# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75862650-8d52-43e7-9673-31cbbbf9602e/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 Sr3Bi(ClO)3 / Pnma (62) / materials id 558642](https://mdr.nims.go.jp/datasets/86798def-8977-4952-bfb1-788ebfd64221) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.644783730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.415108090000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.172078430000000, 0.570457880000000, 0.608922490000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.340576980000000, 0.250000000000000, 0.466294260000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.159423020000000, 0.750000000000000, 0.966294260000000 ] mass: 87.620000 - symbol: Bi # 13 coordinates: [ 0.602109680000000, 0.750000000000000, 0.132061540000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.897890320000000, 0.250000000000000, 0.632061540000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.397890320000000, 0.250000000000000, 0.867938460000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.102109680000000, 0.750000000000000, 0.367938460000000 ] mass: 208.980400 - symbol: Cl # 17 coordinates: [ 0.102761530000000, 0.006862530000000, 0.856132980000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.577053650000000, 0.250000000000000, 0.231404930000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.102761530000000, 0.493137470000000, 0.856132980000000 ] mass: 35.453000 - 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symbol: O # 40 coordinates: [ 0.423134480000000, 0.877079830000000, 0.049285160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.150493987559773, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.087603200260191, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086485757575172 ] # c*unit_cell: lattice: - [ 6.644783730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.415108090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.562597450000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.327921570000000, 0.429542120000000, 0.108922490000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.840576980000000, 0.250000000000000, 0.033705740000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.827921570000000, 0.429542120000000, 0.391077510000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.672078430000000, 0.570457880000000, 0.891077510000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.827921570000000, 0.070457880000000, 0.391077510000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.172078430000000, 0.929542120000000, 0.608922490000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.659423020000000, 0.750000000000000, 0.533705740000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.672078430000000, 0.929542120000000, 0.891077510000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.327921570000000, 0.070457880000000, 0.108922490000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.172078430000000, 0.570457880000000, 0.608922490000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.340576980000000, 0.250000000000000, 0.466294260000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.159423020000000, 0.750000000000000, 0.966294260000000 ] mass: 87.620000 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.602109680000000, 0.750000000000000, 0.132061540000000 ] mass: 208.980400 reduced_to: 13 - 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[ 13.289567460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.415108090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.562597450000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.163960785000000, 0.429542120000000, 0.108922490000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.663960785000000, 0.429542120000000, 0.108922490000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.420288490000000, 0.250000000000000, 0.033705740000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.920288490000000, 0.250000000000000, 0.033705740000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.413960785000000, 0.429542120000000, 0.391077510000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.913960785000000, 0.429542120000000, 0.391077510000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.336039215000000, 0.570457880000000, 0.891077510000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.836039215000000, 0.570457880000000, 0.891077510000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.413960785000000, 0.070457880000000, 0.391077510000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.913960785000000, 0.070457880000000, 0.391077510000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.086039215000000, 0.929542120000000, 0.608922490000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.586039215000000, 0.929542120000000, 0.608922490000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.329711510000000, 0.750000000000000, 0.533705740000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.829711510000000, 0.750000000000000, 0.533705740000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.336039215000000, 0.929542120000000, 0.891077510000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.836039215000000, 0.929542120000000, 0.891077510000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.163960785000000, 0.070457880000000, 0.108922490000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.663960785000000, 0.070457880000000, 0.108922490000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.086039215000000, 0.570457880000000, 0.608922490000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.586039215000000, 0.570457880000000, 0.608922490000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.170288490000000, 0.250000000000000, 0.466294260000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.670288490000000, 0.250000000000000, 0.466294260000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.079711510000000, 0.750000000000000, 0.966294260000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.579711510000000, 0.750000000000000, 0.966294260000000 ] mass: 87.620000 reduced_to: 23 - symbol: Bi # 25 coordinates: [ 0.301054840000000, 0.750000000000000, 0.132061540000000 ] mass: 208.980400 reduced_to: 25 - 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