# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dbe342be-71db-4a73-963d-67875cc2c93f/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 Rb3BiO3 / P2_13 (198) / materials id 29525](https://mdr.nims.go.jp/datasets/f31089bc-26bb-43e5-aadf-d1b7196401f9) ## 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: - [ 8.808601090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.808601090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.808601090000000 ] # c points: - symbol: O # 1 coordinates: [ 0.438345090000000, 0.004351670000000, 0.215609260000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.938345090000000, 0.495648330000000, 0.784390740000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.561654910000000, 0.504351670000000, 0.284390740000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.495648330000000, 0.784390740000000, 0.938345090000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.004351670000000, 0.215609260000000, 0.438345090000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.215609260000000, 0.438345090000000, 0.004351670000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.504351670000000, 0.284390740000000, 0.561654910000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.995648330000000, 0.715609260000000, 0.061654910000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.715609260000000, 0.061654910000000, 0.995648330000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.061654910000000, 0.995648330000000, 0.715609260000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.284390740000000, 0.561654910000000, 0.504351670000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.784390740000000, 0.938345090000000, 0.495648330000000 ] mass: 15.999400 - symbol: Rb # 13 coordinates: [ 0.285992630000000, 0.285992630000000, 0.285992630000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.214007370000000, 0.714007370000000, 0.785992630000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.785992630000000, 0.214007370000000, 0.714007370000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.714007370000000, 0.785992630000000, 0.214007370000000 ] mass: 85.467800 - symbol: Rb # 17 coordinates: [ 0.709194230000000, 0.209194230000000, 0.290805770000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.790805770000000, 0.790805770000000, 0.790805770000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.975589860000000, 0.524410140000000, 0.475589860000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.524410140000000, 0.475589860000000, 0.975589860000000 ] mass: 85.467800 - symbol: Rb # 21 coordinates: [ 0.475589860000000, 0.975589860000000, 0.524410140000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.024410140000000, 0.024410140000000, 0.024410140000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.209194230000000, 0.290805770000000, 0.709194230000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.290805770000000, 0.709194230000000, 0.209194230000000 ] mass: 85.467800 - symbol: Bi # 25 coordinates: [ 0.484101050000000, 0.015898950000000, 0.984101050000000 ] mass: 208.980400 - symbol: Bi # 26 coordinates: [ 0.015898950000000, 0.984101050000000, 0.484101050000000 ] mass: 208.980400 - symbol: Bi # 27 coordinates: [ 0.984101050000000, 0.484101050000000, 0.015898950000000 ] mass: 208.980400 - symbol: Bi # 28 coordinates: [ 0.515898950000000, 0.515898950000000, 0.515898950000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.113525404293226, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113525404293226, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.113525404293226 ] # c*unit_cell: lattice: - [ 8.808601090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.808601090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.808601090000000 ] # c points: - symbol: O # 1 coordinates: [ 0.438345090000000, 0.004351670000000, 0.215609260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.938345090000000, 0.495648330000000, 0.784390740000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.561654910000000, 0.504351670000000, 0.284390740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.495648330000000, 0.784390740000000, 0.938345090000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.004351670000000, 0.215609260000000, 0.438345090000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.215609260000000, 0.438345090000000, 0.004351670000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.504351670000000, 0.284390740000000, 