# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a430e599-6fda-49c2-b51c-b816ac588333/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 Na3SbTe3 / P2_13 (198) / materials id 9191](https://mdr.nims.go.jp/datasets/c0edc6b3-c97d-4572-96f5-06d6691042ef) ## 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: - [ 9.428660460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.428660460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.428660460000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.581547770000000, 0.918452230000000, 0.081547770000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.181783920000000, 0.181783920000000, 0.181783920000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.318216080000000, 0.818216080000000, 0.681783920000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.681783920000000, 0.318216080000000, 0.818216080000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.918452230000000, 0.081547770000000, 0.581547770000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.081547770000000, 0.581547770000000, 0.918452230000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.418452230000000, 0.418452230000000, 0.418452230000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.333623220000000, 0.166376780000000, 0.833623220000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.166376780000000, 0.833623220000000, 0.333623220000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.833623220000000, 0.333623220000000, 0.166376780000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.666376780000000, 0.666376780000000, 0.666376780000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.818216080000000, 0.681783920000000, 0.318216080000000 ] mass: 22.989769 - symbol: Sb # 13 coordinates: [ 0.046336240000000, 0.453663760000000, 0.546336240000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.453663760000000, 0.546336240000000, 0.046336240000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.953663760000000, 0.953663760000000, 0.953663760000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.546336240000000, 0.046336240000000, 0.453663760000000 ] mass: 121.760000 - symbol: Te # 17 coordinates: [ 0.261034670000000, 0.126529590000000, 0.506721220000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.738965330000000, 0.626529590000000, 0.993278780000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.373470410000000, 0.493278780000000, 0.761034670000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.993278780000000, 0.738965330000000, 0.626529590000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.493278780000000, 0.761034670000000, 0.373470410000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.126529590000000, 0.506721220000000, 0.261034670000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.506721220000000, 0.261034670000000, 0.126529590000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.626529590000000, 0.993278780000000, 0.738965330000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.873470410000000, 0.006721220000000, 0.238965330000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.006721220000000, 0.238965330000000, 0.873470410000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.238965330000000, 0.873470410000000, 0.006721220000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.761034670000000, 0.373470410000000, 0.493278780000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.106059604568685, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.106059604568685, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106059604568685 ] # c*unit_cell: lattice: - [ 9.428660460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.428660460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.428660460000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.581547770000000, 0.918452230000000, 0.081547770000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.181783920000000, 0.181783920000000, 0.181783920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.318216080000000, 0.818216080000000, 0.681783920000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.681783920000000, 0.318216080000000, 0.818216080000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.918452230000000, 0.081547770000000, 0.581547770000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.081547770000000, 0.581547770000000, 0.918452230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.418452230000000, 0.418452230000000, 0.418452230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333623220000000, 