# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ac80acb-3799-47f5-9da2-651742db5bd2/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 SrMgNiH4 / P2_13 (198) / materials id 643293](https://mdr.nims.go.jp/datasets/f17e7940-f95d-4284-be29-81475e503f56) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.814300960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.814300960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.814300960000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.587009990000000, 0.912990010000000, 0.087009990000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.087009990000000, 0.587009990000000, 0.912990010000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.912990010000000, 0.087009990000000, 0.587009990000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.412990010000000, 0.412990010000000, 0.412990010000000 ] mass: 87.620000 - symbol: Mg # 5 coordinates: [ 0.904078640000000, 0.595921360000000, 0.404078640000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.404078640000000, 0.904078640000000, 0.595921360000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.595921360000000, 0.404078640000000, 0.904078640000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.095921360000000, 0.095921360000000, 0.095921360000000 ] mass: 24.305000 - symbol: Ni # 9 coordinates: [ 0.309588060000000, 0.190411940000000, 0.809588060000000 ] mass: 58.693400 - symbol: Ni # 10 coordinates: [ 0.809588060000000, 0.309588060000000, 0.190411940000000 ] mass: 58.693400 - symbol: Ni # 11 coordinates: [ 0.190411940000000, 0.809588060000000, 0.309588060000000 ] mass: 58.693400 - symbol: Ni # 12 coordinates: [ 0.690411940000000, 0.690411940000000, 0.690411940000000 ] mass: 58.693400 - symbol: H # 13 coordinates: [ 0.174828180000000, 0.325171820000000, 0.674828180000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.674828180000000, 0.174828180000000, 0.325171820000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.325171820000000, 0.674828180000000, 0.174828180000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.825171820000000, 0.825171820000000, 0.825171820000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.481542630000000, 0.670058480000000, 0.791145950000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.829941520000000, 0.208854050000000, 0.981542630000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.291145950000000, 0.018457370000000, 0.329941520000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.981542630000000, 0.829941520000000, 0.208854050000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.329941520000000, 0.291145950000000, 0.018457370000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.791145950000000, 0.481542630000000, 0.670058480000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.018457370000000, 0.329941520000000, 0.291145950000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.670058480000000, 0.791145950000000, 0.481542630000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.208854050000000, 0.981542630000000, 0.829941520000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.518457370000000, 0.170058480000000, 0.708854050000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.170058480000000, 0.708854050000000, 0.518457370000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.708854050000000, 0.518457370000000, 0.170058480000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.146750195782371, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146750195782371, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146750195782371 ] # c*unit_cell: lattice: - [ 6.814300960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.814300960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.814300960000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.587009990000000, 0.912990010000000, 0.087009990000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.087009990000000, 0.587009990000000, 0.912990010000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.912990010000000, 0.087009990000000, 0.587009990000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.412990010000000, 0.412990010000000, 0.412990010000000 ] mass: 87.620000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.904078640000000, 0.595921360000000, 0.404078640000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.404078640000000, 0.904078640000000, 0.595921360000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.595921360000000, 0.404078640000000, 0.904078640000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.095921360000000, 0.095921360000000, 0.095921360000000 ] mass: 24.305000 reduced_to: 8 - symbol: Ni # 9 coordinates: [ 0.309588060000000, 0.190411940000000, 0.809588060000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 10 coordinates: [ 0.809588060000000, 0.309588060000000, 0.190411940000000 ] mass: 58.693400 reduced_to: 10 - symbol: Ni # 11 coordinates: [ 0.190411940000000, 0.809588060000000, 0.309588060000000 ] mass: 58.693400 reduced_to: 11 - symbol: Ni # 12 coordinates: [ 0.690411940000000, 0.690411940000000, 0.690411940000000 ] mass: 58.693400 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.174828180000000, 0.325171820000000, 0.674828180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.674828180000000, 0.174828180000000, 