0.561654910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.995648330000000, 0.715609260000000, 0.061654910000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.715609260000000, 0.061654910000000, 0.995648330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.061654910000000, 0.995648330000000, 0.715609260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.284390740000000, 0.561654910000000, 0.504351670000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.784390740000000, 0.938345090000000, 0.495648330000000 ] mass: 15.999400 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.285992630000000, 0.285992630000000, 0.285992630000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.214007370000000, 0.714007370000000, 0.785992630000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.785992630000000, 0.214007370000000, 0.714007370000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.714007370000000, 0.785992630000000, 0.214007370000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.709194230000000, 0.209194230000000, 0.290805770000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.790805770000000, 0.790805770000000, 0.790805770000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.975589860000000, 0.524410140000000, 0.475589860000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.524410140000000, 0.475589860000000, 0.975589860000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.475589860000000, 0.975589860000000, 0.524410140000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.024410140000000, 0.024410140000000, 0.024410140000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.209194230000000, 0.290805770000000, 0.709194230000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.290805770000000, 0.709194230000000, 0.209194230000000 ] mass: 85.467800 reduced_to: 24 - symbol: Bi # 25 coordinates: [ 0.484101050000000, 0.015898950000000, 0.984101050000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.015898950000000, 0.984101050000000, 0.484101050000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.984101050000000, 0.484101050000000, 0.015898950000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.515898950000000, 0.515898950000000, 0.515898950000000 ] mass: 208.980400 reduced_to: 28supercell: lattice: - [ 8.808601090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.808601090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.808601090000000 ] # c points: - symbol: O # 1 coordinates: [ 0.438345090000000, 0.004351670000000, 0.215609260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.938345090000000, 0.495648330000000, 0.784390740000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.561654910000000, 0.504351670000000, 0.284390740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.495648330000000, 0.784390740000000, 0.938345090000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.004351670000000, 0.215609260000000, 0.438345090000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.215609260000000, 0.438345090000000, 0.004351670000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.504351670000000, 0.284390740000000, 0.561654910000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.995648330000000, 0.715609260000000, 0.061654910000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.715609260000000, 0.061654910000000, 0.995648330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.061654910000000, 0.995648330000000, 0.715609260000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.284390740000000, 0.561654910000000, 0.504351670000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.784390740000000, 0.938345090000000, 0.495648330000000 ] mass: 15.999400 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.285992630000000, 0.285992630000000, 0.285992630000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.214007370000000, 0.714007370000000, 0.785992630000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.785992630000000, 0.214007370000000, 0.714007370000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.714007370000000, 0.785992630000000, 0.214007370000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.709194230000000, 0.209194230000000, 0.290805770000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.790805770000000, 0.790805770000000, 0.790805770000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.975589860000000, 0.524410140000000, 0.475589860000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.524410140000000, 0.475589860000000, 