0.166376780000000, 0.833623220000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.166376780000000, 0.833623220000000, 0.333623220000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.833623220000000, 0.333623220000000, 0.166376780000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.666376780000000, 0.666376780000000, 0.666376780000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.818216080000000, 0.681783920000000, 0.318216080000000 ] mass: 22.989769 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.046336240000000, 0.453663760000000, 0.546336240000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.453663760000000, 0.546336240000000, 0.046336240000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.953663760000000, 0.953663760000000, 0.953663760000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.546336240000000, 0.046336240000000, 0.453663760000000 ] mass: 121.760000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.261034670000000, 0.126529590000000, 0.506721220000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.738965330000000, 0.626529590000000, 0.993278780000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.373470410000000, 0.493278780000000, 0.761034670000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.993278780000000, 0.738965330000000, 0.626529590000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.493278780000000, 0.761034670000000, 0.373470410000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.126529590000000, 0.506721220000000, 0.261034670000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.506721220000000, 0.261034670000000, 0.126529590000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.626529590000000, 0.993278780000000, 0.738965330000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.873470410000000, 0.006721220000000, 0.238965330000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.006721220000000, 0.238965330000000, 0.873470410000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.238965330000000, 0.873470410000000, 0.006721220000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.761034670000000, 0.373470410000000, 0.493278780000000 ] mass: 127.600000 reduced_to: 28supercell: lattice: - [ 9.428660460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.428660460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.428660460000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.581547770000000, 0.918452230000000, 0.081547770000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.181783920000000, 0.181783920000000, 0.181783920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.318216080000000, 0.818216080000000, 0.681783920000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.681783920000000, 0.318216080000000, 0.818216080000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.918452230000000, 0.081547770000000, 0.581547770000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.081547770000000, 0.581547770000000, 0.918452230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.418452230000000, 0.418452230000000, 0.418452230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.333623220000000, 0.166376780000000, 0.833623220000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.166376780000000, 0.833623220000000, 0.333623220000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.833623220000000, 0.333623220000000, 0.166376780000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.666376780000000, 0.666376780000000, 0.666376780000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.818216080000000, 0.681783920000000, 0.318216080000000 ] mass: 22.989769 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.046336240000000, 0.453663760000000, 0.546336240000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.453663760000000, 0.546336240000000, 0.046336240000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.953663760000000, 0.953663760000000, 0.953663760000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.546336240000000, 0.046336240000000, 0.453663760000000 ] mass: 121.760000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.261034670000000, 0.126529590000000, 0.506721220000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.738965330000000, 0.626529590000000, 0.993278780000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.373470410000000, 0.493278780000000, 0.761034670000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.993278780000000, 0.738965330000000, 0.626529590000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.493278780000000, 