# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec28c575-15eb-4e02-962d-be76ad7eaca4/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 Sr3Al2Cl2O5 / P2_12_12_1 (19) / materials id 559224](https://mdr.nims.go.jp/datasets/6c6d266f-187b-4c84-bff6-7b029a1cb92a) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.386300670000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.400362319999999, 0.000000000000000 ] # b - 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symbol: Sr # 7 coordinates: [ 0.476457330000000, 0.752170700000000, 0.912577780000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.912548160000000, 0.512690230000000, 0.734504540000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.523542670000000, 0.252170700000000, 0.587422220000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.023542670000000, 0.247829300000000, 0.412577780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.087451840000000, 0.012690230000000, 0.765495460000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.412548160000000, 0.987309770000000, 0.265495460000000 ] mass: 87.620000 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.592827150000000, 0.397979960000000, 0.900798830000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.397418480000000, 0.093450530000000, 0.903889420000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.602581520000000, 0.593450530000000, 0.596110580000000 ] mass: 26.981539 reduced_to: 15 - 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symbol: O # 43 coordinates: [ 0.977208250000000, 0.992879740000000, 0.003416660000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.477208250000000, 0.507120260000000, 0.996583340000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.766656570000000, 0.646478060000000, 0.519675990000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.647256100000000, 0.484079910000000, 0.743112100000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.494981380000000, 0.988576760000000, 0.021841800000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.022791750000000, 0.492879740000000, 0.496583340000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 18.772601340000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.400362319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.396022680000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.488228665000000, 0.747829300000000, 0.087422220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.988228665000000, 0.747829300000000, 0.087422220000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.293725920000000, 0.487309770000000, 0.234504540000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.793725920000000, 0.487309770000000, 0.234504540000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.382594125000000, 0.912524390000000, 0.501925720000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.882594125000000, 0.912524390000000, 0.501925720000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.132594125000000, 0.587475610000000, 0.498074280000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.632594125000000, 0.587475610000000, 0.498074280000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.367405875000000, 0.087475610000000, 0.001925720000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.867405875000000, 0.087475610000000, 0.001925720000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.117405875000000, 0.412524390000000, 0.998074280000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.617405875000000, 0.412524390000000, 0.998074280000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.238228665000000, 0.752170700000000, 0.912577780000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.738228665000000, 0.752170700000000, 0.912577780000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.456274080000000, 0.512690230000000, 0.734504540000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.956274080000000, 0.512690230000000, 0.734504540000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.261771335000000, 0.252170700000000, 0.587422220000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.761771335000000, 0.252170700000000, 0.587422220000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.011771335000000, 0.247829300000000, 0.412577780000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.511771335000000, 0.247829300000000, 0.412577780000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.043725920000000, 0.012690230000000, 0.765495460000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.543725920000000, 0.012690230000000, 0.765495460000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.206274080000000, 0.987309770000000, 0.265495460000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.706274080000000, 0.987309770000000, 0.265495460000000 ] mass: 87.620000 reduced_to: 23 - symbol: Al # 25 coordinates: [ 0.296413575000000, 0.397979960000000, 0.900798830000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.796413575000000, 0.397979960000000, 0.900798830000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.198709240000000, 0.093450530000000, 0.903889420000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.698709240000000, 0.093450530000000, 0.903889420000000 ] mass: 26.981539 reduced_to: 27 - 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