0.325171820000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.325171820000000, 0.674828180000000, 0.174828180000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.825171820000000, 0.825171820000000, 0.825171820000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.481542630000000, 0.670058480000000, 0.791145950000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.829941520000000, 0.208854050000000, 0.981542630000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.291145950000000, 0.018457370000000, 0.329941520000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.981542630000000, 0.829941520000000, 0.208854050000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.329941520000000, 0.291145950000000, 0.018457370000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.791145950000000, 0.481542630000000, 0.670058480000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.018457370000000, 0.329941520000000, 0.291145950000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.670058480000000, 0.791145950000000, 0.481542630000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.208854050000000, 0.981542630000000, 0.829941520000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.518457370000000, 0.170058480000000, 0.708854050000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.170058480000000, 0.708854050000000, 0.518457370000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.708854050000000, 0.518457370000000, 0.170058480000000 ] mass: 1.007940 reduced_to: 28supercell: lattice: - [ 6.814300960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.814300960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.814300960000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.587009990000000, 0.912990010000000, 0.087009990000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.087009990000000, 0.587009990000000, 0.912990010000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.912990010000000, 0.087009990000000, 0.587009990000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.412990010000000, 0.412990010000000, 0.412990010000000 ] mass: 87.620000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.904078640000000, 0.595921360000000, 0.404078640000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.404078640000000, 0.904078640000000, 0.595921360000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.595921360000000, 0.404078640000000, 0.904078640000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.095921360000000, 0.095921360000000, 0.095921360000000 ] mass: 24.305000 reduced_to: 8 - symbol: Ni # 9 coordinates: [ 0.309588060000000, 0.190411940000000, 0.809588060000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 10 coordinates: [ 0.809588060000000, 0.309588060000000, 0.190411940000000 ] mass: 58.693400 reduced_to: 10 - symbol: Ni # 11 coordinates: [ 0.190411940000000, 0.809588060000000, 0.309588060000000 ] mass: 58.693400 reduced_to: 11 - symbol: Ni # 12 coordinates: [ 0.690411940000000, 0.690411940000000, 0.690411940000000 ] mass: 58.693400 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.174828180000000, 0.325171820000000, 0.674828180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.674828180000000, 0.174828180000000, 0.325171820000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.325171820000000, 0.674828180000000, 0.174828180000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.825171820000000, 0.825171820000000, 0.825171820000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.481542630000000, 0.670058480000000, 0.791145950000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.829941520000000, 0.208854050000000, 0.981542630000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.291145950000000, 0.018457370000000, 0.329941520000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.981542630000000, 0.829941520000000, 0.208854050000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.329941520000000, 0.291145950000000, 0.018457370000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.791145950000000, 0.481542630000000, 0.670058480000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.018457370000000, 0.329941520000000, 0.291145950000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.670058480000000, 0.791145950000000, 0.481542630000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.208854050000000, 0.981542630000000, 0.829941520000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.518457370000000, 0.170058480000000, 0.708854050000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.170058480000000, 0.708854050000000, 0.518457370000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.708854050000000, 0.518457370000000, 0.170058480000000 ] mass: 1.007940 reduced_to: 28born_effective_charge:- # 1 (Sr) - [ 2.287780630000000, 0.032032040000000, 0.010978860000000 ] - [ -0.010978860000000, 2.287780630000000, 0.032032040000000 ] - [ -0.032032030000000, -0.010978860000000, 2.287780630000000 ]- # 2 (Sr) - [ 2.287780630000000, -0.032032040000000, -0.010978860000000 ] - [ 0.010978860000000, 2.287780630000000, 0.032032040000000 ] - [ 0.032032030000000, -0.010978860000000, 2.287780630000000 ]- # 3 (Sr) - [ 2.287780630000000, 0.032032040000000, -0.010978860000000 ] - [ -0.010978860000000, 2.287780630000000, -0.032032040000000 ] - [ 0.032032030000000, 