# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e26a433-ea13-4ac1-921d-13c0ee8a74cc/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 Sr(AlCl4)2 / I4_1/acd (142) / materials id 569869](https://mdr.nims.go.jp/datasets/acd565f5-a5c7-4b94-a71a-bf86552673ff) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.709507460000000, 5.709507460000000, 10.251053495000001 ] # a - [ 5.709507460000000, -5.709507460000000, 10.251053495000001 ] # b - [ 5.709507460000000, 5.709507460000000, -10.251053495000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Al # 5 coordinates: [ 0.625000000000000, 0.411426930000000, 0.286426930000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.125000000000000, 0.838573070000000, 0.213573070000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.588573070000000, 0.875000000000000, 0.213573070000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.125000000000000, 0.338573070000000, 0.713573070000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.661426930000000, 0.375000000000000, 0.786426930000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.161426930000000, 0.375000000000000, 0.286426930000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.088573070000000, 0.875000000000000, 0.713573070000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.625000000000000, 0.911426930000000, 0.786426930000000 ] mass: 26.981539 - symbol: Cl # 13 coordinates: [ 0.037886890000000, 0.355863540000000, 0.817804690000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.105863540000000, 0.788058850000000, 0.817976650000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.144136460000000, 0.462113110000000, 0.182195310000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.779917800000000, 0.962113110000000, 0.317976650000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.979687670000000, 0.246712730000000, 0.453895100000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.212113110000000, 0.529917800000000, 0.817976650000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.770312330000000, 0.003287270000000, 0.046104900000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.957182370000000, 0.724207430000000, 0.953895100000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.996712730000000, 0.042817630000000, 0.767025060000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.253287270000000, 0.520312330000000, 0.546104900000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.970082200000000, 0.287886890000000, 0.182023350000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.275792570000000, 0.229687670000000, 0.232974940000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.479687670000000, 0.025792570000000, 0.732974940000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.537886890000000, 0.720082200000000, 0.682023350000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.605863540000000, 0.787886890000000, 0.317804690000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.644136460000000, 0.461941150000000, 0.682023350000000 ] mass: 35.453000 - 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symbol: Cl # 81 coordinates: [ 0.406564980000000, 0.639539920000000, 0.136252650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 82 coordinates: [ 0.932109330000000, 0.250085980000000, 0.287972870000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 83 coordinates: [ 0.567890670000000, 0.750085980000000, 0.287972870000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 84 coordinates: [ 0.139539920000000, 0.093435020000000, 0.363747350000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 85 coordinates: [ 0.749914020000000, 0.067890670000000, 0.212027130000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 86 coordinates: [ 0.593435020000000, 0.360460080000000, 0.136252650000000 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 87 coordinates: [ 0.432109330000000, 0.250085980000000, 0.462027130000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 88 coordinates: [ 0.139539920000000, 0.406564980000000, 0.386252650000000 ] mass: 35.453000 reduced_to: 56supercell: lattice: - [ 11.419014920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.419014920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.502106990000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.536426930000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.963573070000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.963573070000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.463573070000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.536426930000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.250000000000000, 0.036426930000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.463573070000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.036426930000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.036426930000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 18 coordinates: [ 0.463573070000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 19 coordinates: [ 0.750000000000000, 0.463573070000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 20 coordinates: [ 0.963573070000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 21 coordinates: [ 0.750000000000000, 0.036426930000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.536426930000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 23 coordinates: [ 0.750000000000000, 0.963573070000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 24 coordinates: [ 0.536426930000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 16 - symbol: Cl # 25 coordinates: [ 0.567890670000000, 0.249914020000000, 0.787972870000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.750085980000000, 0.067890670000000, 0.037972870000000 ] mass: 35.453000 reduced_to: 26 - 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