# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efa6d252-503f-4e93-a0d6-90e827fe430b/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 AlBiSCl4 / I-4 (82) / materials id 561350](https://mdr.nims.go.jp/datasets/68b1cb84-efae-4427-80a7-f3815746a812) ## 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: "I-4" number: 82 Hall_symbol: "I -4"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, 2 ]primitive_cell: lattice: - 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symbol: S # 9 coordinates: [ 0.568190900000000, 0.765277780000000, 0.085788620000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.679489160000000, 0.482402280000000, 0.914211380000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.234722220000000, 0.320510840000000, 0.802913120000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.517597720000000, 0.431809100000000, 0.197086880000000 ] mass: 32.065000 - symbol: Cl # 13 coordinates: [ 0.069518830000000, 0.582374720000000, 0.878052210000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.063453360000000, 0.253844730000000, 0.080678930000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.026890450000000, 0.580300720000000, 0.236858910000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.808533380000000, 0.930481170000000, 0.512855890000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.417625280000000, 0.295677490000000, 0.487144110000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.419699280000000, 0.656558190000000, 0.446589730000000 ] mass: 35.453000 - 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[ 0.000000000072203, 0.084972165863064, 0.089451701742010 ] # a* - [ 0.084972165863064, -0.000000000072203, 0.089451701742010 ] # b* - [ 0.084972165935267, 0.084972165790862, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.768559620000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 11.768559620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.179217169999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.804921210000000, 0.426406650000000, 0.542259890000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.426406650000000, 0.195078790000000, 0.457740110000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.695078790000000, 0.073593350000000, 0.042259890000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.073593350000000, 0.304921210000000, 0.957740110000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.304921210000000, 0.926406650000000, 0.042259890000000 ] mass: 26.981539 reduced_to: 1 - 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