0.010978860000000, 2.287780630000000 ]- # 4 (Sr) - [ 2.287780630000000, -0.032032040000000, 0.010978860000000 ] - [ 0.010978860000000, 2.287780630000000, -0.032032040000000 ] - [ -0.032032030000000, 0.010978860000000, 2.287780630000000 ]- # 5 (Mg) - [ 1.832656030000000, 0.175910000000000, -0.347328690000000 ] - [ 0.347328690000000, 1.832656030000000, 0.175910000000000 ] - [ -0.175910000000000, 0.347328690000000, 1.832656030000000 ]- # 6 (Mg) - [ 1.832656030000000, -0.175910000000000, 0.347328690000000 ] - [ -0.347328690000000, 1.832656030000000, 0.175910000000000 ] - [ 0.175910000000000, 0.347328690000000, 1.832656030000000 ]- # 7 (Mg) - [ 1.832656030000000, 0.175910000000000, 0.347328690000000 ] - [ 0.347328690000000, 1.832656030000000, -0.175910000000000 ] - [ 0.175910000000000, -0.347328690000000, 1.832656030000000 ]- # 8 (Mg) - [ 1.832656030000000, -0.175910000000000, -0.347328690000000 ] - [ -0.347328690000000, 1.832656030000000, -0.175910000000000 ] - [ -0.175910000000000, -0.347328690000000, 1.832656030000000 ]- # 9 (Ni) - [ -1.702519600000000, -0.070938590000000, 0.001139370000000 ] - [ -0.001139370000000, -1.702519600000000, -0.070938590000000 ] - [ 0.070938590000000, -0.001139370000000, -1.702519600000000 ]- # 10 (Ni) - [ -1.702519600000000, 0.070938590000000, -0.001139370000000 ] - [ 0.001139370000000, -1.702519600000000, -0.070938590000000 ] - [ -0.070938590000000, -0.001139370000000, -1.702519600000000 ]- # 11 (Ni) - [ -1.702519600000000, -0.070938590000000, -0.001139370000000 ] - [ -0.001139370000000, -1.702519600000000, 0.070938590000000 ] - [ -0.070938590000000, 0.001139370000000, -1.702519600000000 ]- # 12 (Ni) - [ -1.702519600000000, 0.070938590000000, 0.001139370000000 ] - [ 0.001139370000000, -1.702519600000000, 0.070938590000000 ] - [ 0.070938590000000, 0.001139370000000, -1.702519600000000 ]- # 13 (H) - [ -0.730917330000000, 0.133370940000000, -0.158161740000000 ] - [ 0.158161740000000, -0.730917330000000, 0.133370940000000 ] - [ -0.133370940000000, 0.158161740000000, -0.730917330000000 ]- # 14 (H) - [ -0.730917330000000, -0.133370940000000, 0.158161740000000 ] - [ -0.158161740000000, -0.730917330000000, 0.133370940000000 ] - [ 0.133370940000000, 0.158161740000000, -0.730917330000000 ]- # 15 (H) - [ -0.730917330000000, 0.133370940000000, 0.158161740000000 ] - [ 0.158161740000000, -0.730917330000000, -0.133370940000000 ] - [ 0.133370940000000, -0.158161740000000, -0.730917330000000 ]- # 16 (H) - [ -0.730917330000000, -0.133370940000000, -0.158161740000000 ] - [ -0.158161740000000, -0.730917330000000, -0.133370940000000 ] - [ -0.133370940000000, -0.158161740000000, -0.730917330000000 ]- # 17 (H) - [ -0.678664810000000, -0.004143560000000, 0.185402860000000 ] - [ 0.010319730000000, -0.519623770000000, 0.021967990000000 ] - [ 0.136154650000000, 0.004725160000000, -0.488711140000000 ]- # 18 (H) - [ -0.519623770000000, 0.021967990000000, -0.010319730000000 ] - [ 0.004725160000000, -0.488711140000000, -0.136154650000000 ] - [ 0.004143560000000, -0.185402860000000, -0.678664810000000 ]- # 19 (H) - [ -0.488711140000000, -0.136154650000000, -0.004725160000000 ] - [ -0.185402860000000, -0.678664810000000, -0.004143560000000 ] - [ -0.021967990000000, 0.010319730000000, -0.519623770000000 ]- # 20 (H) - [ -0.678664810000000, 0.004143560000000, -0.185402860000000 ] - [ -0.010319730000000, -0.519623770000000, 0.021967990000000 ] - [ -0.136154650000000, 0.004725160000000, -0.488711140000000 ]- # 21 (H) - [ -0.519623770000000, -0.021967990000000, 0.010319730000000 ] - [ -0.004725160000000, -0.488711140000000, -0.136154650000000 ] - [ -0.004143560000000, -0.185402860000000, -0.678664810000000 ]- # 22 (H) - [ -0.488711140000000, 0.136154650000000, 0.004725160000000 ] - [ 0.185402860000000, -0.678664810000000, -0.004143560000000 ] - [ 0.021967990000000, 0.010319730000000, -0.519623770000000 ]- # 23 (H) - [ -0.678664810000000, -0.004143560000000, -0.185402860000000 ] - [ 0.010319730000000, -0.519623770000000, -0.021967990000000 ] - [ -0.136154650000000, -0.004725160000000, -0.488711140000000 ]- # 24 (H) - [ -0.519623770000000, 0.021967990000000, 0.010319730000000 ] - [ 0.004725160000000, -0.488711140000000, 0.136154650000000 ] - [ -0.004143560000000, 0.185402860000000, -0.678664810000000 ]- # 25 (H) - [ -0.488711140000000, -0.136154650000000, 0.004725160000000 ] - [ -0.185402860000000, -0.678664810000000, 0.004143560000000 ] - [ 0.021967990000000, -0.010319730000000, -0.519623770000000 ]- # 26 (H) - [ -0.678664810000000, 0.004143560000000, 0.185402860000000 ] - [ -0.010319730000000, -0.519623770000000, -0.021967990000000 ] - [ 0.136154650000000, -0.004725160000000, -0.488711140000000 ]- # 27 (H) - [ -0.519623770000000, -0.021967990000000, -0.010319730000000 ] - [ -0.004725160000000, -0.488711140000000, 0.136154650000000 ] - [ 0.004143560000000, 0.185402860000000, -0.678664810000000 ]- # 28 (H) - [ -0.488711140000000, 0.136154650000000, -0.004725160000000 ] - [ 0.185402860000000, -0.678664810000000, 0.004143560000000 ] - [ -0.021967990000000, -0.010319730000000, -0.519623770000000 ]dielectric_constant: - [ 7.335177370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.335177370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.335177370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0429419500000000, -0.0108247200000000, 