006661400000000 ] - [ 0.0008474000000000, 0.0020517100000000, 0.0006398600000000 ] - [ -0.0001077900000000, 0.0001038300000000, -0.0000177900000000 ] - [ -0.0008234000000000, 0.0076592600000000, 0.0016735200000000 ] - [ 0.0006992800000000, 0.0000959000000000, 0.0006597500000000 ] - [ 0.0002294700000000, -0.0004374900000000, 0.0003250400000000 ] - [ -0.0000978100000000, 0.0001759700000000, 0.0000272100000000 ] - [ -0.0004117000000000, 0.0004479400000000, -0.0000387600000000 ] - [ -0.0013874500000000, 0.0046427900000000, -0.0026365000000000 ] - [ 0.0024941400000000, -0.0000628500000000, -0.0015072700000000 ] - [ 0.0186006800000000, 0.0456223200000000, 0.0266613000000000 ] - [ 0.0004126600000000, -0.0005117500000000, 0.0002471300000000 ] - [ -0.0013642000000000, 0.0018066200000000, 0.0012284100000000 ] - [ 0.0002033800000000, 0.0000420700000000, 0.0008574800000000 ] - [ 0.0005051800000000, -0.0005265000000000, -0.0004891700000000 ] - [ 0.0009447500000000, -0.0068853000000000, 0.0160457700000000 ] - [ 0.0062077300000000, 0.0023208500000000, -0.0006280100000000 ] - [ -0.0006262700000000, 0.0010991000000000, 0.0000036900000000 ] - [ -0.0003703900000000, 0.0007697000000000, 0.0013241000000000 ] - [ 0.0005455200000000, 0.0011552100000000, 0.0010468000000000 ] - [ -0.0006867200000000, 0.0014797500000000, -0.0005275200000000 ] - [ -0.0005896100000000, -0.0022751900000000, 0.0016806900000000 ] - [ -0.0000033700000000, -0.0010294000000000, -0.0010152700000000 ] - [ -0.0005436800000000, -0.0006579400000000, 0.0002413400000000 ] - [ 0.0009275900000000, -0.0000289900000000, -0.0003103700000000 ] - [ 0.0026663200000000, -0.0015454000000000, -0.0007613000000000 ]- atom: 30 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002438200000000, 0.0002821500000000, 0.0002231200000000 ] - [ -0.0001236500000000, 0.0008771500000000, -0.0001969800000000 ] - [ 0.0003787700000000, -0.0000854000000000, 0.0004892600000000 ] - [ 0.0003853000000000, -0.0009868400000000, 0.0012174500000000 ] - [ -0.0001742900000000, 0.0009093900000000, -0.0020348500000000 ] - [ 0.0003434300000000, 0.0000688500000000, -0.0023946200000000 ] - [ -0.0006034700000000, -0.0021882600000000, -0.0008623300000000 ] - [ -0.0000246200000000, 0.0005362200000000, 0.0004113700000000 ] - [ -0.0027857200000000, -0.0001995400000000, 0.0041616700000000 ] - [ -0.0000211700000000, 0.0007129800000000, 0.0004751300000000 ] - [ 0.0002180300000000, 0.0011731700000000, -0.0010606500000000 ] - [ 0.0013349900000000, -0.0026021100000000, -0.0025663100000000 ] - [ -0.0003836900000000, -0.0060932400000000, -0.0045703700000000 ] - [ 0.0009262900000000, -0.0002000800000000, 0.0006713400000000 ] - [ 0.0030577600000000, 0.0086089000000000, 0.0026129300000000 ] - [ 0.0004570200000000, 0.0020520800000000, -0.0002905600000000 ] - [ 0.0032312300000000, -0.0000165700000000, -0.0021374300000000 ] - [ 0.0007401700000000, -0.0020341000000000, 0.0015119200000000 ] - [ 0.0006753800000000, 0.0007570100000000, 0.0008647900000000 ] - [ -0.0016844800000000, 0.0023494900000000, 0.0012614700000000 ] - [ 0.0056399800000000, 0.0029474500000000, -0.0029954100000000 ] - [ -0.0003731600000000, 0.0010976800000000, 0.0029027600000000 ] - [ 0.0004722700000000, 0.0018666900000000, -0.0005048000000000 ] - [ -0.0006922300000000, 0.0095691000000000, -0.0003485600000000 ] - [ -0.0037925400000000, -0.0005359000000000, 0.0017908100000000 ] - [ -0.0013913500000000, -0.0029787200000000, 0.0035291100000000 ] - [ -0.0005986800000000, -0.0012792700000000, 0.0004420300000000 ] - [ -0.0642060900000000, -0.1893984100000000, -0.1247617800000000 ] - [ -0.0009824200000000, -0.0020139100000000, 0.0003282800000000 ] - [ 0.0893054500000000, 0.2251758200000000, 0.1839885900000000 ] - [ 0.0030798700000000, 0.0008621600000000, -0.0019664600000000 ] - [ 0.0002130400000000, -0.0013617400000000, -0.0009484600000000 ] - [ 0.0010928600000000, -0.0015177600000000, -0.0006707600000000 ] - [ -0.0001556200000000, -0.0005049200000000, -0.0044050400000000 ] - [ -0.0010671400000000, 0.0028434300000000, -0.0006195000000000 ] - [ 0.0002536100000000, 0.0006987700000000, -0.0004473700000000 ] - [ 0.0001735000000000, -0.0004987000000000, 0.0011847000000000 ] - [ -0.0041834100000000, 0.0123521900000000, -0.0038936000000000 ] - [ 0.0001748800000000, -0.0002865100000000, -0.0001197300000000 ] - [ -0.0003971100000000, -0.0005214900000000, -0.0022015000000000 ] - [ 0.0000544000000000, 0.0003308300000000, -0.0013169300000000 ] - [ -0.0001173000000000, 0.0009515100000000, -0.0003846100000000 ] - [ 0.0012768000000000, 0.0004452300000000, -0.0005875900000000 ] - [ -0.0007769000000000, -0.0019734800000000, -0.0001212400000000 ] - [ 0.0010796400000000, 0.0012964700000000, -0.0006272800000000 ] - [ 0.0001553700000000, 0.0005108900000000, -0.0000705200000000 ] - [ -0.0003775200000000, -0.0003701900000000, -0.0000215600000000 ] - [ 0.0009180200000000, -0.0019576100000000, -0.0004721600000000 ] - [ -0.0000627900000000, -0.0004160300000000, -0.0002108700000000 ] - [ -0.0015335300000000, -0.0005459900000000, 0.0010682700000000 ] - [ -0.0004130100000000, 0.0001267500000000, 0.0009370800000000 ] - [ -0.0004353800000000, -0.0021334400000000, -0.0002245300000000 ] - [ -0.0003141900000000, -0.0005314400000000, -0.0000460300000000 ] - [ 0.0008676800000000, -0.0078858200000000, -0.0017494900000000 ] - [ -0.0006346500000000, 0.0003332700000000, -0.0010930400000000 ] - [ 0.0001967100000000, 0.0000061200000000, -0.0002585400000000 ] - [ -0.0000054000000000, -0.0004518500000000, -0.0001947200000000 ] - [ -0.0007457300000000, -0.0002345200000000, -0.0004818800000000 ] - [ 0.0009609900000000, -0.0042083800000000, 0.0027082000000000 ] - [ -0.0025790200000000, -0.0003499000000000, 0.0010861500000000 ] - [ -0.0191450300000000, -0.0473990200000000, -0.0271716000000000 ] - [ -0.0001458900000000, 0.0006096400000000, -0.0001969600000000 ] - [ 0.0001939900000000, -0.0020089300000000, -0.0006904900000000 ] - [ -0.0002708600000000, 0.0003774100000000, -0.0004253700000000 ] - [ -0.0006712000000000, 0.0004275100000000, 0.0002102500000000 ] - [ 0.0002115900000000, 0.0069391700000000, -0.0164966300000000 ] - [ -0.0061016900000000, -0.0027329600000000, 0.0010570400000000 ] - [ 0.0009102100000000, -0.0009290900000000, -0.0001187100000000 ] - [ 0.0005834800000000, -0.0002573100000000, -0.0001672500000000 ] - [ -0.0000200100000000, 0.0000161200000000, -0.0008310400000000 ] - [ 0.0004771700000000, -0.0009380700000000, -0.0006396900000000 ] - [ 0.0004158900000000, 0.0023633700000000, -0.0013925800000000 ] - [ 0.0002114000000000, 0.0005152800000000, -0.0001431700000000 ] - [ 0.0006487200000000, 0.0003788600000000, -0.0000705500000000 ] - [ -0.0014418900000000, -0.0011189100000000, 0.0005226400000000 ] - [ -0.0021268800000000, 0.0003773300000000, 0.0005457500000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002846200000000, -0.0003251100000000, -0.0000803500000000 ] - [ 0.0002811200000000, -0.0004535400000000, 0.0004108900000000 ] - [ -0.0003723500000000, -0.0001690600000000, -0.0007261400000000 ] - [ -0.0012869200000000, 0.0010419500000000, -0.0031286100000000 ] - [ 0.0003291000000000, 0.0004275500000000, 0.0027921200000000 ] - [ 0.0011468200000000, 0.0025331300000000, -0.0006210300000000 ] - [ -0.0002797500000000, 0.0011047300000000, 0.0031042100000000 ] - [ 0.0001828400000000, -0.0003490200000000, -0.0007400400000000 ] - [ 0.0052394600000000, -0.0027612500000000, -0.0094646600000000 ] - [ 0.0004213800000000, -0.0013211900000000, -0.0020935400000000 ] - [ -0.0008174500000000, 0.0003719800000000, -0.0004861000000000 ] - [ -0.0049884400000000, 0.0038173100000000, 0.0045945600000000 ] - [ 0.0031453000000000, 0.0061263200000000, 0.0141449700000000 ] - [ -0.0001366100000000, 0.0013819800000000, -0.0007701900000000 ] - [ -0.0014874100000000, -0.0046958400000000, 0.0013173800000000 ] - [ -0.0002545800000000, -0.0002270200000000, 0.0013582900000000 ] - [ -0.0010110500000000, -0.0001118600000000, 0.0024716200000000 ] - [ -0.0054960500000000, 0.0081757500000000, -0.0045043600000000 ] - [ 0.0003611500000000, -0.0004784300000000, -0.0005571800000000 ] - [ 0.0014513700000000, -0.0031991700000000, 0.0023820300000000 ] - [ -0.0055593300000000, -0.0015953200000000, 0.0061175900000000 ] - [ -0.0022859000000000, -0.0028578100000000, -0.0036721100000000 ] - [ -0.0005505400000000, 0.0013021400000000, -0.0013273400000000 ] - [ 0.0012170400000000, -0.0064304200000000, -0.0010249100000000 ] - [ 0.0097244800000000, -0.0033015400000000, -0.0017336000000000 ] - [ 0.0031713400000000, 0.0031619400000000, -0.0073143600000000 ] - [ 0.0004576800000000, 0.0009080800000000, -0.0028998500000000 ] - [ 0.0673232100000000, 0.1162195400000000, 0.2127491700000000 ] - [ 0.0011042500000000, 0.0012670100000000, -0.0007289100000000 ] - [ -0.0990898700000000, -0.1758683200000000, -0.2823657800000000 ] - [ -0.0075771100000000, 0.0012607900000000, 0.0048932300000000 ] - [ 0.0001414700000000, 0.0017365300000000, 0.0009355400000000 ] - [ -0.0004543800000000, 0.0012222900000000, -0.0002184000000000 ] - [ 0.0000898300000000, 0.0007932000000000, 0.0072848000000000 ] - [ 0.0059677700000000, -0.0062605900000000, 0.0053852200000000 ] - [ -0.0008244900000000, 0.0002023100000000, 0.0012724000000000 ] - [ 0.0003243700000000, -0.0015050600000000, 0.0006031000000000 ] - [ 0.0240928000000000, 0.0116023400000000, 0.0046214200000000 ] - [ 0.0001911400000000, -0.0003997800000000, 0.0006356500000000 ] - [ 0.0002549300000000, 0.0010555500000000, 0.0020329600000000 ] - [ -0.0004548500000000, -0.0014992600000000, 0.0047064200000000 ] - [ -0.0000673200000000, -0.0008287600000000, 0.0007291900000000 ] - [ -0.0025895800000000, 0.0003749000000000, -0.0010969600000000 ] - [ 0.0005562600000000, 0.0014950900000000, 0.0002938400000000 ] - [ -0.0027646600000000, -0.0012557000000000, 0.0013059600000000 ] - [ 0.0014308000000000, -0.0002158000000000, 0.0010639500000000 ] - [ 0.0004689900000000, -0.0001289200000000, 0.0001243200000000 ] - [ -0.0006451900000000, 0.0005540200000000, -0.0002356600000000 ] - [ 0.0001157500000000, 0.0004224300000000, 0.0005054700000000 ] - [ 0.0000664400000000, 0.0002224300000000, -0.0027439300000000 ] - [ -0.0001076700000000, -0.0000575100000000, -0.0009437000000000 ] - [ 0.0004611000000000, 0.0001835600000000, 0.0002205800000000 ] - [ -0.0002575100000000, -0.0002318900000000, 0.0004682300000000 ] - [ -0.0009555100000000, 0.0060013000000000, -0.0000463300000000 ] - [ 0.0012228900000000, 0.0000379700000000, 0.0013398000000000 ] - [ -0.0001111800000000, 0.0000753200000000, 0.0013490400000000 ] - [ -0.0001160300000000, 0.0001147400000000, 0.0001934400000000 ] - [ -0.0002726400000000, 0.0002519800000000, 0.0002105600000000 ] - [ -0.0010675800000000, 0.0029072600000000, -0.0018730800000000 ] - [ 0.0012657300000000, 0.0001184700000000, -0.0014923100000000 ] - [ 0.0024069900000000, 0.0048193300000000, -0.0115531100000000 ] - [ 0.0025770900000000, -0.0009661400000000, 0.0008842400000000 ] - [ -0.0012214000000000, 0.0010434400000000, 0.0012808100000000 ] - [ 0.0001838000000000, -0.0000457000000000, 0.0023236800000000 ] - [ 0.0005954600000000, 0.0004815100000000, -0.0011206800000000 ] - [ -0.0012692300000000, 0.0303202300000000, 0.0489443700000000 ] - [ 0.0062535800000000, 0.0027009500000000, -0.0026740300000000 ] - [ -0.0004456700000000, 0.0005820700000000, -0.0013383000000000 ] - [ -0.0014013600000000, 0.0022487500000000, 0.0019014600000000 ] - [ 0.0016312500000000, 0.0022889000000000, 0.0022117500000000 ] - [ -0.0010646200000000, 0.0026340200000000, -0.0011605200000000 ] - [ -0.0008807000000000, -0.0034714200000000, 0.0034397200000000 ] - [ 0.0009584400000000, -0.0023820300000000, -0.0005139000000000 ] - [ -0.0015944700000000, -0.0006588200000000, 0.0005139200000000 ] - [ 0.0005492900000000, -0.0001024500000000, -0.0004357800000000 ] - [ 0.0026812900000000, -0.0014364000000000, -0.0014321500000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002329400000000, 0.0003731100000000, 0.0001241200000000 ] - [ -0.0001728900000000, 0.0005570700000000, -0.0005099500000000 ] - [ 0.0004146800000000, 0.0002156000000000, 0.0006749500000000 ] - [ 0.0011849800000000, -0.0011490100000000, 0.0030022600000000 ] - [ -0.0003683500000000, -0.0004121200000000, -0.0028721800000000 ] - [ -0.0010920900000000, -0.0025661100000000, 0.0006913900000000 ] - [ 0.0001997900000000, -0.0009992500000000, -0.0029841200000000 ] - [ -0.0000735000000000, 0.0002390700000000, 0.0008416600000000 ] - [ -0.0058879900000000, 0.0021509400000000, 0.0101069200000000 ] - [ 0.0002135200000000, 0.0006792400000000, 0.0014464300000000 ] - [ -0.0001605200000000, 0.0005942900000000, -0.0004972300000000 ] - [ 0.0043182800000000, -0.0031726500000000, -0.0052013600000000 ] - [ -0.0018398100000000, -0.0064768000000000, -0.0141873700000000 ] - [ 0.0011015400000000, -0.0003994900000000, 0.0017387300000000 ] - [ 0.0004868800000000, 0.0036572900000000, -0.0003610700000000 ] - [ 0.0008832900000000, 0.0008514400000000, -0.0007093800000000 ] - [ 0.0018921800000000, 0.0010845700000000, -0.0026584100000000 ] - [ 0.0052282000000000, -0.0072063200000000, 0.0054737300000000 ] - [ 0.0006054600000000, 0.0002486800000000, 0.0014526100000000 ] - [ -0.0011945700000000, 0.0023063100000000, -0.0014352600000000 ] - [ 0.0046312800000000, 0.0025526900000000, -0.0058270700000000 ] - [ 0.0014102500000000, 0.0018988300000000, 0.0033993000000000 ] - [ 0.0007586400000000, -0.0003958600000000, 0.0003325800000000 ] - [ -0.0002322600000000, 0.0065928400000000, 0.0001428400000000 ] - [ -0.0098523500000000, 0.0023675200000000, 0.0007898200000000 ] - [ -0.0022508500000000, -0.0041499500000000, 0.0074651500000000 ] - [ -0.0014429400000000, -0.0011287000000000, 0.0019728000000000 ] - [ -0.0732617100000000, -0.1245533500000000, -0.2194163200000000 ] - [ -0.0009305400000000, -0.0013690100000000, 0.0010002800000000 ] - [ 0.1041183600000000, 0.1847253300000000, 0.2898224500000000 ] - [ 0.0077634700000000, -0.0013459900000000, -0.0048831500000000 ] - [ 0.0000204200000000, -0.0016286300000000, -0.0012076400000000 ] - [ 0.0008733500000000, -0.0011530200000000, -0.0001963600000000 ] - [ 0.0000146100000000, -0.0008182800000000, -0.0075001700000000 ] - [ -0.0063324200000000, 0.0061297700000000, -0.0057628500000000 ] - [ 0.0002939000000000, 0.0009670300000000, -0.0014702000000000 ] - [ -0.0005236700000000, 0.0009762000000000, 0.0005671700000000 ] - [ -0.0242874600000000, -0.0114577600000000, -0.0046779000000000 ] - [ 0.0000903200000000, 0.0002312500000000, -0.0005196800000000 ] - [ -0.0003573700000000, -0.0011028400000000, -0.0017143400000000 ] - [ 0.0001792900000000, 0.0013105100000000, -0.0048041700000000 ] - [ 0.0000254100000000, 0.0011101800000000, -0.0008238200000000 ] - [ 0.0022947800000000, -0.0002016500000000, 0.0011779700000000 ] - [ -0.0006635400000000, -0.0012042400000000, -0.0001283400000000 ] - [ 0.0023167000000000, 0.0013183700000000, -0.0008841500000000 ] - [ -0.0002581300000000, 0.0004255000000000, -0.0005295200000000 ] - [ -0.0007452500000000, 0.0002270800000000, -0.0001633400000000 ] - [ 0.0003408500000000, -0.0006557200000000, 0.0002923900000000 ] - [ -0.0000676100000000, -0.0001290400000000, -0.0004019400000000 ] - [ -0.0001760600000000, -0.0001757000000000, 0.0024361500000000 ] - [ 0.0002085400000000, 0.0001015700000000, 0.0012097700000000 ] - [ -0.0000173900000000, -0.0002387000000000, 0.0002145200000000 ] - [ -0.0001659800000000, -0.0001989400000000, -0.0005312800000000 ] - [ 0.0009864200000000, -0.0062336800000000, -0.0000681300000000 ] - [ -0.0011539500000000, 0.0003792900000000, -0.0017594300000000 ] - [ 0.0005363700000000, -0.0005005900000000, -0.0012727900000000 ] - [ 0.0000176600000000, -0.0003949900000000, -0.0003633200000000 ] - [ -0.0008880900000000, -0.0000416100000000, -0.0007351700000000 ] - [ 0.0006312400000000, -0.0024432000000000, 0.0019127600000000 ] - [ -0.0013087700000000, -0.0005425300000000, 0.0010516900000000 ] - [ -0.0023453500000000, -0.0047135200000000, 0.0119428500000000 ] - [ -0.0022673400000000, 0.0010566300000000, -0.0008391500000000 ] - [ 0.0000580700000000, -0.0012435300000000, -0.0007654700000000 ] - [ -0.0002461600000000, 0.0004791800000000, -0.0018702800000000 ] - [ -0.0007602700000000, -0.0005883800000000, 0.0008373300000000 ] - [ 0.0026186300000000, -0.0313365600000000, -0.0508607700000000 ] - [ -0.0061380600000000, -0.0031046100000000, 0.0030628400000000 ] - [ 0.0007154400000000, -0.0004108000000000, 0.0012383800000000 ] - [ 0.0015961400000000, -0.0017116400000000, -0.0007400000000000 ] - [ -0.0011292500000000, -0.0011424900000000, -0.0020019100000000 ] - [ 0.0008524400000000, -0.0021318900000000, 0.0000137600000000 ] - [ 0.0007088800000000, 0.0035894200000000, -0.0031525000000000 ] - [ -0.0007439800000000, 0.0018341300000000, -0.0006637500000000 ] - [ 0.0017139400000000, 0.0003818500000000, -0.0003381500000000 ] - [ -0.0010580000000000, -0.0010545700000000, 0.0006402800000000 ] - [ -0.0021426900000000, 0.0002709500000000, 0.0012134900000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002110900000000, -0.0000955900000000, 0.0001646600000000 ] - [ 0.0001548200000000, 0.0022996400000000, -0.0011279000000000 ] - [ -0.0046510500000000, 0.0011480600000000, 0.0000821400000000 ] - [ 0.0029218800000000, -0.0005914300000000, 0.0009543900000000 ] - [ 0.0004571800000000, -0.0005313400000000, 0.0002806500000000 ] - [ 0.0021626100000000, 0.0022815400000000, 0.0001971500000000 ] - [ -0.0014411400000000, 0.0002820100000000, 0.0005347600000000 ] - [ -0.0003660900000000, -0.0002278600000000, -0.0001696300000000 ] - [ -0.0018552800000000, 0.0009586200000000, -0.0009427900000000 ] - [ 0.0058036800000000, 0.0043710000000000, 0.0022848800000000 ] - [ -0.0025944700000000, 0.0005426100000000, -0.0001454900000000 ] - [ -0.0013440000000000, -0.0025115300000000, -0.0074046900000000 ] - [ 0.0111481000000000, 0.0040609400000000, -0.0039058100000000 ] - [ -0.0034207900000000, -0.0085806700000000, 0.0030592100000000 ] - [ 0.0010311600000000, 0.0002458500000000, 0.0011722200000000 ] - [ -0.0015386400000000, 0.0005655700000000, 0.0003340900000000 ] - [ 0.0004888200000000, -0.0019560600000000, -0.0019417900000000 ] - [ -0.0105154800000000, 0.0056472700000000, -0.0023524600000000 ] - [ -0.0029331800000000, 0.0000033300000000, 0.0004909200000000 ] - [ -0.0005028400000000, -0.0000545200000000, 0.0006331900000000 ] - [ -0.0082647000000000, 0.0002957200000000, 0.0028484800000000 ] - [ 0.0035394600000000, 0.0007399200000000, 0.0007433000000000 ] - [ 0.0002465800000000, 0.0024099800000000, -0.0000679200000000 ] - [ 0.0020388000000000, -0.0044522700000000, -0.0030492200000000 ] - [ 0.3149709600000000, -0.0835178600000000, 0.0061119500000000 ] - [ 0.0002201600000000, -0.0059685800000000, -0.0072548600000000 ] - [ -0.0038405200000000, 0.0004971600000000, 0.0020481800000000 ] - [ 0.0053864300000000, 0.0039556200000000, 0.0070059500000000 ] - [ 0.0018857100000000, 0.0006680100000000, -0.0000221600000000 ] - [ -0.0011240500000000, -0.0027582700000000, -0.0077485200000000 ] - [ -0.4102921500000000, 0.1065136000000000, 0.0012391000000000 ] - [ -0.0010121800000000, -0.0006855500000000, -0.0003977100000000 ] - [ 0.0007451500000000, -0.0002146300000000, -0.0003389500000000 ] - [ 0.0025478800000000, 0.0024036900000000, 0.0048300200000000 ] - [ 0.0075998700000000, -0.0061962500000000, 0.0015231500000000 ] - [ -0.0026542900000000, 0.0026441000000000, 0.0009307900000000 ] - [ -0.0004274400000000, -0.0011957100000000, 0.0014427700000000 ] - [ -0.0038811200000000, 0.0007052400000000, -0.0009224700000000 ] - [ -0.0001367300000000, -0.0005433000000000, -0.0006749800000000 ] - [ -0.0009209300000000, -0.0001962700000000, -0.0001058100000000 ] - [ 0.0016984500000000, -0.0010494500000000, 0.0008337600000000 ] - [ 0.0010200800000000, -0.0000942600000000, -0.0009527600000000 ] - [ 0.0176482200000000, -0.0129764000000000, 0.0172609200000000 ] - [ 0.0000622100000000, 0.0008986600000000, 0.0003525700000000 ] - [ 0.0456606100000000, 0.0047222300000000, -0.0083581700000000 ] - [ 0.0012105700000000, 0.0002021400000000, 0.0002943000000000 ] - [ 0.0002819200000000, -0.0002522600000000, -0.0000517300000000 ] - [ 0.0000647200000000, 0.0000286500000000, -0.0000334700000000 ] - [ 0.0010793600000000, 0.0005979700000000, -0.0003602700000000 ] - [ 0.0016022800000000, 0.0000510700000000, -0.0006067300000000 ] - [ -0.0003725800000000, 0.0012926100000000, 0.0015620700000000 ] - [ -0.0006356600000000, -0.0010365700000000, -0.0001636900000000 ] - [ 0.0008609100000000, 0.0000578900000000, -0.0006707700000000 ] - [ -0.0014542000000000, 0.0048188900000000, -0.0006701200000000 ] - [ -0.0025156700000000, 0.0011178500000000, -0.0013925500000000 ] - [ 0.0017840600000000, -0.0004644400000000, -0.0023480300000000 ] - [ 0.0018078200000000, -0.0016736900000000, -0.0005621000000000 ] - [ 0.0007856400000000, -0.0000861300000000, 0.0004942900000000 ] - [ -0.0010607000000000, 0.0012341600000000, -0.0004271200000000 ] - [ -0.0011431600000000, 0.0002378500000000, 0.0006209100000000 ] - [ -0.0010256600000000, -0.0015744400000000, -0.0011696500000000 ] - [ 0.0066354000000000, 0.0004244600000000, 0.0009697300000000 ] - [ -0.0025410900000000, -0.0000739700000000, 0.0019932200000000 ] - [ 0.0018053000000000, 0.0017995800000000, 0.0025220900000000 ] - [ 0.0002969200000000, 0.0016868800000000, 0.0004691000000000 ] - [ 0.0003066800000000, -0.0009361200000000, -0.0023154500000000 ] - [ 0.0074850500000000, 0.0021310300000000, -0.0041168300000000 ] - [ 0.0004414400000000, -0.0000622800000000, -0.0001115400000000 ] - [ 0.0082721100000000, -0.0204447100000000, -0.0059495100000000 ] - [ -0.0017165100000000, -0.0009882900000000, 0.0006218000000000 ] - [ 0.0002207300000000, -0.0000539500000000, -0.0004552500000000 ] - [ 0.0011375200000000, 0.0014807700000000, 0.0029945100000000 ] - [ 0.0020976900000000, -0.0019981400000000, -0.0007191900000000 ] - [ 0.0025263600000000, 0.0001741000000000, -0.0004025500000000 ] - [ 0.0007432700000000, 0.0000653100000000, 0.0003119400000000 ] - [ 0.0055088300000000, -0.0022187500000000, 0.0001974800000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001599800000000, 0.0001450300000000, -0.0001167100000000 ] - [ -0.0000522500000000, -0.0021913300000000, 0.0010159200000000 ] - [ 0.0046984400000000, -0.0011117000000000, -0.0001333300000000 ] - [ -0.0030506700000000, 0.0004817600000000, -0.0010242100000000 ] - [ -0.0005016700000000, 0.0004823400000000, -0.0003271900000000 ] - [ -0.0020902800000000, -0.0023660300000000, -0.0001548300000000 ] - [ 0.0013351700000000, -0.0001672600000000, -0.0004208000000000 ] - [ 0.0004809800000000, 0.0001169700000000, 0.0002778100000000 ] - [ 0.0012398200000000, -0.0015857200000000, 0.0015699700000000 ] - [ -0.0051772400000000, -0.0049892200000000, -0.0029073000000000 ] - [ 0.0016204000000000, 0.0004260300000000, -0.0008275000000000 ] - [ 0.0006877400000000, 0.0031583600000000, 0.0067670300000000 ] - [ -0.0091667900000000, -0.0045528100000000, 0.0024098000000000 ] - [ 0.0043875700000000, 0.0096250200000000, -0.0021010100000000 ] - [ -0.0020083200000000, -0.0012267200000000, -0.0001998200000000 ] - [ 0.0021783400000000, 0.0000617800000000, 0.0002984700000000 ] - [ 0.0003951400000000, 0.0029234900000000, 0.0017135400000000 ] - [ 0.0103004200000000, -0.0047087000000000, 0.0033095800000000 ] - [ 0.0038845500000000, -0.0002231500000000, 0.0004154500000000 ] - [ 0.0007447100000000, -0.0008481200000000, 0.0003333700000000 ] - [ 0.0073419100000000, 0.0006570100000000, -0.0025955100000000 ] - [ -0.0044492400000000, -0.0017240000000000, -0.0009563000000000 ] - [ -0.0000399600000000, -0.0015089800000000, -0.0008917400000000 ] - [ -0.0010568100000000, 0.0046634400000000, 0.0021461700000000 ] - [ -0.3366748900000000, 0.0914863100000000, -0.0079915300000000 ] - [ 0.0007278600000000, 0.0050052100000000, 0.0074292200000000 ] - [ 0.0028784900000000, -0.0007284100000000, -0.0029691700000000 ] - [ -0.0063373200000000, -0.0037101600000000, -0.0061113000000000 ] - [ -0.0017018000000000, -0.0007576400000000, 0.0002992300000000 ] - [ 0.0015270100000000, 0.0031854200000000, 0.0076725700000000 ] - [ 0.4323976400000000, -0.1162444400000000, 0.0001005600000000 ] - [ 0.0011788700000000, 0.0008034100000000, 0.0001191900000000 ] - [ -0.0003085200000000, 0.0002748400000000, -0.0000906200000000 ] - [ -0.0024447800000000, -0.0024320700000000, -0.0050770300000000 ] - [ -0.0080113000000000, 0.0061104400000000, -0.0019521800000000 ] - [ 0.0021019400000000, -0.0014759400000000, -0.0011374100000000 ] - [ 0.0002193200000000, 0.0006746500000000, -0.0002835200000000 ] - [ 0.0039768700000000, -0.0004274000000000, 0.0007507900000000 ] - [ 0.0004183900000000, 0.0003701000000000, 0.0007747500000000 ] - [ 0.0008267300000000, 0.0001531000000000, 0.0003785800000000 ] - [ -0.0019832900000000, 0.0008676300000000, -0.0009269600000000 ] - [ -0.0010591800000000, 0.0003835800000000, 0.0008589400000000 ] - [ -0.0180933800000000, 0.0134053600000000, -0.0174374200000000 ] - [ -0.0001832100000000, -0.0006184300000000, -0.0001833700000000 ] - [ -0.0474170100000000, -0.0048799800000000, 0.0090874500000000 ] - [ -0.0000370000000000, 0.0000104300000000, 0.0002377400000000 ] - [ -0.0005552100000000, 0.0003480300000000, 0.0000062700000000 ] - [ -0.0003599000000000, -0.0001254300000000, 0.0000796800000000 ] - [ -0.0010292000000000, -0.0003252900000000, 0.0004581700000000 ] - [ -0.0016928000000000, -0.0000011700000000, 0.0003101400000000 ] - [ 0.0004792700000000, -0.0012487200000000, -0.0012879300000000 ] - [ 0.0010733400000000, 0.0009817700000000, 0.0005938400000000 ] - [ -0.0012853900000000, -0.0004973700000000, 0.0006142700000000 ] - [ 0.0014730600000000, -0.0050927000000000, 0.0005775000000000 ] - [ 0.0025855200000000, -0.0006803700000000, 0.0009500800000000 ] - [ -0.0013504600000000, 0.0000264700000000, 0.0024186600000000 ] - [ -0.0018968000000000, 0.0013860700000000, 0.0003867800000000 ] - [ -0.0019419200000000, 0.0002971700000000, -0.0010200700000000 ] - [ 0.0006220700000000, -0.0007862700000000, 0.0004817600000000 ] - [ 0.0010880500000000, -0.0006679200000000, -0.0010562100000000 ] - [ 0.0009718800000000, 0.0012816200000000, 0.0012738100000000 ] - [ -0.0063539800000000, -0.0003382000000000, -0.0009241100000000 ] - [ 0.0013674100000000, -0.0001344800000000, -0.0014648900000000 ] - [ -0.0018671600000000, -0.0013684600000000, -0.0020746800000000 ] - [ -0.0004572400000000, -0.0018043300000000, -0.0007442000000000 ] - [ 0.0008479400000000, 0.0007198300000000, 0.0017926700000000 ] - [ -0.0073809700000000, -0.0025450500000000, 0.0045237600000000 ] - [ -0.0001636700000000, 0.0002330900000000, 0.0000045200000000 ] - [ -0.0079839300000000, 0.0211737000000000, 0.0071591900000000 ] - [ 0.0022299900000000, 0.0021555100000000, -0.0004174000000000 ] - [ -0.0004345400000000, 0.0005764800000000, -0.0007068600000000 ] - [ -0.0013266800000000, -0.0013847700000000, -0.0026977900000000 ] - [ -0.0018904200000000, 0.0014512100000000, -0.0004519200000000 ] - [ -0.0024236600000000, -0.0004542500000000, 0.0005769400000000 ] - [ -0.0012504500000000, -0.0012214900000000, -0.0000985600000000 ] - [ -0.0049575500000000, 0.0010517800000000, -0.0004127700000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001317300000000, -0.0002378400000000, 0.0000078700000000 ] - [ 0.0003604300000000, -0.0013822100000000, 0.0008154400000000 ] - [ 0.0010071100000000, 0.0010076900000000, -0.0000729900000000 ] - [ -0.0005872800000000, 0.0016910800000000, 0.0006024700000000 ] - [ -0.0001402800000000, 0.0001528600000000, 0.0000488400000000 ] - [ 0.0000522700000000, 0.0008550300000000, -0.0003438800000000 ] - [ 0.0002110800000000, 0.0002984900000000, -0.0001362400000000 ] - [ 0.0002089000000000, -0.0006607800000000, 0.0000857200000000 ] - [ 0.0003943600000000, 0.0000816300000000, 0.0009640000000000 ] - [ -0.0022209500000000, -0.0065844300000000, -0.0035955600000000 ] - [ -0.0002224400000000, 0.0004454200000000, -0.0006144400000000 ] - [ -0.0001570800000000, 0.0026083100000000, 0.0020248700000000 ] - [ 0.0093363800000000, 0.0075838000000000, -0.0044972100000000 ] - [ -0.0014951800000000, -0.0019363600000000, 0.0015234300000000 ] - [ -0.0005754600000000, -0.0016511700000000, 0.0004136800000000 ] - [ 0.0004615200000000, -0.0007807200000000, 0.0003841400000000 ] - [ -0.0008700700000000, 0.0002636300000000, -0.0022318100000000 ] - [ 0.0012972000000000, -0.0007769100000000, 0.0010230900000000 ] - [ 0.0031359400000000, -0.0022629800000000, -0.0002201800000000 ] - [ 0.0003495800000000, -0.0012413200000000, 0.0004306400000000 ] - [ 0.0004378700000000, 0.0000129100000000, 0.0004641200000000 ] - [ -0.0000848300000000, -0.0037810100000000, 0.0018859700000000 ] - [ 0.0003384300000000, -0.0005155100000000, -0.0015925800000000 ] - [ -0.0003545600000000, -0.0042378000000000, 0.0003074300000000 ] - [ -0.0938156700000000, 0.1174489000000000, -0.0040853600000000 ] - [ -0.0009307800000000, 0.0024899200000000, -0.0013924100000000 ] - [ -0.0004851100000000, 0.0015881900000000, 0.0003280900000000 ] - [ -0.0012565900000000, 0.0009848600000000, -0.0015388200000000 ] - [ -0.0001652600000000, 0.0002587300000000, 0.0000678900000000 ] - [ -0.0002119200000000, -0.0007065300000000, 0.0012619200000000 ] - [ 0.1125006400000000, -0.1191884700000000, 0.0087291000000000 ] - [ 0.0000987500000000, 0.0023540200000000, 0.0000919700000000 ] - [ -0.0000492700000000, 0.0004915600000000, -0.0000662300000000 ] - [ 0.0006868400000000, -0.0005450200000000, 0.0005253300000000 ] - [ -0.0019095400000000, -0.0000325900000000, -0.0001626000000000 ] - [ 0.0013348100000000, -0.0000352200000000, 0.0007100000000000 ] - [ -0.0000878400000000, -0.0001394100000000, 0.0004696100000000 ] - [ 0.0009781500000000, -0.0004904100000000, 0.0000804700000000 ] - [ -0.0000340200000000, 0.0001286900000000, 0.0013415600000000 ] - [ 0.0001011900000000, 0.0005094000000000, -0.0008037600000000 ] - [ -0.0004769800000000, 0.0001543300000000, -0.0004060600000000 ] - [ -0.0001191600000000, -0.0007706300000000, 0.0001001500000000 ] - [ -0.0163584400000000, -0.0096797400000000, -0.0085409700000000 ] - [ 0.0007313600000000, 0.0011420400000000, 0.0001736800000000 ] - [ 0.0267552200000000, -0.0116827000000000, -0.0044862700000000 ] - [ 0.0003237400000000, -0.0003342900000000, -0.0003280200000000 ] - [ -0.0004024300000000, 0.0003333100000000, 0.0001347900000000 ] - [ -0.0001785200000000, 0.0002305900000000, 0.0000272600000000 ] - [ -0.0002689900000000, 0.0017548900000000, 0.0003423200000000 ] - [ -0.0003398100000000, 0.0001046200000000, -0.0005159300000000 ] - [ 0.0011047900000000, 0.0006253100000000, 0.0013259700000000 ] - [ 0.0005495600000000, 0.0007406200000000, 0.0005430700000000 ] - [ -0.0007083900000000, 0.0002070400000000, 0.0001418800000000 ] - [ 0.0008786400000000, 0.0023931600000000, -0.0006934300000000 ] - [ -0.0000947100000000, 0.0015934700000000, -0.0017013900000000 ] - [ 0.0006296200000000, -0.0007776300000000, -0.0009860200000000 ] - [ -0.0019800000000000, 0.0018299900000000, 0.0002565800000000 ] - [ -0.0012235500000000, 0.0005760800000000, -0.0004825800000000 ] - [ -0.0005087200000000, 0.0021270600000000, -0.0005764200000000 ] - [ 0.0001234300000000, 0.0001178100000000, 0.0002463500000000 ] - [ -0.0000379900000000, -0.0005274400000000, 0.0011030100000000 ] - [ -0.0002642900000000, 0.0000321300000000, -0.0000388900000000 ] - [ 0.0002459200000000, 0.0016788100000000, -0.0004462700000000 ] - [ 0.0002725600000000, -0.0001848900000000, 0.0005646500000000 ] - [ 0.0001195100000000, -0.0006679700000000, 0.0003971400000000 ] - [ 0.0004443000000000, -0.0003085000000000, 0.0003117400000000 ] - [ 0.0000773500000000, -0.0002150900000000, 0.0000060700000000 ] - [ 0.0000863300000000, 0.0003250800000000, -0.0000139800000000 ] - [ -0.0358477000000000, 0.0152154500000000, 0.0121335500000000 ] - [ 0.0004085800000000, 0.0017031300000000, -0.0009325300000000 ] - [ -0.0002294500000000, 0.0006357700000000, -0.0007453600000000 ] - [ -0.0002980100000000, -0.0018566900000000, 0.0002787600000000 ] - [ -0.0003576200000000, 0.0004384000000000, -0.0003863700000000 ] - [ -0.0001614200000000, -0.0005352500000000, -0.0000615700000000 ] - [ 0.0003311800000000, -0.0000916300000000, 0.0004680700000000 ] - [ -0.0007314700000000, -0.0003950300000000, -0.0004465500000000 ]- atom: 31 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000835400000000, 0.0002868300000000, 0.0000407400000000 ] - [ -0.0002507200000000, 0.0015055700000000, -0.0009241800000000 ] - [ -0.0009738700000000, -0.0009508000000000, 0.0000294400000000 ] - [ 0.0004858400000000, -0.0018047000000000, -0.0007021700000000 ] - [ 0.0000931700000000, -0.0002016900000000, -0.0000965300000000 ] - [ 0.0000408300000000, -0.0011237600000000, 0.0003557800000000 ] - [ -0.0003244700000000, -0.0001928900000000, 0.0002464000000000 ] - [ -0.0001038100000000, 0.0005558400000000, 0.0000199200000000 ] - [ -0.0010290900000000, -0.0007129900000000, -0.0003391300000000 ] - [ 0.0028519700000000, 0.0059559700000000, 0.0029615200000000 ] - [ -0.0007560300000000, 0.0005295700000000, -0.0003604200000000 ] - [ -0.0004826800000000, -0.0020024800000000, -0.0026939700000000 ] - [ -0.0082598900000000, -0.0086576300000000, 0.0034941100000000 ] - [ 0.0024556400000000, 0.0028511600000000, -0.0005357600000000 ] - [ -0.0003907000000000, 0.0006859500000000, 0.0005657300000000 ] - [ 0.0001592200000000, 0.0014176600000000, 0.0002489700000000 ] - [ 0.0017799800000000, 0.0006986200000000, 0.0020090700000000 ] - [ -0.0015680700000000, 0.0016824700000000, -0.0000628500000000 ] - [ -0.0021712100000000, 0.0020370300000000, 0.0011202000000000 ] - [ -0.0001256200000000, 0.0003475900000000, 0.0005415700000000 ] - [ -0.0013701800000000, 0.0009624100000000, -0.0002321000000000 ] - [ -0.0008026600000000, 0.0028265000000000, -0.0021245200000000 ] - [ -0.0001071600000000, 0.0014305200000000, 0.0006153000000000 ] - [ 0.0013247400000000, 0.0044741300000000, -0.0012124600000000 ] - [ 0.0918413600000000, -0.1187829400000000, 0.0030475200000000 ] - [ 0.0018376300000000, -0.0034697600000000, 0.0016077800000000 ] - [ -0.0004998000000000, -0.0018139900000000, -0.0012207100000000 ] - [ 0.0003008900000000, -0.0007736100000000, 0.0024628900000000 ] - [ 0.0003392600000000, -0.0003694500000000, 0.0002089800000000 ] - [ 0.0006311900000000, 0.0011418900000000, -0.0013367900000000 ] - [ -0.1099836900000000, 0.1196167100000000, -0.0089308000000000 ] - [ 0.0000620700000000, -0.0022434200000000, -0.0003671900000000 ] - [ 0.0004822300000000, -0.0004298900000000, -0.0003579600000000 ] - [ -0.0005882600000000, 0.0005012200000000, -0.0007913800000000 ] - [ 0.0015034200000000, -0.0000453500000000, -0.0002569200000000 ] - [ -0.0018589600000000, 0.0011967500000000, -0.0009173700000000 ] - [ -0.0001224000000000, -0.0003843600000000, 0.0006950200000000 ] - [ -0.0008769200000000, 0.0007724600000000, -0.0002494000000000 ] - [ 0.0003112600000000, -0.0002959500000000, -0.0012222500000000 ] - [ -0.0002004000000000, -0.0005584700000000, 0.0010798900000000 ] - [ 0.0002070500000000, -0.0003215900000000, 0.0002939400000000 ] - [ 0.0000759100000000, 0.0010452600000000, -0.0001997200000000 ] - [ 0.0160425300000000, 0.0096768000000000, 0.0085624000000000 ] - [ -0.0008409800000000, -0.0008647400000000, -0.0000084000000000 ] - [ -0.0270827200000000, 0.0118028000000000, 0.0049358000000000 ] - [ 0.0008408300000000, 0.0005425300000000, 0.0008488500000000 ] - [ 0.0001305900000000, -0.0002386600000000, -0.0001820200000000 ] - [ -0.0000948300000000, -0.0003257000000000, 0.0000209900000000 ] - [ 0.0003212800000000, -0.0014750700000000, -0.0002467500000000 ] - [ 0.0002484100000000, -0.0000580500000000, 0.0002396300000000 ] - [ -0.0010162500000000, -0.0005707100000000, -0.0010508000000000 ] - [ -0.0001235200000000, -0.0008103600000000, -0.0001208900000000 ] - [ 0.0002863900000000, -0.0006348400000000, -0.0002060000000000 ] - [ -0.0008318500000000, -0.0026627600000000, 0.0005857400000000 ] - [ 0.0001449000000000, -0.0011684200000000, 0.0012721500000000 ] - [ -0.0001948600000000, 0.0003409500000000, 0.0010351300000000 ] - [ 0.0018704400000000, -0.0021048500000000, -0.0004237900000000 ] - [ 0.0000693900000000, -0.0003651100000000, -0.0000329500000000 ] - [ 0.0000805700000000, -0.0016970700000000, 0.0006326400000000 ] - [ -0.0001897800000000, -0.0005415300000000, -0.0006769600000000 ] - [ -0.0000121000000000, 0.0002582400000000, -0.0010169400000000 ] - [ 0.0005675300000000, 0.0000671600000000, 0.0000902400000000 ] - [ -0.0014108600000000, -0.0018927900000000, 0.0009696300000000 ] - [ -0.0003335600000000, 0.0006121100000000, -0.0001278800000000 ] - [ -0.0002847500000000, 0.0005631200000000, -0.0006719000000000 ] - [ 0.0007117700000000, 0.0000980000000000, -0.0008315400000000 ] - [ -0.0000008700000000, -0.0002084100000000, 0.0004185300000000 ] - [ 0.0001897200000000, -0.0001614500000000, -0.0001045200000000 ] - [ 0.0353592800000000, -0.0143279800000000, -0.0105978000000000 ] - [ 0.0000991400000000, -0.0005532500000000, 0.0011488400000000 ] - [ 0.0000191900000000, -0.0001242500000000, -0.0004082000000000 ] - [ 0.0001271300000000, 0.0019726700000000, 0.0000008100000000 ] - [ 0.0005778400000000, -0.0009554700000000, -0.0007691700000000 ] - [ 0.0002824400000000, 0.0002559400000000, 0.0002250900000000 ] - [ -0.0008460400000000, -0.0010645800000000, -0.0002598900000000 ] - [ 0.0012730100000000, -0.0007706700000000, 0.0002397900000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000399200000000, 0.0000616300000000, -0.0003057800000000 ] - [ -0.0000739800000000, 0.0011128700000000, 0.0005149700000000 ] - [ 0.0005630500000000, -0.0000702400000000, 0.0008100900000000 ] - [ 0.0006829400000000, 0.0003083300000000, -0.0034354300000000 ] - [ 0.0000574400000000, 0.0002978900000000, -0.0008795700000000 ] - [ -0.0002376300000000, 0.0003224700000000, 0.0014347500000000 ] - [ 0.0001962000000000, -0.0002362300000000, -0.0000564900000000 ] - [ -0.0000312000000000, -0.0001961200000000, 0.0001681000000000 ] - [ -0.0008556200000000, 0.0002026700000000, -0.0009109800000000 ] - [ -0.0005928500000000, -0.0035502000000000, -0.0015386200000000 ] - [ -0.0005657400000000, 0.0004421000000000, -0.0014917800000000 ] - [ -0.0025011700000000, -0.0016124100000000, -0.0054516300000000 ] - [ -0.0065788300000000, -0.0038029900000000, 0.0071770200000000 ] - [ 0.0016910900000000, 0.0024356200000000, 0.0004295300000000 ] - [ -0.0006949000000000, -0.0008389000000000, -0.0003248000000000 ] - [ 0.0003807200000000, 0.0005805700000000, 0.0007472000000000 ] - [ 0.0006131400000000, -0.0005358500000000, 0.0010589900000000 ] - [ 0.0010289900000000, 0.0000696000000000, 0.0016947100000000 ] - [ 0.0020580300000000, -0.0002777300000000, 0.0008043500000000 ] - [ 0.0002250800000000, -0.0004912100000000, -0.0001995400000000 ] - [ -0.0013912100000000, 0.0022295000000000, -0.0007560100000000 ] - [ -0.0004270400000000, 0.0005225800000000, -0.0016968900000000 ] - [ 0.0002925200000000, 0.0012955000000000, -0.0033117700000000 ] - [ -0.0000449100000000, 0.0025499600000000, 0.0020216300000000 ] - [ 0.0121469700000000, -0.0057484500000000, 0.0809912300000000 ] - [ -0.0029806700000000, -0.0026451700000000, 0.0003548700000000 ] - [ -0.0002737100000000, -0.0000446100000000, -0.0022199100000000 ] - [ -0.0011306600000000, -0.0035073100000000, -0.0047221700000000 ] - [ 0.0001899200000000, -0.0008556900000000, 0.0001148200000000 ] - [ -0.0009969300000000, 0.0021576700000000, 0.0048452900000000 ] - [ 0.0000816900000000, 0.0088925700000000, -0.0735042100000000 ] - [ 0.0002530000000000, -0.0000458500000000, 0.0000454300000000 ] - [ 0.0001431500000000, 0.0001067800000000, 0.0000425000000000 ] - [ 0.0009160700000000, 0.0001438800000000, -0.0016464800000000 ] - [ -0.0010637500000000, 0.0009470500000000, -0.0012142600000000 ] - [ 0.0009107800000000, 0.0011169600000000, 0.0002728300000000 ] - [ -0.0001499700000000, -0.0014153400000000, 0.0022057300000000 ] - [ 0.0002241000000000, 0.0006119300000000, 0.0015074900000000 ] - [ -0.0002790700000000, 0.0001039900000000, 0.0018865500000000 ] - [ -0.0001570500000000, -0.0001798000000000, 0.0012226800000000 ] - [ -0.0001451100000000, -0.0000180800000000, -0.0005996000000000 ] - [ -0.0001741700000000, 0.0000090000000000, 0.0004739000000000 ] - [ 0.0367621700000000, -0.0152774300000000, 0.0058992800000000 ] - [ -0.0002858700000000, -0.0003883900000000, -0.0004825400000000 ] - [ -0.0190754100000000, -0.0023928200000000, -0.0115477700000000 ] - [ 0.0010206800000000, 0.0002442600000000, 0.0016699700000000 ] - [ -0.0001538500000000, -0.0001021200000000, 0.0005494400000000 ] - [ -0.0002403800000000, -0.0000582000000000, 0.0002601500000000 ] - [ -0.0003991700000000, 0.0001549400000000, 0.0001334600000000 ] - [ 0.0002432500000000, -0.0004033100000000, 0.0008722400000000 ] - [ 0.0000690600000000, -0.0000432400000000, -0.0008134800000000 ] - [ 0.0003216300000000, -0.0000640800000000, 0.0008559300000000 ] - [ -0.0004868400000000, -0.0002266900000000, 0.0001256800000000 ] - [ -0.0001443500000000, -0.0025944000000000, -0.0005780400000000 ] - [ 0.0002068700000000, -0.0005762100000000, 0.0003362200000000 ] - [ -0.0002254100000000, -0.0000092000000000, 0.0008690700000000 ] - [ -0.0011385800000000, 0.0007179600000000, -0.0001879000000000 ] - [ -0.0010916800000000, 0.0001266600000000, -0.0009301800000000 ] - [ -0.0001231100000000, -0.0002629900000000, -0.0002480700000000 ] - [ 0.0000613700000000, -0.0000668300000000, -0.0003275900000000 ] - [ 0.0000422500000000, 0.0010834500000000, 0.0006529600000000 ] - [ -0.0007495400000000, -0.0000078800000000, -0.0003525700000000 ] - [ 0.0001933900000000, -0.0000826300000000, -0.0012371500000000 ] - [ 0.0010682100000000, 0.0008767400000000, 0.0007357400000000 ] - [ 0.0001187100000000, 0.0010131400000000, -0.0004733600000000 ] - [ -0.0001067500000000, 0.0004621000000000, 0.0023085800000000 ] - [ -0.0007819500000000, -0.0008002600000000, 0.0007108500000000 ] - [ 0.0001644100000000, 0.0001808300000000, 0.0003227500000000 ] - [ -0.0201781800000000, 0.0192119200000000, -0.0072007800000000 ] - [ 0.0004381900000000, -0.0000116600000000, 0.0006875900000000 ] - [ -0.0001098300000000, 0.0001440000000000, -0.0002671400000000 ] - [ 0.0018042500000000, 0.0008940200000000, 0.0011383300000000 ] - [ -0.0001630400000000, -0.0003738700000000, -0.0009634200000000 ] - [ -0.0001017600000000, -0.0002289700000000, 0.0005652700000000 ] - [ -0.0001803100000000, -0.0003838000000000, -0.0000931300000000 ] - [ 0.0018729600000000, -0.0012040200000000, 0.0004508700000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000877200000000, -0.0000122500000000, 0.0003533500000000 ] - [ 0.0001817200000000, -0.0009975700000000, -0.0006285300000000 ] - [ -0.0005359300000000, 0.0001237000000000, -0.0008582900000000 ] - [ -0.0007787800000000, -0.0004193400000000, 0.0033277000000000 ] - [ -0.0001047600000000, -0.0003500900000000, 0.0008303300000000 ] - [ 0.0002922500000000, -0.0003507000000000, -0.0013752700000000 ] - [ -0.0003100600000000, 0.0003460300000000, 0.0001654700000000 ] - [ 0.0001382100000000, 0.0000876100000000, -0.0000589200000000 ] - [ 0.0002162100000000, -0.0008266900000000, 0.0015375800000000 ] - [ 0.0012532600000000, 0.0029464500000000, 0.0009284400000000 ] - [ -0.0004140900000000, 0.0005269100000000, 0.0005195500000000 ] - [ 0.0018700400000000, 0.0022363700000000, 0.0047983300000000 ] - [ 0.0076677400000000, 0.0028589200000000, -0.0080736700000000 ] - [ -0.0007367500000000, -0.0015077200000000, 0.0005595600000000 ] - [ -0.0002719300000000, -0.0001268900000000, 0.0012951400000000 ] - [ 0.0002461000000000, 0.0000532400000000, -0.0001155100000000 ] - [ 0.0002882700000000, 0.0015028500000000, -0.0012930200000000 ] - [ -0.0012937700000000, 0.0008528300000000, -0.0007277800000000 ] - [ -0.0011079500000000, 0.0000555100000000, 0.0001032200000000 ] - [ -0.0000003200000000, -0.0004043600000000, 0.0011625400000000 ] - [ 0.0004684400000000, -0.0012632000000000, 0.0009829600000000 ] - [ -0.0004595600000000, -0.0014719200000000, 0.0014717300000000 ] - [ -0.0000679700000000, -0.0003939300000000, 0.0023402200000000 ] - [ 0.0010227500000000, -0.0023359700000000, -0.0029301000000000 ] - [ -0.0107107600000000, 0.0042022600000000, -0.0817207900000000 ] - [ 0.0038722900000000, 0.0016454400000000, -0.0001436500000000 ] - [ -0.0007053200000000, -0.0001779600000000, 0.0013305600000000 ] - [ 0.0001834700000000, 0.0037618600000000, 0.0056478400000000 ] - [ -0.0000091000000000, 0.0007692000000000, 0.0001680100000000 ] - [ 0.0014453300000000, -0.0017405000000000, -0.0049619500000000 ] - [ -0.0011259900000000, -0.0087598200000000, 0.0735685900000000 ] - [ -0.0000844100000000, 0.0001258200000000, -0.0003301400000000 ] - [ 0.0002929800000000, -0.0000486400000000, -0.0004714900000000 ] - [ -0.0008076900000000, -0.0001797100000000, 0.0013590400000000 ] - [ 0.0006563300000000, -0.0010250000000000, 0.0007918300000000 ] - [ -0.0014486300000000, 0.0000617300000000, -0.0004826400000000 ] - [ -0.0000624100000000, 0.0008874800000000, -0.0010376100000000 ] - [ -0.0001453500000000, -0.0003298100000000, -0.0016815300000000 ] - [ 0.0005588600000000, -0.0002763700000000, -0.0018010400000000 ] - [ 0.0000505600000000, 0.0001304700000000, -0.0009245300000000 ] - [ -0.0001295500000000, -0.0001611900000000, 0.0005122900000000 ] - [ 0.0001351300000000, 0.0002934700000000, -0.0005840200000000 ] - [ -0.0375527800000000, 0.0157267300000000, -0.0059975300000000 ] - [ 0.0001938300000000, 0.0006723200000000, 0.0006591600000000 ] - [ 0.0186867200000000, 0.0023851100000000, 0.0118719000000000 ] - [ 0.0001519900000000, -0.0000332400000000, -0.0011362400000000 ] - [ -0.0001387400000000, 0.0002039200000000, -0.0005967400000000 ] - [ -0.0000611400000000, -0.0000442500000000, -0.0002147500000000 ] - [ 0.0004523600000000, 0.0001398300000000, -0.0000352300000000 ] - [ -0.0003385500000000, 0.0004517000000000, -0.0011682300000000 ] - [ 0.0000335800000000, 0.0000930400000000, 0.0011204600000000 ] - [ 0.0001068500000000, 0.0000000500000000, -0.0004316400000000 ] - [ 0.0000682300000000, -0.0002027800000000, -0.0001925900000000 ] - [ 0.0001813600000000, 0.0023075200000000, 0.0004775300000000 ] - [ -0.0001578500000000, 0.0010017000000000, -0.0007735000000000 ] - [ 0.0006612500000000, -0.0004258400000000, -0.0008233800000000 ] - [ 0.0010583000000000, -0.0010083400000000, 0.0000139700000000 ] - [ -0.0000685600000000, 0.0000834100000000, 0.0004022800000000 ] - [ -0.0003102700000000, 0.0007008100000000, 0.0003067900000000 ] - [ -0.0001245200000000, -0.0003607700000000, -0.0001024800000000 ] - [ -0.0000935900000000, -0.0013962100000000, -0.0005518500000000 ] - [ 0.0010755800000000, 0.0001110500000000, 0.0004038000000000 ] - [ -0.0013740300000000, -0.0001299600000000, 0.0017805100000000 ] - [ -0.0011259200000000, -0.0004435200000000, -0.0003011100000000 ] - [ -0.0002886300000000, -0.0011036500000000, 0.0001980700000000 ] - [ 0.0012727100000000, -0.0006789300000000, -0.0028537900000000 ] - [ 0.0008549500000000, 0.0003782600000000, -0.0002810300000000 ] - [ 0.0001181200000000, -0.0000094000000000, -0.0004100400000000 ] - [ 0.0203510900000000, -0.0185208400000000, 0.0082657800000000 ] - [ 0.0000843300000000, 0.0011679100000000, -0.0004743400000000 ] - [ -0.0001001700000000, 0.0003843300000000, -0.0009006100000000 ] - [ -0.0019624700000000, -0.0007859400000000, -0.0008478700000000 ] - [ 0.0003803900000000, -0.0001744100000000, -0.0002096500000000 ] - [ 0.0002016800000000, -0.0000519100000000, -0.0003963600000000 ] - [ -0.0003456800000000, -0.0007830200000000, 0.0003062100000000 ] - [ -0.0013315700000000, 0.0000368200000000, -0.0006612800000000 ]- atom: 36 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008131200000000, 0.0003697800000000, 0.0000365500000000 ] - [ -0.0006765500000000, 0.0001775100000000, -0.0003841100000000 ] - [ -0.0034626100000000, 0.0003045900000000, 0.0009820100000000 ] - [ -0.0007236900000000, -0.0033832900000000, 0.0009523000000000 ] - [ 0.0030717300000000, -0.0008666800000000, 0.0000912500000000 ] - [ 0.0006936200000000, 0.0004480300000000, -0.0002036100000000 ] - [ -0.0002085900000000, 0.0003994900000000, -0.0000045600000000 ] - [ 0.0026690500000000, -0.0012915700000000, 0.0003534000000000 ] - [ 0.0001385200000000, 0.0046089800000000, -0.0015256300000000 ] - [ 0.0127099700000000, -0.0060313100000000, 0.0033816600000000 ] - [ -0.0107410300000000, -0.0039763200000000, -0.0053271600000000 ] - [ -0.0016844200000000, -0.0006071800000000, -0.0006420100000000 ] - [ 0.0061152400000000, 0.0009456900000000, 0.0048511600000000 ] - [ -0.0014009100000000, 0.0008024700000000, 0.0005959000000000 ] - [ 0.0004730600000000, 0.0006502800000000, 0.0011478400000000 ] - [ 0.0001709600000000, 0.0002584800000000, 0.0001729700000000 ] - [ -0.0007766000000000, 0.0008823000000000, -0.0003637900000000 ] - [ -0.0018900000000000, 0.0028524500000000, 0.0012210800000000 ] - [ -0.0073535200000000, -0.0009859900000000, 