0.975589860000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.475589860000000, 0.975589860000000, 0.524410140000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.024410140000000, 0.024410140000000, 0.024410140000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.209194230000000, 0.290805770000000, 0.709194230000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.290805770000000, 0.709194230000000, 0.209194230000000 ] mass: 85.467800 reduced_to: 24 - symbol: Bi # 25 coordinates: [ 0.484101050000000, 0.015898950000000, 0.984101050000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.015898950000000, 0.984101050000000, 0.484101050000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.984101050000000, 0.484101050000000, 0.015898950000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.515898950000000, 0.515898950000000, 0.515898950000000 ] mass: 208.980400 reduced_to: 28born_effective_charge:- # 1 (O) - [ -1.406059390000000, -0.000725710000000, 0.516885350000000 ] - [ 0.044568380000000, -1.377714380000000, -0.254442740000000 ] - [ 0.198348540000000, 0.016542450000000, -2.697875620000000 ]- # 2 (O) - [ -1.406059390000000, 0.000725710000000, -0.516885350000000 ] - [ -0.044568380000000, -1.377714380000000, -0.254442740000000 ] - [ -0.198348540000000, 0.016542450000000, -2.697875620000000 ]- # 3 (O) - [ -1.406059390000000, 0.000725710000000, 0.516885350000000 ] - [ -0.044568380000000, -1.377714380000000, 0.254442740000000 ] - [ 0.198348540000000, -0.016542450000000, -2.697875620000000 ]- # 4 (O) - [ -1.377714380000000, -0.254442740000000, -0.044568380000000 ] - [ 0.016542450000000, -2.697875620000000, -0.198348540000000 ] - [ 0.000725710000000, -0.516885350000000, -1.406059390000000 ]- # 5 (O) - [ -1.377714380000000, -0.254442740000000, 0.044568380000000 ] - [ 0.016542450000000, -2.697875620000000, 0.198348540000000 ] - [ -0.000725710000000, 0.516885350000000, -1.406059390000000 ]- # 6 (O) - [ -2.697875620000000, 0.198348540000000, 0.016542450000000 ] - [ 0.516885350000000, -1.406059390000000, -0.000725710000000 ] - [ -0.254442740000000, 0.044568380000000, -1.377714380000000 ]- # 7 (O) - [ -1.377714380000000, 0.254442740000000, -0.044568380000000 ] - [ -0.016542450000000, -2.697875620000000, 0.198348540000000 ] - [ 0.000725710000000, 0.516885350000000, -1.406059390000000 ]- # 8 (O) - [ -1.377714380000000, 0.254442740000000, 0.044568380000000 ] - [ -0.016542450000000, -2.697875620000000, -0.198348540000000 ] - [ -0.000725710000000, -0.516885350000000, -1.406059390000000 ]- # 9 (O) - [ -2.697875620000000, -0.198348540000000, -0.016542450000000 ] - [ -0.516885350000000, -1.406059390000000, -0.000725710000000 ] - [ 0.254442740000000, 0.044568380000000, -1.377714380000000 ]- # 10 (O) - [ -1.406059390000000, -0.000725710000000, -0.516885350000000 ] - [ 0.044568380000000, -1.377714380000000, 0.254442740000000 ] - [ -0.198348540000000, -0.016542450000000, -2.697875620000000 ]- # 11 (O) - [ -2.697875620000000, 0.198348540000000, -0.016542450000000 ] - [ 0.516885350000000, -1.406059390000000, 0.000725710000000 ] - [ 0.254442740000000, -0.044568380000000, -1.377714380000000 ]- # 12 (O) - [ -2.697875620000000, -0.198348540000000, 0.016542450000000 ] - [ -0.516885350000000, -1.406059390000000, 0.000725710000000 ] - [ -0.254442740000000, -0.044568380000000, -1.377714380000000 ]- # 13 (Rb) - [ 1.158335510000000, 0.014635010000000, 0.063953580000000 ] - [ 0.063953580000000, 1.158335510000000, 0.014635010000000 ] - [ 0.014635010000000, 0.063953580000000, 1.158335510000000 ]- # 14 (Rb) - [ 1.158335510000000, 0.014635010000000, -0.063953580000000 ] - [ 0.063953580000000, 1.158335510000000, -0.014635010000000 ] - [ -0.014635010000000, -0.063953580000000, 1.158335510000000 ]- # 15 (Rb) - [ 1.158335510000000, -0.014635010000000, -0.063953580000000 ] - [ -0.063953580000000, 1.158335510000000, 0.014635010000000 ] - [ -0.014635010000000, 0.063953580000000, 1.158335510000000 ]- # 16 (Rb) - [ 1.158335510000000, -0.014635010000000, 0.063953580000000 ] - [ -0.063953580000000, 1.158335510000000, -0.014635010000000 ] - [ 0.014635010000000, -0.063953580000000, 1.158335510000000 ]- # 17 (Rb) - [ 1.148285500000000, -0.098172710000000, 0.124826990000000 ] - [ -0.124826990000000, 1.148285500000000, 0.098172710000000 ] - [ 0.098172710000000, 0.124826990000000, 1.148285500000000 ]- # 18 (Rb) - [ 1.148285500000000, -0.098172710000000, -0.124826990000000 ] - [ -0.124826990000000, 1.148285500000000, -0.098172710000000 ] - [ -0.098172710000000, -0.124826990000000, 