0.0108432400000000 ] - [ 0.0070147800000000, 0.0002209700000000, -0.0007502400000000 ] - [ 0.0036382100000000, 0.0013309100000000, 0.0002559400000000 ] - [ -0.0017064800000000, -0.0007298700000000, -0.0013239300000000 ] - [ 0.0039049700000000, -0.0020425100000000, 0.0025691400000000 ] - [ -0.0017112300000000, 0.0012590400000000, 0.0008268800000000 ] - [ -0.0044698800000000, 0.0004959300000000, -0.0002814600000000 ] - [ 0.0145665300000000, -0.0004846700000000, -0.0003387500000000 ] - [ 0.0009378000000000, 0.0010037000000000, -0.0000342500000000 ] - [ 0.0019442100000000, 0.0011050800000000, 0.0012426300000000 ] - [ 0.0045585000000000, 0.0000416700000000, -0.0013867500000000 ] - [ 0.0011715000000000, -0.0010320700000000, -0.0010116800000000 ] - [ 0.0003715400000000, -0.0003950200000000, 0.0002820800000000 ] - [ 0.0015721700000000, 0.0023708000000000, 0.0004979800000000 ] - [ 0.0045254200000000, 0.0044427700000000, -0.0019135200000000 ] - [ 0.0046435000000000, -0.0010272700000000, -0.0046387200000000 ] - [ 0.0016753300000000, 0.0005594500000000, 0.0000180200000000 ] - [ 0.0005559700000000, 0.0004257700000000, -0.0005982300000000 ] - [ 0.0004608500000000, 0.0004204800000000, -0.0004155600000000 ] - [ -0.0017505300000000, 0.0003142900000000, -0.0016296500000000 ] - [ -0.0002911300000000, 0.0011821700000000, 0.0001930200000000 ] - [ 0.0002503300000000, -0.0003705100000000, -0.0002040900000000 ] - [ 0.0001369900000000, 0.0004188900000000, -0.0000649900000000 ] - [ 0.0008266700000000, 0.0001786300000000, -0.0009194300000000 ] - [ -0.0012707000000000, 0.0000569700000000, -0.0007947000000000 ] - [ 0.0010800700000000, 0.0001769800000000, -0.0004019100000000 ] - [ -0.0003180900000000, 0.0000002700000000, 0.0000885700000000 ] - [ 0.0006246400000000, 0.0009019000000000, -0.0001096100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0434718600000000, 0.0105860300000000, -0.0105773400000000 ] - [ -0.0066990500000000, 0.0000440500000000, 0.0004016700000000 ] - [ -0.0039599300000000, -0.0010110100000000, 0.0000773400000000 ] - [ 0.0013979000000000, 0.0004304100000000, 0.0010164100000000 ] - [ -0.0033870500000000, 0.0015151000000000, -0.0019966000000000 ] - [ 0.0022718000000000, -0.0007419500000000, -0.0013657100000000 ] - [ 0.0039411800000000, 0.0000274800000000, 0.0007940400000000 ] - [ -0.0151036400000000, 0.0000735000000000, -0.0001763800000000 ] - [ -0.0016860300000000, -0.0002450600000000, -0.0007187400000000 ] - [ -0.0025921900000000, -0.0017461100000000, -0.0005214200000000 ] - [ -0.0040377700000000, -0.0007777900000000, 0.0007154900000000 ] - [ -0.0004561100000000, 0.0017267000000000, 0.0016875300000000 ] - [ -0.0000318100000000, 0.0000525900000000, 0.0000620600000000 ] - [ -0.0012434900000000, -0.0020258200000000, -0.0008540600000000 ] - [ -0.0050353400000000, -0.0042758900000000, 0.0023491400000000 ] - [ -0.0048836900000000, 0.0006272900000000, 0.0041341100000000 ] - [ -0.0022668500000000, -0.0006184900000000, -0.0001359100000000 ] - [ -0.0004488300000000, -0.0002572100000000, -0.0000080800000000 ] - [ -0.0006682500000000, 0.0001867400000000, 0.0005499000000000 ] - [ 0.0012497600000000, -0.0002669300000000, 0.0017745200000000 ] - [ 0.0003429400000000, -0.0013138200000000, 0.0004076600000000 ] - [ -0.0003752800000000, -0.0002202000000000, 0.0001459600000000 ] - [ 0.0004476800000000, -0.0003583200000000, -0.0000543400000000 ] - [ -0.0008883000000000, -0.0003050700000000, 0.0003339000000000 ] - [ 0.0013835900000000, -0.0006643900000000, 0.0008741300000000 ] - [ -0.0004989300000000, -0.0002413800000000, 0.0005236200000000 ] - [ 0.0002525800000000, 0.0001204900000000, 0.0005090900000000 ] - [ -0.0004967400000000, -0.0003209900000000, 0.0000520100000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037983600000000, -0.0024362700000000, 0.0019217200000000 ] - [ -0.0018487400000000, -0.0003719900000000, -0.0004422800000000 ] - [ -0.0043630800000000, 0.0002337300000000, 0.0011487900000000 ] - [ 0.0146422800000000, 0.0008784900000000, -0.0003930700000000 ] - [ -0.0639575200000000, -0.0119094700000000, 0.0114822900000000 ] - [ 0.0065190800000000, 0.0008106600000000, 0.0003860300000000 ] - [ 0.0027341300000000, 0.0020383200000000, 0.0007923500000000 ] - [ -0.0020018300000000, 0.0003847100000000, -0.0020355400000000 ] - [ -0.0003813700000000, -0.0002874700000000, 0.0000709000000000 ] - [ 0.0024073500000000, 0.0043334900000000, 0.0024582600000000 ] - [ 0.0151236700000000, 0.0079257800000000, -0.0070333400000000 ] - [ 0.0081919700000000, -0.0022416300000000, -0.0104730200000000 ] - [ -0.0006466300000000, 0.0010979000000000, -0.0009705900000000 ] - [ 0.0002987600000000, -0.0001828000000000, 0.0002957300000000 ] - [ -0.0011499100000000, 0.0007107700000000, 0.0013457500000000 ] - [ 0.0003822400000000, 0.0001273400000000, 0.0006408000000000 ] - [ -0.0001490500000000, 0.0000844000000000, -0.0000278900000000 ] - [ 0.0006273000000000, -0.0003662300000000, 0.0000878400000000 ] - [ -0.0002242000000000, 0.0008387500000000, 0.0006794600000000 ] - [ 0.0023837900000000, 0.0011044700000000, 0.0001817200000000 ] - [ -0.0003212000000000, -0.0000553100000000, 0.0002802400000000 ] - [ 0.0019577300000000, -0.0004077300000000, -0.0025641300000000 ] - [ 0.0029289300000000, -0.0029842300000000, -0.0000889100000000 ] - [ 