0.0037499800000000 ] - [ 0.0033727600000000, -0.0013405400000000, -0.0009940900000000 ] - [ -0.0035522700000000, -0.0005525700000000, -0.0008935400000000 ] - [ 0.0001561500000000, 0.0064287900000000, 0.0013948200000000 ] - [ -0.0050712900000000, 0.0030716100000000, 0.0107656300000000 ] - [ 0.0066702500000000, -0.0013727800000000, -0.0054312100000000 ] - [ 0.0007355800000000, -0.0088532200000000, -0.0060733900000000 ] - [ 0.2729344600000000, -0.1362684100000000, -0.0186170300000000 ] - [ -0.0044500800000000, 0.0030098700000000, -0.0012178900000000 ] - [ 0.0022645900000000, 0.0007523800000000, -0.0002850800000000 ] - [ 0.0009234000000000, 0.0010282800000000, 0.0005590100000000 ] - [ -0.0007085600000000, -0.0002731600000000, -0.0005626100000000 ] - [ -0.0022117400000000, 0.0015285200000000, 0.0011775800000000 ] - [ -0.0003320100000000, -0.0066263800000000, -0.0016145400000000 ] - [ -0.0005406400000000, 0.0021154900000000, 0.0009770500000000 ] - [ 0.0149166700000000, -0.0190401300000000, -0.0211624800000000 ] - [ 0.0002736500000000, -0.0019814500000000, -0.0006783700000000 ] - [ -0.3584702000000000, 0.1990808900000000, 0.0146426100000000 ] - [ 0.0007592900000000, 0.0010015500000000, -0.0020613100000000 ] - [ -0.0012862600000000, 0.0004483300000000, -0.0003801300000000 ] - [ 0.0078238500000000, -0.0014836200000000, -0.0095727400000000 ] - [ 0.0000588500000000, -0.0011487200000000, -0.0007808500000000 ] - [ 0.0001889900000000, -0.0008543400000000, -0.0005261400000000 ] - [ 0.0025767400000000, -0.0019157300000000, 0.0005070400000000 ] - [ 0.0000838300000000, 0.0012719400000000, 0.0023989700000000 ] - [ -0.0028384600000000, 0.0002543900000000, 0.0001868100000000 ] - [ 0.0009647900000000, 0.0023786500000000, 0.0004081900000000 ] - [ 0.0022021300000000, -0.0002823300000000, 0.0015015200000000 ] - [ 0.0050808200000000, -0.0009337900000000, -0.0015927000000000 ] - [ -0.0021269300000000, -0.0002266700000000, 0.0001806000000000 ] - [ 0.0014026800000000, 0.0001333800000000, -0.0005230200000000 ] - [ 0.0006291300000000, 0.0001056500000000, 0.0015809100000000 ] - [ 0.0004463300000000, -0.0001137200000000, 0.0004647600000000 ] - [ 0.0004846600000000, -0.0012395600000000, -0.0018936600000000 ] - [ 0.0030010500000000, 0.0021553100000000, -0.0024159800000000 ] - [ -0.0014992500000000, 0.0015761500000000, 0.0006432200000000 ] - [ 0.0008003800000000, -0.0012185400000000, 0.0000949200000000 ] - [ 0.0015579000000000, -0.0014306000000000, -0.0008015500000000 ] - [ 0.0078423200000000, -0.0021276500000000, 0.0002079900000000 ] - [ 0.0017882700000000, 0.0005087300000000, 0.0001168000000000 ] - [ -0.0011294200000000, -0.0000401700000000, 0.0013824600000000 ] - [ 0.0004683500000000, -0.0005844200000000, -0.0004601300000000 ] - [ -0.0006667100000000, -0.0009045600000000, 0.0002898900000000 ] - [ 0.0011403400000000, -0.0005219800000000, -0.0000775500000000 ] - [ -0.0035577100000000, -0.0014102300000000, 0.0061243500000000 ] - [ 0.0505673100000000, -0.0159393500000000, 0.0168011400000000 ] - [ 0.0003721700000000, -0.0003057800000000, 0.0000333000000000 ] - [ -0.0007335400000000, -0.0004650800000000, 0.0010027200000000 ] - [ 0.0010255800000000, 0.0001509400000000, -0.0007174900000000 ] - [ -0.0003297200000000, 0.0001917800000000, 0.0005924900000000 ] - [ 0.0037044700000000, 0.0061031600000000, 0.0063371000000000 ] - [ -0.0022364400000000, -0.0021492500000000, -0.0001479800000000 ] - [ -0.0005716800000000, -0.0001194500000000, -0.0001159300000000 ] - [ -0.0059846600000000, -0.0132140000000000, 0.0008195200000000 ] - [ 0.0003349700000000, -0.0014977000000000, -0.0012069500000000 ] - [ 0.0020367600000000, -0.0009281000000000, 0.0003758900000000 ] - [ 0.0003886500000000, -0.0005121400000000, 0.0001273300000000 ] - [ 0.0020083400000000, -0.0009773800000000, 0.0000245000000000 ]- atom: 36 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007656100000000, -0.0003214700000000, 0.0000135300000000 ] - [ 0.0007850700000000, -0.0000694700000000, 0.0002793300000000 ] - [ 0.0035199100000000, -0.0002485200000000, -0.0010296800000000 ] - [ 0.0005817000000000, 0.0032703400000000, -0.0010617400000000 ] - [ -0.0031222200000000, 0.0008147800000000, -0.0001068000000000 ] - [ -0.0006476900000000, -0.0005002400000000, 0.0002548100000000 ] - [ 0.0001027300000000, -0.0002887500000000, 0.0001139800000000 ] - [ -0.0025228200000000, 0.0012320000000000, -0.0002535900000000 ] - [ -0.0007516500000000, -0.0052905800000000, 0.0021839900000000 ] - [ -0.0130114800000000, 0.0060419600000000, -0.0044081800000000 ] - [ 0.0097398900000000, 0.0049273200000000, 0.0043294800000000 ] - [ 0.0010497700000000, 0.0012461500000000, 0.0000112900000000 ] - [ -0.0051351200000000, -0.0019241300000000, -0.0058370000000000 ] - [ 0.0023815400000000, 0.0001687300000000, 0.0003817200000000 ] - [ -0.0014603600000000, -0.0016288700000000, -0.0001754500000000 ] - [ 0.0004738700000000, 0.0003678700000000, 0.0004589700000000 ] - [ 0.0016634100000000, 0.0000744600000000, 0.0001357400000000 ] - [ 0.0016771300000000, -0.0019637300000000, -0.0002875000000000 ] - [ 0.0083689600000000, 0.0007315600000000, -0.0028646600000000 ] - [ -0.0031142200000000, 0.0004444300000000, 0.0019609600000000 ] - [ 0.0026742800000000, 0.0015117300000000, 0.0011136300000000 ] - [ -0.0010619100000000, -0.0074248300000000, -0.0016368600000000 ] - [ 0.0052900600000000, -0.0021953300000000, -0.0117779400000000 ] - [ -0.0057313100000000, 0.0016115600000000, 0.0045389300000000 ] - [ -0.0010009900000000, 0.0080280100000000, 0.0051506600000000 ] - [ -0.2586595200000000, 0.1242409400000000, 0.0171486100000000 ] - [ 0.0035129500000000, -0.0032135300000000, 0.0003214400000000 ] - [ -0.0032438700000000, -0.0005221900000000, 0.0011881700000000 ] - [ -0.0007436400000000, -0.0011040700000000, -0.0002681300000000 ] - [ 0.0011538000000000, 0.0007329900000000, 0.0005216600000000 ] - [ 0.0025631000000000, -0.0016455000000000, -0.0012180000000000 ] - [ 0.0005343500000000, 0.0067444900000000, 0.0013375500000000 ] - [ 0.0009843100000000, -0.0020638000000000, -0.0014170200000000 ] - [ -0.0146503500000000, 0.0186739000000000, 0.0204299900000000 ] - [ -0.0007362800000000, 0.0019430600000000, 0.0002417800000000 ] - [ 0.3443778900000000, -0.1870015500000000, -0.0129135800000000 ] - [ -0.0009628500000000, -0.0015581100000000, 0.0032588200000000 ] - [ 0.0013783300000000, -0.0001619000000000, 0.0001988900000000 ] - [ -0.0076046500000000, 0.0013079100000000, 0.0097348700000000 ] - [ -0.0001600000000000, 0.0011153800000000, 0.0011081300000000 ] - [ -0.0004870200000000, 0.0006716900000000, 0.0004600700000000 ] - [ -0.0026109400000000, 0.0022187900000000, -0.0006092300000000 ] - [ -0.0003660300000000, -0.0010994300000000, -0.0023341600000000 ] - [ 0.0027644300000000, 0.0000337300000000, -0.0000005400000000 ] - [ -0.0014247700000000, -0.0023616100000000, 0.0000314900000000 ] - [ -0.0010270600000000, 0.0004870700000000, -0.0009528900000000 ] - [ -0.0054081600000000, 0.0010498300000000, 0.0015728000000000 ] - [ 0.0017920900000000, 0.0001127200000000, -0.0001473600000000 ] - [ -0.0013739100000000, 0.0002082100000000, 0.0006331500000000 ] - [ -0.0007411900000000, -0.0000673100000000, -0.0018932900000000 ] - [ -0.0003396300000000, 0.0001532700000000, -0.0001455500000000 ] - [ -0.0000106800000000, 0.0012145700000000, 0.0023522700000000 ] - [ -0.0034564400000000, -0.0026089000000000, 0.0023806500000000 ] - [ 0.0015415600000000, -0.0019003400000000, -0.0007529600000000 ] - [ -0.0007617200000000, 0.0016689200000000, -0.0005550500000000 ] - [ -0.0011157800000000, 0.0009638100000000, 0.0008347600000000 ] - [ -0.0079793500000000, 0.0018607200000000, -0.0004049100000000 ] - [ -0.0029914300000000, -0.0002937500000000, -0.0006764800000000 ] - [ 0.0006886100000000, 0.0004999000000000, -0.0013481800000000 ] - [ -0.0005024000000000, 0.0001413000000000, 0.0000031200000000 ] - [ 0.0006315200000000, 0.0005854700000000, -0.0001865300000000 ] - [ -0.0008267700000000, 0.0006238400000000, 0.0001173400000000 ] - [ 0.0024103000000000, 0.0011977000000000, -0.0055830300000000 ] - [ -0.0492579100000000, 0.0159752900000000, -0.0157632600000000 ] - [ -0.0005532000000000, 0.0002228500000000, -0.0003199800000000 ] - [ 0.0019201000000000, 0.0002587500000000, -0.0015654800000000 ] - [ -0.0009971200000000, -0.0005952000000000, 0.0011809400000000 ] - [ 0.0006106500000000, -0.0000090700000000, -0.0006761400000000 ] - [ -0.0035195100000000, -0.0056023800000000, -0.0052125900000000 ] - [ 0.0028047100000000, 0.0033480700000000, 0.0003587900000000 ] - [ 0.0003539800000000, 0.0006733500000000, -0.0010695600000000 ] - [ 0.0054821900000000, 0.0135512100000000, -0.0005751700000000 ] - [ -0.0001306300000000, 0.0009505500000000, 0.0000324000000000 ] - [ -0.0019766800000000, 0.0006303000000000, -0.0001962600000000 ] - [ -0.0009366200000000, -0.0006666900000000, 0.0000816800000000 ] - [ -0.0014629700000000, -0.0002002400000000, -0.0002316500000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002455700000000, -0.0004507500000000, -0.0000573300000000 ] - [ 0.0005034900000000, 0.0002709500000000, 0.0001894900000000 ] - [ 0.0014792000000000, 0.0003195600000000, -0.0003985500000000 ] - [ -0.0025201800000000, -0.0001944000000000, 0.0005011800000000 ] - [ -0.0009184100000000, 0.0019459300000000, -0.0004468200000000 ] - [ -0.0002927700000000, -0.0010595700000000, 0.0001011300000000 ] - [ 0.0001494200000000, -0.0002468800000000, 0.0001884400000000 ] - [ -0.0024600600000000, -0.0015770900000000, 0.0006047500000000 ] - [ 0.0017206600000000, -0.0095927700000000, 0.0039183000000000 ] - [ -0.0046359600000000, 0.0060895800000000, -0.0024544800000000 ] - [ 0.0016492700000000, 0.0023797700000000, 0.0004780300000000 ] - [ -0.0001694500000000, 0.0008849400000000, -0.0001184800000000 ] - [ -0.0012546800000000, -0.0000763500000000, -0.0042091000000000 ] - [ 0.0012776700000000, -0.0007010700000000, 0.0004769900000000 ] - [ -0.0005152300000000, -0.0018969100000000, -0.0000678800000000 ] - [ -0.0000312900000000, -0.0000455700000000, 0.0006667400000000 ] - [ 0.0009563900000000, -0.0004303800000000, 0.0000067700000000 ] - [ 0.0014287100000000, -0.0021441300000000, -0.0011075400000000 ] - [ 0.0038221100000000, -0.0003563500000000, -0.0009458200000000 ] - [ -0.0025375500000000, -0.0026967000000000, 0.0007709200000000 ] - [ 0.0006535200000000, 0.0017319400000000, -0.0000910400000000 ] - [ -0.0012483300000000, -0.0094985300000000, -0.0016696100000000 ] - [ 0.0025020700000000, 0.0007764500000000, -0.0048100000000000 ] - [ -0.0032680500000000, 0.0017945500000000, 0.0052941000000000 ] - [ -0.0025107400000000, 0.0026393100000000, 0.0002170300000000 ] - [ -0.1261845700000000, 0.1694347300000000, 0.0128380200000000 ] - [ 0.0022112500000000, -0.0000979900000000, -0.0006923900000000 ] - [ -0.0025203700000000, -0.0009355800000000, 0.0031049400000000 ] - [ -0.0002280100000000, -0.0009010200000000, -0.0000156300000000 ] - [ 0.0005118300000000, 0.0000742000000000, -0.0004366900000000 ] - [ 0.0021948500000000, -0.0006524400000000, 0.0004916900000000 ] - [ -0.0009806900000000, 0.0076429000000000, 0.0013639200000000 ] - [ 0.0006366300000000, 0.0001197900000000, -0.0001418700000000 ] - [ -0.0113527600000000, -0.0076468000000000, 0.0064467600000000 ] - [ -0.0009439900000000, 0.0012729300000000, 0.0003327700000000 ] - [ 0.1891256200000000, -0.1973003600000000, -0.0117805400000000 ] - [ -0.0003867800000000, -0.0015779400000000, 0.0018600300000000 ] - [ 0.0009199500000000, 0.0001609900000000, -0.0005397400000000 ] - [ -0.0026906100000000, -0.0011682600000000, 0.0037604500000000 ] - [ -0.0001545800000000, 0.0015865100000000, 0.0010038500000000 ] - [ -0.0007891400000000, 0.0017870800000000, 0.0011397800000000 ] - [ -0.0007268100000000, -0.0001315300000000, -0.0001728000000000 ] - [ 0.0002384000000000, -0.0006171900000000, 0.0000415900000000 ] - [ 0.0014285300000000, -0.0000111600000000, -0.0008669400000000 ] - [ -0.0001389500000000, -0.0005303300000000, 0.0002199100000000 ] - [ -0.0002096300000000, 0.0000925200000000, -0.0003699100000000 ] - [ -0.0017673000000000, 0.0002215300000000, 0.0005828900000000 ] - [ 0.0014421500000000, 0.0010907100000000, 0.0006312900000000 ] - [ -0.0003986400000000, 0.0007575000000000, 0.0003009500000000 ] - [ -0.0002311400000000, -0.0003439900000000, -0.0002691300000000 ] - [ -0.0001319800000000, 0.0003525500000000, 0.0000026100000000 ] - [ -0.0004117800000000, -0.0000394000000000, 0.0010457700000000 ] - [ -0.0011852700000000, -0.0011691500000000, 0.0008099500000000 ] - [ 0.0008212000000000, -0.0020916900000000, -0.0008700400000000 ] - [ -0.0007989800000000, 0.0025035500000000, -0.0006307400000000 ] - [ -0.0003922300000000, 0.0003554400000000, 0.0005340000000000 ] - [ -0.0042844200000000, 0.0009861800000000, -0.0005104200000000 ] - [ -0.0015475700000000, -0.0000300900000000, -0.0007337700000000 ] - [ 0.0001162500000000, 0.0007641400000000, -0.0016674000000000 ] - [ -0.0003589700000000, 0.0001939100000000, -0.0000317400000000 ] - [ 0.0004751800000000, 0.0012367900000000, -0.0006081500000000 ] - [ -0.0005102300000000, 0.0005255400000000, 0.0002333000000000 ] - [ 0.0004946900000000, 0.0007976200000000, -0.0055520500000000 ] - [ -0.0021549300000000, -0.0143714100000000, 0.0005208200000000 ] - [ -0.0002894500000000, 0.0005138200000000, -0.0002974800000000 ] - [ 0.0018526600000000, 0.0005248700000000, -0.0028976900000000 ] - [ -0.0005888400000000, -0.0006889900000000, 0.0009789200000000 ] - [ 0.0006930900000000, 0.0006140900000000, 0.0000306300000000 ] - [ 0.0002306100000000, -0.0027316000000000, -0.0004838600000000 ] - [ 0.0029967300000000, 0.0045364400000000, 0.0004391100000000 ] - [ -0.0000025800000000, 0.0026294100000000, -0.0015323300000000 ] - [ -0.0354434000000000, 0.0442037900000000, -0.0045678900000000 ] - [ 0.0000048500000000, 0.0013679000000000, 0.0002080200000000 ] - [ -0.0021535200000000, -0.0001029800000000, -0.0003322000000000 ] - [ -0.0003225300000000, -0.0003173400000000, 0.0000797800000000 ] - [ -0.0001391900000000, -0.0007557300000000, -0.0000375300000000 ]- atom: 36 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002914300000000, 0.0004978000000000, 0.0001003700000000 ] - [ -0.0003938400000000, -0.0001595000000000, -0.0002950700000000 ] - [ -0.0014206000000000, -0.0002772400000000, 0.0003484400000000 ] - [ 0.0024064600000000, 0.0000572200000000, -0.0006028200000000 ] - [ 0.0008669800000000, -0.0019862100000000, 0.0004175400000000 ] - [ 0.0003408100000000, 0.0010099700000000, -0.0000499500000000 ] - [ -0.0002593300000000, 0.0003510900000000, -0.0000820900000000 ] - [ 0.0025884100000000, 0.0015240700000000, -0.0005046000000000 ] - [ -0.0023720200000000, 0.0089928800000000, -0.0033147300000000 ] - [ 0.0049806000000000, -0.0066414600000000, 0.0017390100000000 ] - [ -0.0025735600000000, -0.0013776300000000, -0.0014272700000000 ] - [ -0.0004629900000000, -0.0002574500000000, -0.0005169200000000 ] - [ 0.0022142300000000, -0.0009209500000000, 0.0031943300000000 ] - [ -0.0003043500000000, 0.0016660200000000, 0.0005033000000000 ] - [ -0.0004526000000000, 0.0009251000000000, 0.0010316700000000 ] - [ 0.0006590500000000, 0.0006836000000000, -0.0000311500000000 ] - [ -0.0000373700000000, 0.0014061400000000, -0.0002262200000000 ] - [ -0.0016546700000000, 0.0030389800000000, 0.0021208800000000 ] - [ -0.0028270100000000, 0.0001519900000000, 0.0018477100000000 ] - [ 0.0027435100000000, 0.0018028400000000, 0.0001926200000000 ] - [ -0.0015624600000000, -0.0007490600000000, 0.0003141700000000 ] - [ 0.0003608200000000, 0.0084971800000000, 0.0014390900000000 ] - [ -0.0022697800000000, 0.0001414400000000, 0.0038145100000000 ] - [ 0.0042309400000000, -0.0015486800000000, -0.0061703200000000 ] - [ 0.0022819600000000, -0.0035799200000000, -0.0012064500000000 ] - [ 0.1340760300000000, -0.1736073000000000, -0.0133296700000000 ] - [ -0.0032052700000000, -0.0001516700000000, -0.0002181200000000 ] - [ 0.0015555000000000, 0.0011463200000000, -0.0022108800000000 ] - [ 0.0003859000000000, 0.0007599500000000, 0.0002814500000000 ] - [ -0.0000944100000000, 0.0003494500000000, 0.0003696900000000 ] - [ -0.0019678400000000, 0.0005824300000000, -0.0005421900000000 ] - [ 0.0011168300000000, -0.0074637300000000, -0.0016263300000000 ] - [ -0.0002132100000000, -0.0000624700000000, -0.0002762300000000 ] - [ 0.0113811000000000, 0.0078392700000000, -0.0066333600000000 ] - [ 0.0005269400000000, -0.0013365600000000, -0.0007560100000000 ] - [ -0.1968123800000000, 0.2024457500000000, 0.0122571100000000 ] - [ 0.0001736800000000, 0.0010802300000000, -0.0007100200000000 ] - [ -0.0007797600000000, 0.0001106500000000, 0.0003885500000000 ] - [ 0.0029533000000000, 0.0009979100000000, -0.0035983000000000 ] - [ 0.0000673000000000, -0.0016342800000000, -0.0007695000000000 ] - [ 0.0005307700000000, -0.0019394100000000, -0.0013091100000000 ] - [ 0.0006684100000000, 0.0003723300000000, 0.0000891000000000 ] - [ -0.0005054100000000, 0.0007792200000000, 0.0001011000000000 ] - [ -0.0015725300000000, 0.0002709700000000, 0.0010130700000000 ] - [ -0.0002739300000000, 0.0006136400000000, 0.0001954400000000 ] - [ 0.0013586700000000, 0.0001268100000000, 0.0008655400000000 ] - [ 0.0015350000000000, -0.0001433500000000, -0.0006346400000000 ] - [ -0.0016571400000000, -0.0011701400000000, -0.0005695600000000 ] - [ 0.0004500600000000, -0.0005280400000000, -0.0002155000000000 ] - [ 0.0001481500000000, 0.0003963700000000, 0.0000393200000000 ] - [ 0.0002115800000000, -0.0002993200000000, 0.0002203000000000 ] - [ 0.0008214900000000, -0.0000436300000000, -0.0006257600000000 ] - [ 0.0007513400000000, 0.0007274100000000, -0.0008620700000000 ] - [ -0.0007651100000000, 0.0018532200000000, 0.0007861200000000 ] - [ 0.0008568300000000, -0.0020715100000000, 0.0002053000000000 ] - [ 0.0008130000000000, -0.0007644200000000, -0.0004554900000000 ] - [ 0.0041252400000000, -0.0012521800000000, 0.0003455300000000 ] - [ 0.0003903300000000, 0.0002372800000000, 0.0002241500000000 ] - [ -0.0005336900000000, -0.0003487200000000, 0.0017330600000000 ] - [ 0.0002772400000000, -0.0006108800000000, -0.0003810900000000 ] - [ -0.0005303000000000, -0.0014561300000000, 0.0006925700000000 ] - [ 0.0007365100000000, -0.0004417600000000, -0.0001856600000000 ] - [ -0.0016351900000000, -0.0010119400000000, 0.0059940200000000 ] - [ 0.0017582600000000, 0.0149626900000000, -0.0001925600000000 ] - [ 0.0001317700000000, -0.0006531300000000, 0.0000294100000000 ] - [ -0.0007188600000000, -0.0007336600000000, 0.0024257300000000 ] - [ 0.0006600800000000, 0.0002698500000000, -0.0005596300000000 ] - [ -0.0004225100000000, -0.0004622800000000, -0.0001706900000000 ] - [ 0.0000051200000000, 0.0032342200000000, 0.0016444700000000 ] - [ -0.0025117900000000, -0.0033891400000000, -0.0002255500000000 ] - [ -0.0002051700000000, -0.0021548400000000, 0.0004043600000000 ] - [ 0.0361619400000000, -0.0454460200000000, 0.0050265900000000 ] - [ 0.0002096800000000, -0.0018573400000000, -0.0013578800000000 ] - [ 0.0023122000000000, -0.0001557200000000, 0.0004914500000000 ] - [ -0.0001706700000000, -0.0008269300000000, 0.0001332200000000 ] - [ 0.0006331500000000, -0.0003876600000000, -0.0001769000000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000824100000000, -0.0001041200000000, 0.0000577400000000 ] - [ -0.0001854100000000, 0.0001298900000000, -0.0006493500000000 ] - [ 0.0011025500000000, -0.0001149400000000, 0.0004574100000000 ] - [ 0.0008151900000000, 0.0008457100000000, 0.0007194100000000 ] - [ 0.0000649400000000, 0.0001688200000000, -0.0032392900000000 ] - [ -0.0000256700000000, 0.0000658000000000, 0.0000233500000000 ] - [ -0.0000922300000000, 0.0000036500000000, -0.0003659000000000 ] - [ 0.0001766700000000, 0.0001117300000000, 0.0017948900000000 ] - [ -0.0007190400000000, 0.0008318600000000, 0.0003481700000000 ] - [ 0.0063546900000000, -0.0038308300000000, 0.0057337000000000 ] - [ -0.0032228000000000, -0.0004951200000000, -0.0016861800000000 ] - [ -0.0001887800000000, 0.0004878300000000, -0.0013697500000000 ] - [ -0.0007429000000000, -0.0034066600000000, -0.0061459400000000 ] - [ 0.0005372600000000, 0.0002174800000000, 0.0010473800000000 ] - [ -0.0002892400000000, -0.0009437900000000, -0.0005962300000000 ] - [ 0.0007639300000000, 0.0006763700000000, -0.0005609800000000 ] - [ 0.0004706900000000, 0.0004638200000000, -0.0007439200000000 ] - [ 0.0004700500000000, -0.0010009600000000, 0.0017892900000000 ] - [ -0.0004388700000000, -0.0002142800000000, 0.0023484500000000 ] - [ -0.0008991000000000, -0.0020334900000000, -0.0005055000000000 ] - [ 0.0001602600000000, 0.0010144600000000, -0.0031249700000000 ] - [ -0.0001186600000000, -0.0002149800000000, 0.0004911800000000 ] - [ 0.0011242800000000, 0.0003252200000000, -0.0026214000000000 ] - [ 0.0017936600000000, 0.0009883700000000, -0.0053816200000000 ] - [ -0.0018262200000000, -0.0023208100000000, -0.0021872600000000 ] - [ -0.0209306700000000, 0.0139751200000000, 0.0830467800000000 ] - [ -0.0010337200000000, 0.0009378200000000, -0.0002909100000000 ] - [ -0.0004313200000000, 0.0002712500000000, -0.0012275800000000 ] - [ -0.0000240700000000, -0.0000358100000000, 0.0008278400000000 ] - [ 0.0004737600000000, 0.0005372400000000, 0.0013235000000000 ] - [ 0.0011556900000000, 0.0007657200000000, 0.0003503700000000 ] - [ -0.0002430200000000, -0.0001852200000000, -0.0008800900000000 ] - [ 0.0003125200000000, 0.0008931400000000, 0.0001713600000000 ] - [ -0.0352654500000000, 0.0201155400000000, 0.0078994900000000 ] - [ -0.0006772500000000, 0.0014516500000000, -0.0003638000000000 ] - [ 0.0138668500000000, -0.0118529500000000, -0.0723187000000000 ] - [ -0.0004519900000000, -0.0006115600000000, 0.0012024000000000 ] - [ 0.0001069500000000, -0.0000389900000000, 0.0004039300000000 ] - [ -0.0023900700000000, 0.0008179100000000, 0.0006768500000000 ] - [ -0.0000271500000000, -0.0000686800000000, -0.0002034100000000 ] - [ 0.0000653100000000, -0.0000113200000000, -0.0009902100000000 ] - [ 0.0005373200000000, -0.0007100200000000, -0.0002437000000000 ] - [ 0.0002450900000000, 0.0002522300000000, 0.0011364800000000 ] - [ -0.0005900800000000, -0.0004343500000000, 0.0009560600000000 ] - [ 0.0003761800000000, 0.0009942300000000, -0.0000276200000000 ] - [ 0.0006715600000000, -0.0000648300000000, 0.0004813300000000 ] - [ -0.0004298700000000, 0.0003842700000000, 0.0005276100000000 ] - [ 0.0004055800000000, 0.0010030500000000, 0.0006096500000000 ] - [ 0.0001652400000000, 0.0000301200000000, -0.0003918700000000 ] - [ 0.0004256600000000, -0.0002445800000000, 0.0018677200000000 ] - [ 0.0001629500000000, 0.0000335500000000, 0.0004404200000000 ] - [ -0.0000870400000000, 0.0003786500000000, 0.0007955000000000 ] - [ 0.0004035100000000, 0.0004464600000000, -0.0013578200000000 ] - [ 0.0000050600000000, -0.0001479200000000, 0.0017452000000000 ] - [ -0.0002795300000000, 0.0002814900000000, -0.0006094800000000 ] - [ 0.0003673600000000, -0.0006141900000000, -0.0004898500000000 ] - [ 0.0011956100000000, -0.0005117400000000, -0.0003139100000000 ] - [ -0.0006798000000000, -0.0000864400000000, -0.0007202700000000 ] - [ 0.0000218500000000, -0.0007317000000000, 0.0021449300000000 ] - [ -0.0001965900000000, -0.0001316200000000, 0.0001440000000000 ] - [ -0.0000493400000000, -0.0003112300000000, 0.0005108700000000 ] - [ -0.0000873900000000, 0.0004045600000000, -0.0001702600000000 ] - [ -0.0004641000000000, -0.0018827600000000, 0.0038457100000000 ] - [ 0.0308448200000000, -0.0064818300000000, -0.0067632600000000 ] - [ -0.0000823900000000, -0.0001344700000000, 0.0000960500000000 ] - [ 0.0002959000000000, -0.0004499700000000, 0.0006035800000000 ] - [ -0.0010991500000000, -0.0005986500000000, 0.0021091300000000 ] - [ 0.0005014200000000, 0.0003599900000000, 0.0009611900000000 ] - [ 0.0018899600000000, 0.0015489500000000, 0.0014751200000000 ] - [ 0.0000088600000000, 0.0002509100000000, -0.0001172900000000 ] - [ 0.0000881000000000, 0.0006626600000000, -0.0007124600000000 ] - [ 0.0057263200000000, -0.0106246900000000, -0.0142154800000000 ] - [ -0.0000633100000000, 0.0001380900000000, -0.0005856400000000 ] - [ 0.0004011000000000, -0.0003784000000000, 0.0000892300000000 ] - [ -0.0002681500000000, -0.0005952900000000, 0.0003233300000000 ] - [ 0.0001280700000000, -0.0006464500000000, 0.0005953300000000 ]- atom: 36 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000389400000000, 0.0001475200000000, -0.0000123400000000 ] - [ 0.0002962800000000, -0.0000244500000000, 0.0005434100000000 ] - [ -0.0010488300000000, 0.0001600900000000, -0.0005081700000000 ] - [ -0.0009263700000000, -0.0009411300000000, -0.0008227100000000 ] - [ -0.0001106900000000, -0.0002130100000000, 0.0032257200000000 ] - [ 0.0000693900000000, -0.0001137800000000, 0.0000209700000000 ] - [ -0.0000159600000000, 0.0001030400000000, 0.0004742800000000 ] - [ -0.0000768200000000, -0.0002148200000000, -0.0016882100000000 ] - [ 0.0000934500000000, -0.0015185700000000, 0.0003096100000000 ] - [ -0.0057291000000000, 0.0031906000000000, -0.0062682100000000 ] - [ 0.0022921800000000, 0.0014850400000000, 0.0007383600000000 ] - [ -0.0004420500000000, 0.0001535000000000, 0.0007346400000000 ] - [ 0.0016989600000000, 0.0024444400000000, 0.0051646100000000 ] - [ 0.0004374800000000, 0.0007553700000000, -0.0000771900000000 ] - [ -0.0006792800000000, -0.0000359800000000, 0.0015671800000000 ] - [ -0.0001336700000000, -0.0000461600000000, 0.0011962900000000 ] - [ 0.0004493700000000, 0.0005178000000000, 0.0005239900000000 ] - [ -0.0006823700000000, 0.0019171600000000, -0.0008224200000000 ] - [ 0.0014338000000000, -0.0000028200000000, -0.0014448600000000 ] - [ 0.0010910900000000, 0.0011106500000000, 0.0014972700000000 ] - [ -0.0010788500000000, -0.0000346900000000, 0.0033455000000000 ] - [ -0.0008034200000000, -0.0007919300000000, -0.0007088100000000 ] - [ -0.0008789500000000, 0.0005828700000000, 0.0016178300000000 ] - [ -0.0008364400000000, -0.0007798700000000, 0.0044956900000000 ] - [ 0.0016123000000000, 0.0014267500000000, 0.0012177700000000 ] - [ 0.0205890800000000, -0.0140879300000000, -0.0823910500000000 ] - [ 0.0000737200000000, -0.0011601900000000, -0.0006239200000000 ] - [ -0.0005605300000000, -0.0000423500000000, 0.0021587700000000 ] - [ 0.0001839900000000, -0.0000874200000000, -0.0005607200000000 ] - [ -0.0000670200000000, -0.0001430900000000, -0.0014211300000000 ] - [ -0.0009208800000000, -0.0008579800000000, -0.0004073900000000 ] - [ 0.0004012900000000, 0.0003334700000000, 0.0006152200000000 ] - [ 0.0000979600000000, -0.0008092300000000, -0.0005861200000000 ] - [ 0.0359462700000000, -0.0204127900000000, -0.0083633500000000 ] - [ 0.0002716400000000, -0.0015419700000000, -0.0000390300000000 ] - [ -0.0136556700000000, 0.0121792200000000, 0.0719485200000000 ] - [ 0.0002308800000000, 0.0001123400000000, -0.0000527500000000 ] - [ 0.0000300600000000, 0.0003033100000000, -0.0005621000000000 ] - [ 0.0026329300000000, -0.0009659300000000, -0.0005290200000000 ] - [ -0.0000577500000000, 0.0000187100000000, 0.0004339700000000 ] - [ -0.0003390500000000, -0.0001439500000000, 0.0008737000000000 ] - [ -0.0006038500000000, 0.0009395200000000, 0.0001620500000000 ] - [ -0.0005136000000000, -0.0000955000000000, -0.0010150500000000 ] - [ 0.0004777300000000, 0.0007069700000000, -0.0007967000000000 ] - [ -0.0007841900000000, -0.0009153900000000, 0.0004373500000000 ] - [ 0.0004655400000000, 0.0002784000000000, 0.0000127800000000 ] - [ 0.0001825300000000, -0.0002979800000000, -0.0005812500000000 ] - [ -0.0006273900000000, -0.0010780800000000, -0.0005535600000000 ] - [ -0.0001122700000000, 0.0002181000000000, 0.0004849200000000 ] - [ -0.0005096300000000, 0.0002998600000000, -0.0021130600000000 ] - [ -0.0000812600000000, 0.0000225200000000, -0.0002105600000000 ] - [ 0.0004802900000000, -0.0004676700000000, -0.0003841200000000 ] - [ -0.0008243700000000, -0.0008634400000000, 0.0012855600000000 ] - [ 0.0000536700000000, -0.0000875800000000, -0.0018291900000000 ] - [ 0.0003686300000000, 0.0001315700000000, 0.0002057200000000 ] - [ 0.0000324100000000, 0.0002175900000000, 0.0005876700000000 ] - [ -0.0013255000000000, 0.0002440300000000, 0.0001554300000000 ] - [ -0.0004825800000000, 0.0002973600000000, 0.0002011900000000 ] - [ -0.0004310900000000, 0.0011450400000000, -0.0020685600000000 ] - [ 0.0001014100000000, -0.0002745400000000, -0.0005444400000000 ] - [ -0.0000042900000000, 0.0000792700000000, -0.0004291600000000 ] - [ 0.0003213400000000, -0.0003205300000000, 0.0002284200000000 ] - [ -0.0006912200000000, 0.0017000700000000, -0.0033798900000000 ] - [ -0.0308064700000000, 0.0069450500000000, 0.0070598500000000 ] - [ -0.0000766500000000, -0.0000016100000000, -0.0003615700000000 ] - [ 0.0008560800000000, 0.0002331500000000, -0.0011154300000000 ] - [ 0.0011871900000000, 0.0001887700000000, -0.0017034600000000 ] - [ -0.0002269100000000, -0.0001989900000000, -0.0010889100000000 ] - [ -0.0016905400000000, -0.0010637500000000, -0.0003403500000000 ] - [ 0.0005095600000000, 0.0009126600000000, 0.0003301700000000 ] - [ -0.0002980200000000, -0.0001451500000000, -0.0004461700000000 ] - [ -0.0060216500000000, 0.0108538000000000, 0.0144109200000000 ] - [ 0.0002769300000000, -0.0006382700000000, -0.0005575900000000 ] - [ -0.0002784900000000, 0.0001147400000000, 0.0000621300000000 ] - [ -0.0002287000000000, -0.0005472900000000, -0.0001091500000000 ] - [ 0.0003779800000000, -0.0005045000000000, -0.0008098100000000 ]