# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba77550c-640e-42bf-a35b-859e9418b5bd/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 AlBiSeCl4 / I-4 (82) / materials id 637206](https://mdr.nims.go.jp/datasets/1ad7440a-c9a8-4a84-9335-b051c30a645b) ## 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: - [ -5.957185620000000, 5.957185659999999, 5.646743615000000 ] # a - [ 5.957185620000000, -5.957185659999999, 5.646743615000000 ] # b - [ 5.957185659999999, 5.957185620000000, -5.646743615000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.846932140000000, 0.468976900000000, 0.229798120000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.382865980000000, 0.153067860000000, 0.622044760000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.239178780000000, 0.617134020000000, 0.770201880000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.531023100000000, 0.760821220000000, 0.377955240000000 ] mass: 26.981539 - symbol: Bi # 5 coordinates: [ 0.181078350000000, 0.278007640000000, 0.220899570000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.057108070000000, 0.960178780000000, 0.779100430000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.039821220000000, 0.818921650000000, 0.096929290000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.721992360000000, 0.942891930000000, 0.903070710000000 ] mass: 208.980400 - symbol: Se # 9 coordinates: [ 0.278855520000000, 0.073113430000000, 0.091245550000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.926886570000000, 0.018132120000000, 0.205742090000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.981867880000000, 0.187609970000000, 0.908754450000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.812390030000000, 0.721144480000000, 0.794257910000000 ] mass: 78.960000 - symbol: Cl # 13 coordinates: [ 0.436816070000000, 0.518891150000000, 0.191123540000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.327767610000000, 0.245692530000000, 0.808876460000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.290706030000000, 0.840755580000000, 0.761613690000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.692002010000000, 0.207246220000000, 0.118464330000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.119889210000000, 0.404796220000000, 0.547500090000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.079141890000000, 0.529092340000000, 0.238386310000000 ] mass: 35.453000 - 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[ 0.000000000281785, 0.083932250934520, 0.088546609176978 ] # a* - [ 0.083932250934520, -0.000000000281785, 0.088546609176978 ] # b* - [ 0.083932251216305, 0.083932250652735, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.914371279999999, -0.000000040000000, 0.000000000000000 ] # a - [ 0.000000040000000, 11.914371279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.293487230000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.925921440000000, 0.303876680000000, 0.543055460000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.696123320000000, 0.925921440000000, 0.456944540000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.574078560000000, 0.196123320000000, 0.043055460000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.803876680000000, 0.574078560000000, 0.956944540000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.425921440000000, 0.803876680000000, 0.043055460000000 ] mass: 26.981539 reduced_to: 1 - 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symbol: Al # 2 coordinates: [ 0.925921440000000, 0.303876680000000, 0.771527730000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.696123320000000, 0.925921440000000, 0.228472270000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.696123320000000, 0.925921440000000, 0.728472270000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.574078560000000, 0.196123320000000, 0.021527730000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.574078560000000, 0.196123320000000, 0.521527730000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.803876680000000, 0.574078560000000, 0.478472270000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.803876680000000, 0.574078560000000, 0.978472270000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.425921440000000, 0.803876680000000, 0.021527730000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.425921440000000, 0.803876680000000, 0.521527730000000 ] mass: 26.981539 reduced_to: 1 - 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