0.0033878000000000, -0.0024677600000000, -0.0020983800000000 ] - [ -0.0001124600000000, -0.0005391900000000, -0.0001304700000000 ] - [ -0.0003152700000000, -0.0000146800000000, 0.0000506100000000 ] - [ 0.0067377700000000, 0.0028574500000000, 0.0018031100000000 ] - [ 0.0033500900000000, 0.0008384600000000, 0.0026320300000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0034937200000000, 0.0021295400000000, -0.0016278100000000 ] - [ 0.0021422700000000, 0.0007018800000000, 0.0001221900000000 ] - [ 0.0040521500000000, 0.0000760000000000, -0.0008464200000000 ] - [ -0.0150169500000000, -0.0013072000000000, 0.0000876200000000 ] - [ 0.0642368600000000, 0.0107132500000000, -0.0111338600000000 ] - [ -0.0060098400000000, -0.0002924600000000, -0.0009177900000000 ] - [ -0.0032652500000000, -0.0015139200000000, -0.0003053400000000 ] - [ 0.0014995900000000, -0.0009228600000000, 0.0015209800000000 ] - [ -0.0003461400000000, 0.0010099700000000, -0.0008066000000000 ] - [ -0.0031301400000000, -0.0050774800000000, -0.0017138400000000 ] - [ -0.0139165000000000, -0.0082643400000000, 0.0060964700000000 ] - [ -0.0075729300000000, 0.0030626600000000, 0.0114754300000000 ] - [ 0.0009826300000000, -0.0014261200000000, 0.0013008400000000 ] - [ 0.0000373700000000, 0.0005326100000000, -0.0006361900000000 ] - [ 0.0007942600000000, -0.0003711300000000, -0.0009902200000000 ] - [ -0.0007288500000000, -0.0004656800000000, -0.0009822300000000 ] - [ -0.0004641800000000, -0.0001484400000000, -0.0000863500000000 ] - [ -0.0005690500000000, 0.0004861000000000, -0.0006808500000000 ] - [ 0.0001091300000000, -0.0002189900000000, -0.0006073400000000 ] - [ -0.0030141700000000, -0.0010444700000000, -0.0000530800000000 ] - [ 0.0003800900000000, -0.0000602600000000, 0.0003182200000000 ] - [ -0.0020705100000000, -0.0002010600000000, 0.0025354800000000 ] - [ -0.0023249000000000, 0.0030143000000000, -0.0000380200000000 ] - [ -0.0036416100000000, 0.0025430100000000, 0.0015904500000000 ] - [ 0.0002224100000000, -0.0000591400000000, 0.0001930400000000 ] - [ 0.0009035600000000, -0.0000476200000000, 0.0000647200000000 ] - [ -0.0064538800000000, -0.0025626300000000, -0.0010365800000000 ] - [ -0.0033417100000000, -0.0002855100000000, -0.0028429300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015007300000000, -0.0004859700000000, -0.0004712900000000 ] - [ 0.0023784600000000, -0.0008510400000000, -0.0015335300000000 ] - [ 0.0040170700000000, 0.0014881200000000, 0.0015460600000000 ] - [ 0.0006737700000000, 0.0007242000000000, -0.0005453800000000 ] - [ 0.0002525700000000, -0.0007091600000000, 0.0009331000000000 ] - [ 0.0030519900000000, -0.0062942400000000, -0.0029283200000000 ] - [ 0.0145331000000000, 0.0114222600000000, 0.0050451100000000 ] - [ 0.0075226400000000, 0.0017513900000000, -0.0081974400000000 ] - [ -0.1389023000000000, -0.0087732400000000, 0.0098243000000000 ] - [ 0.0044972400000000, -0.0006989500000000, 0.0011028800000000 ] - [ -0.0003362400000000, 0.0008276200000000, -0.0006894700000000 ] - [ 0.0019256700000000, 0.0010918600000000, -0.0008151300000000 ] - [ 0.0231297700000000, -0.0215457400000000, 0.0214089200000000 ] - [ 0.0006866600000000, -0.0000115300000000, -0.0001630500000000 ] - [ -0.0004641500000000, 0.0001522300000000, 0.0002561400000000 ] - [ 0.0007473200000000, 0.0001755400000000, 0.0000483800000000 ] - [ -0.0000982900000000, 0.0000663800000000, -0.0000834500000000 ] - [ 0.0037391000000000, -0.0004484500000000, -0.0008484600000000 ] - [ -0.0006363600000000, 0.0003768400000000, -0.0002267600000000 ] - [ -0.0001842800000000, 0.0000192600000000, -0.0000361000000000 ] - [ 0.0013644000000000, 0.0021017100000000, 0.0050693800000000 ] - [ 0.0006690300000000, -0.0006443400000000, -0.0000309700000000 ] - [ 0.0009444600000000, -0.0000126400000000, 0.0000292900000000 ] - [ -0.0000130800000000, 0.0002209900000000, -0.0003556900000000 ] - [ 0.0134316600000000, 0.0243509400000000, -0.0019928200000000 ] - [ 0.0553240300000000, -0.0047607100000000, -0.0258660900000000 ] - [ 0.0000691400000000, 0.0005583700000000, 0.0000040600000000 ] - [ 0.0001758900000000, -0.0000917200000000, -0.0004836700000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011135800000000, 0.0001643400000000, 0.0007934400000000 ] - [ -0.0021349200000000, 0.0012864300000000, 0.0012086300000000 ] - [ -0.0046033100000000, -0.0011987600000000, -0.0012822200000000 ] - [ -0.0009766900000000, -0.0010621500000000, 0.0002451600000000 ] - [ 0.0002851200000000, 0.0001887200000000, -0.0003783600000000 ] - [ -0.0025074900000000, 0.0068299700000000, 0.0023657400000000 ] - [ -0.0145184300000000, -0.0105303700000000, -0.0043786600000000 ] - [ -0.0082393200000000, -0.0024354600000000, 0.0079921700000000 ] - [ 0.1355901900000000, 0.0093667400000000, -0.0083355500000000 ] - [ -0.0051657500000000, -0.0000012500000000, -0.0004156500000000 ] - [ 0.0010630500000000, -0.0015121500000000, 0.0000009000000000 ] - [ -0.0012410800000000, -0.0004102300000000, 0.0015286000000000 ] - [ -0.0232025000000000, 0.0220624600000000, -0.0218981700000000 ] - [ -0.0003380600000000, 0.0003569800000000, -0.0001918100000000 ] - [ 0.0001302600000000, 0.0001901900000000, 0.0000847500000000 ] - [ -0.0010933200000000, -0.0005308000000000, -0.0003846000000000 ] - [ -0.0005315700000000, -0.0001326300000000, -0.0000260800000000 ] - [ -0.0036399500000000, 0.0005690800000000, 0.0002661600000000 ] - [ 0.0005312700000000, 0.0002379500000000, 0.0002990900000000 ] - [ -0.0004113100000000, 0.0000435200000000, 0.0001587400000000 ] - [ -0.0014233200000000, -0.0023277200000000, -0.0046631900000000 ] - [ -0.0007758900000000, 0.0000721500000000, -0.0000390300000000 ] - [ -0.0003343500000000, 0.0000845300000000, -0.0001375400000000 ] - [ -0.0000515900000000, -0.0003433300000000, -0.0002490500000000 ] - [ -0.0133031100000000, -0.0255791800000000, 0.0021777700000000 ] - [ -0.0518147700000000, 0.0043483800000000, 0.0242483500000000 ] - [ -0.0001285700000000, -0.0004379500000000, 0.0005917700000000 ] - [ -0.0000509800000000, 0.0007005300000000, 0.0004186600000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003644000000000, -0.0002725500000000, 0.0003851200000000 ] - [ 0.0015656500000000, -0.0019785000000000, -0.0009929000000000 ] - [ 0.0045309100000000, 0.0044497700000000, 0.0023199600000000 ] - [ 0.0046435000000000, 0.0005362200000000, -0.0045796100000000 ] - [ -0.0005413600000000, 0.0008647600000000, -0.0009763400000000 ] - [ 0.0004061400000000, 0.0014333800000000, 0.0000201400000000 ] - [ -0.0012330400000000, -0.0005431000000000, -0.0000982100000000 ] - [ 0.0002876900000000, 0.0001998800000000, -0.0008069300000000 ] - [ 0.0229458200000000, -0.0216600500000000, 0.0217924400000000 ] - [ 0.0001412400000000, -0.0002828600000000, 0.0007165200000000 ] - [ 0.0000734200000000, -0.0005816800000000, -0.0005566700000000 ] - [ 0.0012837300000000, 0.0003833300000000, 0.0003904800000000 ] - [ -0.0421973000000000, 0.0204170100000000, -0.0202218600000000 ] - [ 0.0003972200000000, 0.0001031800000000, -0.0001025000000000 ] - [ -0.0002563900000000, 0.0002327800000000, 0.0001027300000000 ] - [ -0.0000693700000000, -0.0001048600000000, -0.0002320800000000 ] - [ -0.0000158200000000, -0.0000345100000000, -0.0001264500000000 ] - [ 0.0001926900000000, 0.0001525200000000, -0.0001796200000000 ] - [ -0.0000141700000000, 0.0001027800000000, 0.0001310900000000 ] - [ -0.0002297600000000, -0.0000482000000000, 0.0000323700000000 ] - [ 0.0006423800000000, -0.0010609000000000, 0.0017021900000000 ] - [ 0.0008965000000000, -0.0009673600000000, -0.0002155800000000 ] - [ 0.0006777500000000, 0.0001452800000000, 0.0005274500000000 ] - [ 0.0002620000000000, -0.0000272200000000, -0.0002652300000000 ] - [ 0.0007407300000000, 0.0003083800000000, 0.0004212000000000 ] - [ 0.0041959700000000, -0.0019504200000000, 0.0005677500000000 ] - [ -0.0000680100000000, -0.0002149700000000, 0.0004681500000000 ] - [ 0.0003774800000000, 0.0003979000000000, -0.0002236100000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000406400000000, -0.0000631100000000, -0.0000619300000000 ] - [ -0.0012521300000000, 0.0022940000000000, 0.0006592100000000 ] - [ -0.0050340900000000, -0.0043299400000000, -0.0020782900000000 ] - [ -0.0048874900000000, -0.0008077400000000, 0.0041356900000000 ] - [ 0.0010804700000000, -0.0013818500000000, 0.0015454100000000 ] - [ 0.0001310800000000, -0.0009259300000000, -0.0005766300000000 ] - [ 0.0007174600000000, 0.0010885300000000, 0.0006008800000000 ] - [ -0.0008191800000000, -0.0007434800000000, 0.0002951700000000 ] - [ -0.0233771300000000, 0.0216426600000000, -0.0218113300000000 ] - [ -0.0008780200000000, -0.0004487800000000, 0.0000146100000000 ] - [ 0.0006670500000000, -0.0001516800000000, -0.0001851700000000 ] - [ -0.0005636600000000, 0.0003509100000000, 0.0003466600000000 ] - [ 0.0423911100000000, -0.0198312300000000, 0.0200296100000000 ] - [ -0.0000634300000000, 0.0002335700000000, -0.0002322100000000 ] - [ -0.0000815400000000, 0.0001042600000000, 0.0002344700000000 ] - [ -0.0002693000000000, -0.0002357400000000, -0.0001028900000000 ] - [ -0.0005939400000000, -0.0000286200000000, 0.0000138700000000 ] - [ -0.0001314600000000, -0.0000417400000000, -0.0004208800000000 ] - [ -0.0001001300000000, 0.0005046000000000, -0.0000617500000000 ] - [ -0.0003758200000000, 0.0001145900000000, 0.0000824300000000 ] - [ -0.0005920600000000, 0.0009541300000000, -0.0010940500000000 ] - [ -0.0010319400000000, 0.0003771000000000, 0.0001540500000000 ] - [ -0.0000735600000000, -0.0000823100000000, -0.0006412200000000 ] - [ -0.0003321900000000, -0.0000921000000000, -0.0003378000000000 ] - [ -0.0006394900000000, -0.0009054700000000, -0.0003630500000000 ] - [ -0.0035867400000000, 0.0018692900000000, -0.0004450600000000 ] - [ 0.0000021500000000, 0.0003268200000000, 0.0001409200000000 ] - [ -0.0002653800000000, 0.0002092600000000, 0.0001592900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021100300000000, 0.0001292500000000, 0.0000312100000000 ] - [ -0.0013641400000000, -0.0004654400000000, 0.0004570000000000 ] - [ -0.0003059600000000, 0.0003685700000000, 0.0000862900000000 ] - [ 0.0006133500000000, -0.0002550600000000, -0.0005094500000000 ] - [ 0.0004486500000000, -0.0006417200000000, -0.0002693700000000 ] - [ 0.0029455300000000, -0.0015925900000000, 0.0002948700000000 ] - [ 0.0023413200000000, -0.0011635600000000, 0.0001482600000000 ] - [ -0.0008548700000000, -0.0002954100000000, -0.0000212400000000 ] - [ -0.0001252200000000, 0.0009153400000000, -0.0004296600000000 ] - [ -0.0002444000000000, -0.0004094800000000, -0.0000356900000000 ] - [ 0.0010035400000000, -0.0000716800000000, -0.0007210600000000 ] - [ 0.0553172200000000, 0.0054004000000000, -0.0254547900000000 ] - [ 0.0004596900000000, -0.0002956600000000, 0.0003756000000000 ] - [ 0.0002453700000000, 0.0002119600000000, -0.0000798400000000 ] - [ 0.0001992600000000, 0.0000103300000000, -0.0004964700000000 ] - [ 0.0037088600000000, 0.0012287900000000, -0.0007771100000000 ] - [ -0.0747047200000000, -0.0016558000000000, 0.0285575900000000 ] - [ 0.0000931100000000, 0.0001869200000000, -0.0002997300000000 ] - [ 0.0001236600000000, 0.0003014000000000, 0.0001031900000000 ] - [ -0.0001038700000000, -0.0000980300000000, 0.0001413400000000 ] - [ 0.0000827200000000, -0.0001305800000000, 0.0001655000000000 ] - [ 0.0033820000000000, -0.0008267500000000, -0.0016753800000000 ] - [ 0.0004024300000000, 0.0000309000000000, -0.0000408800000000 ] - [ 0.0020783300000000, -0.0000867600000000, -0.0008221300000000 ] - [ 0.0006792300000000, -0.0010075000000000, -0.0000785400000000 ] - [ 0.0003324400000000, 0.0000897600000000, 0.0001213200000000 ] - [ 0.0008864100000000, -0.0000418800000000, 0.0010085000000000 ] - [ 0.0002500400000000, 0.0001642700000000, 0.0002206700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018316100000000, -0.0004587500000000, 0.0002710500000000 ] - [ 0.0016468200000000, 0.0007868800000000, -0.0007652900000000 ] - [ 0.0000097100000000, -0.0000459300000000, 0.0002389600000000 ] - [ -0.0009664300000000, -0.0000425700000000, 0.0002120200000000 ] - [ 0.0001238600000000, 0.0001332800000000, 0.0007773400000000 ] - [ -0.0024682200000000, 0.0020947300000000, -0.0008167900000000 ] - [ -0.0029205200000000, 0.0016640500000000, 0.0003554900000000 ] - [ 0.0003697400000000, -0.0002521500000000, -0.0005055600000000 ] - [ -0.0005822100000000, -0.0001921200000000, -0.0002977600000000 ] - [ -0.0004737200000000, -0.0003092300000000, 0.0007609000000000 ] - [ -0.0002771400000000, -0.0006622800000000, -0.0000072900000000 ] - [ -0.0518184700000000, -0.0043381300000000, 0.0245054600000000 ] - [ -0.0001219200000000, -0.0000518200000000, -0.0000303500000000 ] - [ 0.0000963000000000, 0.0001329800000000, -0.0002662900000000 ] - [ -0.0005472500000000, 0.0003334800000000, 0.0008429200000000 ] - [ -0.0040663000000000, -0.0015628500000000, 0.0004415100000000 ] - [ 0.0715447800000000, 0.0012796200000000, -0.0269654000000000 ] - [ -0.0000353500000000, -0.0000641900000000, -0.0002907300000000 ] - [ -0.0002455400000000, 0.0002934400000000, -0.0000349000000000 ] - [ -0.0004998200000000, 0.0001649500000000, -0.0000268600000000 ] - [ -0.0000251600000000, 0.0000085000000000, 0.0004308100000000 ] - [ -0.0035079500000000, 0.0002145200000000, 0.0016024600000000 ] - [ 0.0001830300000000, 0.0000311700000000, -0.0000805200000000 ] - [ -0.0021643800000000, -0.0000303100000000, 0.0002197000000000 ] - [ -0.0005681500000000, 0.0004340800000000, 0.0001457900000000 ] - [ 0.0002578300000000, -0.0001541500000000, 0.0000000700000000 ] - [ -0.0009755700000000, 0.0001635400000000, -0.0004319400000000 ] - [ -0.0001363800000000, 0.0004292800000000, -0.0002848200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007526500000000, 0.0003588300000000, 0.0006658500000000 ] - [ -0.0001186900000000, 0.0010183600000000, -0.0000805600000000 ] - [ 0.0002339900000000, -0.0001265600000000, -0.0000155700000000 ] - [ -0.0003730900000000, -0.0004824600000000, -0.0009920300000000 ] - [ 0.0003832200000000, 0.0003437000000000, -0.0003718100000000 ] - [ -0.0008514100000000, 0.0038758500000000, -0.0031023200000000 ] - [ -0.0031861700000000, 0.0066868000000000, -0.0021936300000000 ] - [ -0.0002719400000000, -0.0006158400000000, -0.0004316300000000 ] - [ -0.0002737300000000, 0.0040604000000000, -0.0001099500000000 ] - [ -0.0003591100000000, -0.0003494600000000, 0.0008293700000000 ] - [ 0.0003174900000000, -0.0002679100000000, -0.0003627600000000 ] - [ 0.0047122300000000, 0.0016950600000000, -0.0016069900000000 ] - [ 0.0001593800000000, -0.0000068500000000, 0.0000686300000000 ] - [ 0.0002482500000000, 0.0004647400000000, 0.0000239800000000 ] - [ -0.0000551600000000, 0.0001324500000000, -0.0000172600000000 ] - [ 0.0017397800000000, 0.0004446100000000, 0.0002246100000000 ] - [ -0.0016018300000000, -0.0201099100000000, 0.0088651700000000 ] - [ -0.0000089100000000, 0.0002656900000000, -0.0003734000000000 ] - [ -0.0000588800000000, 0.0003675200000000, -0.0000083300000000 ] - [ -0.0001720200000000, 0.0001156900000000, 0.0000944100000000 ] - [ 0.0001260400000000, 0.0000399400000000, 0.0000568900000000 ] - [ -0.0024086100000000, 0.0018247100000000, 0.0007613300000000 ] - [ 0.0003038100000000, 0.0000585700000000, -0.0000363100000000 ] - [ 0.0007609700000000, 0.0002965300000000, -0.0019440300000000 ] - [ -0.0002085600000000, 0.0006304100000000, 0.0000591900000000 ] - [ 0.0001877600000000, -0.0010959100000000, -0.0000690200000000 ] - [ -0.0000579800000000, 0.0000156900000000, 0.0001938400000000 ] - [ 0.0000805300000000, 0.0003593700000000, -0.0001276600000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004331900000000, -0.0006529600000000, -0.0003014600000000 ] - [ 0.0004662800000000, -0.0006905600000000, -0.0002429900000000 ] - [ -0.0005393400000000, 0.0004375200000000, 0.0003373800000000 ] - [ 0.0000401300000000, 0.0001611300000000, 0.0006804900000000 ] - [ 0.0001526900000000, -0.0008417400000000, 0.0009163600000000 ] - [ 