# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76430864-11fb-42b8-abaf-50183e0d369d/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 Sr3BCNCl2 / Pnma (62) / materials id 616577](https://mdr.nims.go.jp/datasets/ea37ec26-849d-4d29-821f-d7824bca59f9) ## 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:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.486763529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.032008590000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.110838120000000, 0.750000000000000, 0.132391530000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.675973160000000, 0.250000000000000, 0.698440830000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.175973160000000, 0.250000000000000, 0.801559170000000 ] mass: 87.620000 - symbol: B # 13 coordinates: [ 0.244543180000000, 0.250000000000000, 0.109068360000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.255456820000000, 0.750000000000000, 0.609068360000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.755456820000000, 0.750000000000000, 0.890931640000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.744543180000000, 0.250000000000000, 0.390931640000000 ] mass: 10.811000 - symbol: C # 17 coordinates: [ 0.285626300000000, 0.750000000000000, 0.727776090000000 ] mass: 12.010700 - symbol: C # 18 coordinates: [ 0.714373700000000, 0.250000000000000, 0.272223910000000 ] mass: 12.010700 - symbol: C # 19 coordinates: [ 0.214373700000000, 0.250000000000000, 0.227776090000000 ] mass: 12.010700 - 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symbol: Cl # 30 coordinates: [ 0.997219190000000, 0.750000000000000, 0.359303180000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.956472300000000, 0.250000000000000, 0.108242470000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.497219190000000, 0.750000000000000, 0.140696820000000 ] mass: 35.453000 reduced_to: 32supercell: lattice: - [ 14.486763529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.096025770000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.589547650000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.824026840000000, 0.250000000000000, 0.198440830000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.824026840000000, 0.583333333333333, 0.198440830000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.824026840000000, 0.916666666666667, 0.198440830000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.389161880000000, 0.083333333333333, 0.632391530000000 ] mass: 87.620000 reduced_to: 4 - 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