0.761034670000000, 0.373470410000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.126529590000000, 0.506721220000000, 0.261034670000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.506721220000000, 0.261034670000000, 0.126529590000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.626529590000000, 0.993278780000000, 0.738965330000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.873470410000000, 0.006721220000000, 0.238965330000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.006721220000000, 0.238965330000000, 0.873470410000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.238965330000000, 0.873470410000000, 0.006721220000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.761034670000000, 0.373470410000000, 0.493278780000000 ] mass: 127.600000 reduced_to: 28born_effective_charge:- # 1 (Na) - [ 1.474465800000000, 0.061124490000000, 0.206734950000000 ] - [ -0.206734960000000, 1.474465800000000, 0.061124490000000 ] - [ -0.061124490000000, -0.206734950000000, 1.474465800000000 ]- # 2 (Na) - [ 1.116194880000000, 0.112088610000000, 0.361984260000000 ] - [ 0.361984260000000, 1.116194880000000, 0.112088610000000 ] - [ 0.112088610000000, 0.361984260000000, 1.116194880000000 ]- # 3 (Na) - [ 1.116194880000000, 0.112088610000000, -0.361984260000000 ] - [ 0.361984260000000, 1.116194880000000, -0.112088610000000 ] - [ -0.112088610000000, -0.361984260000000, 1.116194880000000 ]- # 4 (Na) - [ 1.116194880000000, -0.112088610000000, -0.361984260000000 ] - [ -0.361984260000000, 1.116194880000000, 0.112088610000000 ] - [ -0.112088610000000, 0.361984260000000, 1.116194880000000 ]- # 5 (Na) - [ 1.474465800000000, 0.061124490000000, -0.206734950000000 ] - [ -0.206734960000000, 1.474465800000000, -0.061124490000000 ] - [ 0.061124490000000, 0.206734950000000, 1.474465800000000 ]- # 6 (Na) - [ 1.474465800000000, -0.061124490000000, -0.206734950000000 ] - [ 0.206734960000000, 1.474465800000000, 0.061124490000000 ] - [ 0.061124490000000, -0.206734950000000, 1.474465800000000 ]- # 7 (Na) - [ 1.474465800000000, -0.061124490000000, 0.206734950000000 ] - [ 0.206734960000000, 1.474465800000000, -0.061124490000000 ] - [ -0.061124490000000, 0.206734950000000, 1.474465800000000 ]- # 8 (Na) - [ 1.127244660000000, 0.121940680000000, -0.257789920000000 ] - [ 0.257789920000000, 1.127244660000000, 0.121940690000000 ] - [ -0.121940680000000, 0.257789920000000, 1.127244660000000 ]- # 9 (Na) - [ 1.127244660000000, 0.121940680000000, 0.257789920000000 ] - [ 0.257789920000000, 1.127244660000000, -0.121940690000000 ] - [ 0.121940680000000, -0.257789920000000, 1.127244660000000 ]- # 10 (Na) - [ 1.127244660000000, -0.121940680000000, 0.257789920000000 ] - [ -0.257789920000000, 1.127244660000000, 0.121940690000000 ] - [ 0.121940680000000, 0.257789920000000, 1.127244660000000 ]- # 11 (Na) - [ 1.127244660000000, -0.121940680000000, -0.257789920000000 ] - [ -0.257789920000000, 1.127244660000000, -0.121940690000000 ] - [ -0.121940680000000, -0.257789920000000, 1.127244660000000 ]- # 12 (Na) - [ 1.116194880000000, -0.112088610000000, 0.361984260000000 ] - [ -0.361984260000000, 1.116194880000000, -0.112088610000000 ] - [ 0.112088610000000, -0.361984260000000, 1.116194880000000 ]- # 13 (Sb) - [ 3.205374890000000, -0.384344380000000, -0.369329050000000 ] - [ 0.369329050000000, 3.205374890000000, -0.384344380000000 ] - [ 0.384344380000000, 0.369329050000000, 3.205374890000000 ]- # 14 (Sb) - [ 3.205374890000000, -0.384344380000000, 0.369329050000000 ] - [ 0.369329050000000, 3.205374890000000, 0.384344380000000 ] - [ -0.384344380000000, -0.369329050000000, 3.205374890000000 ]- # 15 (Sb) - [ 3.205374890000000, 0.384344380000000, -0.369329050000000 ] - [ -0.369329050000000, 3.205374890000000, 0.384344380000000 ] - [ 0.384344380000000, -0.369329050000000, 3.205374890000000 ]- # 16 (Sb) - [ 3.205374890000000, 0.384344380000000, 0.369329050000000 ] - [ -0.369329050000000, 3.205374890000000, -0.384344380000000 ] - [ -0.384344380000000, 0.369329050000000, 3.205374890000000 ]- # 17 (Te) - [ -3.694211600000000, 0.422029180000000, 0.097879700000000 ] - [ 1.008654480000000, -1.768570840000000, 0.058026480000000 ] - [ 0.332605610000000, -0.130657750000000, -1.460497790000000 ]- # 18 (Te) - [ -3.694211600000000, -0.422029180000000, 0.097879700000000 ] - [ -1.008654480000000, -1.768570840000000, -0.058026480000000 ] - [ 0.332605610000000, 0.130657750000000, -1.460497790000000 ]- # 19 (Te) - [ -1.768570840000000, 0.058026480000000, -1.008654480000000 ] - [ -0.130657750000000, -1.460497790000000, -0.332605610000000 ] - [ -0.422029180000000, -0.097879700000000, -3.694211600000000 ]- # 20 (Te) - [ -1.460497790000000, 0.332605610000000, 0.130657750000000 ] - [ 0.097879700000000, -3.694211600000000, -0.422029180000000 ] - [ -0.058026480000000, -1.008654480000000, -1.768570840000000 ]- # 21 (Te) - [ -1.460497790000000, -0.332605610000000, -0.130657750000000 ] - [ -0.097879700000000, -3.694211600000000, -0.422029180000000 ] - [ 0.058026480000000, -1.008654480000000, -1.768570840000000 ]- # 22 (Te) - [ -1.768570840000000, 0.058026480000000, 1.008654480000000 ] - [ -0.130657750000000, -1.460497790000000, 0.332605610000000 ] - [ 0.422029180000000, 0.097879700000000, -3.694211600000000 ]- # 23 (Te) - [ -1.460497790000000, 0.332605610000000, -0.130657750000000 ] - [ 0.097879700000000, -3.694211600000000, 0.422029180000000 ] - [ 0.058026480000000, 1.008654480000000, -1.768570840000000 ]- # 24 (Te) - [ -1.768570840000000, -0.058026480000000, -1.008654480000000 ] - [ 0.130657750000000, -1.460497790000000, 0.332605610000000 ] - [ -0.422029180000000, 0.097879700000000, -3.694211600000000 ]- # 25 (Te) - [ -1.768570840000000, -0.058026480000000, 1.008654480000000 ] - [ 0.130657750000000, -1.460497790000000, -0.332605610000000 ] - [ 0.422029180000000, -0.097879700000000, -3.694211600000000 ]- # 26 (Te) - [ -1.460497790000000, -0.332605610000000, 0.130657750000000 ] - [ -0.097879700000000, -3.694211600000000, 0.422029180000000 ] - [ -0.058026480000000, 1.008654480000000, -1.768570840000000 ]- # 27 (Te) - [ -3.694211600000000, 0.422029180000000, -0.097879700000000 ] - [ 1.008654480000000, -1.768570840000000, -0.058026480000000 ] - [ -0.332605610000000, 0.130657750000000, -1.460497790000000 ]- # 28 (Te) - [ -3.694211600000000, -0.422029180000000, -0.097879700000000 ] - [ -1.008654480000000, -1.768570840000000, 0.058026480000000 ] - [ -0.332605610000000, -0.130657750000000, -1.460497790000000 ]dielectric_constant: - [ 9.878791480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.878791480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.878791480000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0116211900000000, 0.0000977900000000, -0.0001157000000000 ] - [ 0.0007405300000000, 0.0000006700000000, -0.0000455500000000 ] - [ -0.0001516300000000, -0.0001597000000000, 0.0004722300000000 ] - [ 0.0001159100000000, -0.0003152100000000, -0.0003249200000000 ] - [ -0.0000254300000000, -0.0000352300000000, 0.0001347900000000 ] - [ 0.0001130200000000, 0.0001374900000000, 0.0000894800000000 ] - [ 0.0001038800000000, 0.0000885000000000, 0.0000370800000000 ] - [ -0.0000072400000000, -0.0002020900000000, 0.0002075200000000 ] - [ 0.0006888800000000, -0.0002994600000000, -0.0005124600000000 ] - [ -0.0003120000000000, -0.0000012800000000, 0.0003033500000000 ] - [ 0.0001313300000000, 0.0003580300000000, 0.0000471800000000 ] - [ 0.0000835900000000, -0.0004750000000000, 0.0004758800000000 ] - [ -0.0000716600000000, -0.0000283400000000, -0.0000806600000000 ] - [ -0.0004067600000000, 0.0003705600000000, 0.0005829000000000 ] - [ 0.0044664200000000, -0.0006749900000000, -0.0020824700000000 ] - [ -0.0007795800000000, -0.0006144800000000, -0.0002245300000000 ] - [ -0.0000686000000000, 0.0002183800000000, 0.0001546200000000 ] - [ 0.0017787200000000, -0.0020171600000000, -0.0007916200000000 ] - [ -0.0000199600000000, -0.0003272700000000, -0.0000580000000000 ] - [ -0.0003570100000000, 0.0002278200000000, 0.0000298800000000 ] - [ 0.0004762900000000, 0.0009503100000000, -0.0016110800000000 ] - [ 0.0000121900000000, 0.0002149500000000, 0.0000880600000000 ] - [ -0.0001048400000000, -0.0003290700000000, -0.0002344900000000 ] - [ 0.0000592600000000, 0.0001077600000000, -0.0009011100000000 ] - [ 0.0036027300000000, 0.0016371000000000, 0.0036265000000000 ] - [ 0.0001081500000000, 0.0000281500000000, -0.0000739300000000 ] - [ 0.0012846800000000, 0.0012228800000000, 0.0010977600000000 ] - [ 0.0001603200000000, -0.0001811200000000, -0.0002907100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0114119900000000, 0.0000277600000000, -0.0000433300000000 ] - [ -0.0003201000000000, 0.0004218300000000, 0.0004665300000000 ] - [ -0.0002638500000000, -0.0002652800000000, -0.0000594500000000 ] - [ 0.0003051700000000, -0.0001044400000000, -0.0000916200000000 ] - [ 0.0001285000000000, -0.0000651800000000, -0.0002402500000000 ] - [ -0.0002136100000000, -0.0002406500000000, 0.0000158400000000 ] - 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