0.0012868700000000, -0.0031707700000000, 0.0023774600000000 ] - [ 0.0028182500000000, -0.0065131800000000, 0.0028864400000000 ] - [ -0.0002213900000000, 0.0000748900000000, -0.0001031000000000 ] - [ -0.0004753400000000, -0.0033258400000000, -0.0006322900000000 ] - [ -0.0003802000000000, -0.0003835700000000, -0.0000708600000000 ] - [ 0.0004162300000000, -0.0004709400000000, -0.0003703200000000 ] - [ -0.0043865400000000, -0.0010923200000000, 0.0025697100000000 ] - [ 0.0001697700000000, -0.0003340100000000, 0.0002665900000000 ] - [ 0.0000893500000000, -0.0001242600000000, -0.0003629200000000 ] - [ -0.0002870500000000, 0.0002072700000000, 0.0003553600000000 ] - [ -0.0020839300000000, -0.0007932500000000, -0.0005643000000000 ] - [ 0.0013279000000000, 0.0203248500000000, -0.0092557700000000 ] - [ 0.0000715100000000, -0.0001490800000000, -0.0002273100000000 ] - [ -0.0000596000000000, 0.0002318200000000, 0.0000724600000000 ] - [ -0.0004294800000000, -0.0000519500000000, 0.0000232400000000 ] - [ -0.0000666400000000, -0.0001650100000000, 0.0005541000000000 ] - [ 0.0023037800000000, -0.0024106200000000, -0.0008336800000000 ] - [ 0.0002953400000000, 0.0000052200000000, -0.0000787000000000 ] - [ -0.0008342300000000, -0.0004157300000000, 0.0013414800000000 ] - [ 0.0003085200000000, -0.0012249000000000, 0.0000069800000000 ] - [ 0.0004223400000000, 0.0010279400000000, 0.0001792800000000 ] - [ -0.0000065400000000, 0.0000972000000000, 0.0004123100000000 ] - [ 0.0000345100000000, 0.0002428500000000, 0.0000640600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002495400000000, 0.0002131800000000, 0.0007760500000000 ] - [ 0.0018812200000000, 0.0004014200000000, 0.0004084800000000 ] - [ -0.0001561200000000, 0.0002244000000000, 0.0004710800000000 ] - [ -0.0006214400000000, -0.0014102600000000, -0.0014956300000000 ] - [ 0.0002967100000000, -0.0006894800000000, 0.0001023600000000 ] - [ 0.0001201100000000, -0.0021637000000000, 0.0030408200000000 ] - [ -0.0002437500000000, -0.0024559600000000, 0.0022922700000000 ] - [ -0.0002632600000000, -0.0002674400000000, -0.0004294400000000 ] - [ -0.0003899700000000, -0.0001478200000000, -0.0009560300000000 ] - [ -0.0002681000000000, -0.0000823500000000, 0.0004846100000000 ] - [ 0.0002698900000000, -0.0008491600000000, 0.0003667300000000 ] - [ -0.0244570900000000, -0.0018081300000000, 0.0137831200000000 ] - [ 0.0000969300000000, -0.0000708400000000, 0.0002099200000000 ] - [ 0.0001921100000000, 0.0001982900000000, 0.0001580400000000 ] - [ -0.0007574100000000, 0.0004425100000000, 0.0011412900000000 ] - [ 0.0003378900000000, 0.0008409300000000, 0.0005255600000000 ] - [ 0.0272133200000000, 0.0088884200000000, -0.0265796400000000 ] - [ 0.0000349200000000, 0.0001558800000000, -0.0001210100000000 ] - [ -0.0001573700000000, 0.0004284100000000, 0.0002436000000000 ] - [ -0.0003865100000000, 0.0000700000000000, 0.0003285100000000 ] - [ 0.0000568100000000, -0.0001550800000000, 0.0004997400000000 ] - [ -0.0015971400000000, -0.0003402900000000, 0.0003264500000000 ] - [ 0.0002879800000000, 0.0000129000000000, 0.0000318200000000 ] - [ -0.0023799900000000, -0.0015924700000000, 0.0031399600000000 ] - [ -0.0001029000000000, -0.0002028900000000, -0.0000055000000000 ] - [ 0.0003665400000000, 0.0000903200000000, 0.0002537200000000 ] - [ 0.0002215300000000, -0.0001034400000000, 0.0009296300000000 ] - [ 0.0001555500000000, 0.0003726400000000, 0.0000735100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000842700000000, -0.0004777500000000, -0.0003599500000000 ] - [ -0.0015265600000000, -0.0000805300000000, -0.0007116600000000 ] - [ -0.0001606300000000, 0.0000922800000000, -0.0001525500000000 ] - [ 0.0002977000000000, 0.0010963000000000, 0.0011665200000000 ] - [ 0.0002378800000000, 0.0001821900000000, 0.0004308700000000 ] - [ 0.0003515000000000, 0.0028382800000000, -0.0036615100000000 ] - [ -0.0002913800000000, 0.0029617800000000, -0.0017591400000000 ] - [ -0.0002441700000000, -0.0002707800000000, -0.0000935700000000 ] - [ -0.0003260600000000, 0.0008687900000000, 0.0002087000000000 ] - [ -0.0004508400000000, -0.0006364900000000, 0.0002525600000000 ] - [ 0.0004431200000000, 0.0001323800000000, -0.0010849800000000 ] - [ 0.0256318500000000, 0.0026283800000000, -0.0129429500000000 ] - [ 0.0002445500000000, -0.0002719000000000, 0.0001339700000000 ] - [ 0.0001502400000000, 0.0001439200000000, -0.0004925900000000 ] - [ 0.0004050500000000, -0.0000937200000000, -0.0007804300000000 ] - [ -0.0006845100000000, -0.0011820700000000, -0.0008615800000000 ] - [ -0.0282710500000000, -0.0092238600000000, 0.0262519000000000 ] - [ 0.0000288100000000, -0.0000420000000000, -0.0004796400000000 ] - [ 0.0000418600000000, 0.0001709200000000, -0.0001760500000000 ] - [ -0.0002144400000000, -0.0000045900000000, -0.0002101800000000 ] - [ 0.0000041800000000, 0.0000306900000000, 0.0001030900000000 ] - [ 0.0014688600000000, -0.0002751000000000, -0.0003806400000000 ] - [ 0.0003142800000000, 0.0000488600000000, -0.0001450000000000 ] - [ 0.0023361500000000, 0.0014748500000000, -0.0037408100000000 ] - [ 0.0002198200000000, -0.0003994300000000, 0.0000714600000000 ] - [ 0.0002326400000000, -0.0001527400000000, -0.0001361300000000 ] - [ -0.0002923200000000, 0.0002189700000000, -0.0003240700000000 ] - [ -0.0000307800000000, 0.0002223800000000, -0.0001256000000000 ]