1.148285500000000 ]- # 19 (Rb) - [ 1.344836810000000, 0.053436090000000, 0.023207250000000 ] - [ -0.023207250000000, 1.344836810000000, 0.053436090000000 ] - [ -0.053436090000000, -0.023207250000000, 1.344836810000000 ]- # 20 (Rb) - [ 1.344836810000000, 0.053436090000000, -0.023207250000000 ] - [ -0.023207250000000, 1.344836810000000, -0.053436090000000 ] - [ 0.053436090000000, 0.023207250000000, 1.344836810000000 ]- # 21 (Rb) - [ 1.344836810000000, -0.053436090000000, -0.023207250000000 ] - [ 0.023207250000000, 1.344836810000000, 0.053436090000000 ] - [ 0.053436090000000, -0.023207250000000, 1.344836810000000 ]- # 22 (Rb) - [ 1.344836810000000, -0.053436090000000, 0.023207250000000 ] - [ 0.023207250000000, 1.344836810000000, -0.053436090000000 ] - [ -0.053436090000000, 0.023207250000000, 1.344836810000000 ]- # 23 (Rb) - [ 1.148285500000000, 0.098172710000000, -0.124826990000000 ] - [ 0.124826990000000, 1.148285500000000, 0.098172710000000 ] - [ -0.098172710000000, 0.124826990000000, 1.148285500000000 ]- # 24 (Rb) - [ 1.148285500000000, 0.098172710000000, 0.124826990000000 ] - [ 0.124826990000000, 1.148285500000000, -0.098172710000000 ] - [ 0.098172710000000, -0.124826990000000, 1.148285500000000 ]- # 25 (Bi) - [ 1.830191570000000, 0.280888420000000, -0.338051440000000 ] - [ 0.338051440000000, 1.830191570000000, 0.280888420000000 ] - [ -0.280888420000000, 0.338051440000000, 1.830191570000000 ]- # 26 (Bi) - [ 1.830191570000000, 0.280888420000000, 0.338051440000000 ] - [ 0.338051440000000, 1.830191570000000, -0.280888420000000 ] - [ 0.280888420000000, -0.338051440000000, 1.830191570000000 ]- # 27 (Bi) - [ 1.830191570000000, -0.280888420000000, 0.338051440000000 ] - [ -0.338051440000000, 1.830191570000000, 0.280888420000000 ] - [ 0.280888420000000, 0.338051440000000, 1.830191570000000 ]- # 28 (Bi) - [ 1.830191570000000, -0.280888420000000, -0.338051440000000 ] - [ -0.338051440000000, 1.830191570000000, -0.280888420000000 ] - [ -0.280888420000000, -0.338051440000000, 1.830191570000000 ]dielectric_constant: - [ 3.355167240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.355167240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.355167240000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0256821700000000, -0.0020466300000000, 0.0251415000000000 ] - [ 0.0003004500000000, -0.0000319800000000, 0.0004310400000000 ] - [ -0.0019724000000000, 0.0000070800000000, 0.0006619900000000 ] - [ -0.0019930300000000, -0.0018927100000000, -0.0018497900000000 ] - [ 0.0022239700000000, -0.0004483900000000, -0.0004430000000000 ] - [ 0.0009584000000000, -0.0004475900000000, 0.0011999500000000 ] - [ -0.0012245900000000, 0.0004380600000000, 0.0003400800000000 ] - [ 0.0021900900000000, 0.0002567800000000, 0.0000119500000000 ] - [ 0.0018245200000000, 0.0018615600000000, -0.0110871800000000 ] - [ 0.0006633200000000, -0.0001331000000000, -0.0004297600000000 ] - [ -0.0010832200000000, 0.0000160000000000, -0.0014766600000000 ] - [ 0.0035415000000000, -0.0003380300000000, 0.0013430200000000 ] - [ 0.0028453600000000, -0.0020682800000000, -0.0002949700000000 ] - [ 0.0002994900000000, 0.0000972000000000, -0.0003702800000000 ] - [ -0.0003640700000000, -0.0000526800000000, 0.0001805700000000 ] - [ 0.0003324900000000, 0.0008152000000000, 0.0001148100000000 ] - [ 0.0006663700000000, -0.0005629100000000, -0.0006773100000000 ] - [ -0.0003263500000000, 0.0005526000000000, 0.0006552200000000 ] - [ -0.0005530200000000, -0.0002016400000000, 0.0002761700000000 ] - [ 0.0005462900000000, 0.0003135300000000, 0.0001254000000000 ] - [ 0.0022103400000000, 0.0001282800000000, 0.0000966600000000 ] - [ -0.0036528200000000, -0.0001557800000000, -0.0016032900000000 ] - [ -0.0002289900000000, 0.0002470300000000, -0.0000360300000000 ] - [ 0.0025826800000000, 0.0011837200000000, -0.0001761600000000 ] - [ 0.0184823800000000, 0.0022383700000000, -0.0127348400000000 ] - [ -0.0028210200000000, 0.0001641200000000, 0.0010964400000000 ] - [ -0.0014841800000000, 0.0002873100000000, -0.0002657200000000 ] - [ 0.0017182100000000, -0.0002271000000000, -0.0002298000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0254063000000000, 0.0019928300000000, -0.0255927400000000 ] - [ -0.0006447400000000, 0.0000623700000000, -0.0002560000000000 ] - [ 0.0023013900000000, -0.0000353500000000, -0.0004802500000000 ] - [ 0.0020109300000000, 0.0021361400000000, 0.0015142700000000 ] - [ -0.0022539000000000, 0.0002743300000000, 0.0001180600000000 ] - 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