# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a9f07d1-81eb-4972-bc84-fb43cf460d03/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 Cs3B6H12Se4Br / P6_3mc (186) / materials id 740711](https://mdr.nims.go.jp/datasets/dbca30c9-f25d-4b7f-bea1-cf6985d3cdb9) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.505616849999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.252808420000000, 9.098131070000001, 0.000000000000000 ] # b - 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symbol: H # 39 coordinates: [ 0.871205320000000, 0.435602660000000, 0.559318770000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.435602660000000, 0.871205320000000, 0.059318770000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 41 coordinates: [ 0.435602660000000, 0.564397340000000, 0.059318770000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.128794680000000, 0.564397340000000, 0.059318770000000 ] mass: 1.007940 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.776075920000000, 0.552151850000000, 0.346731150000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.776075920000000, 0.223924080000000, 0.346731150000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.447848150000000, 0.223924080000000, 0.346731150000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.223924080000000, 0.447848150000000, 0.846731150000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.223924080000000, 0.776075920000000, 0.846731150000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.552151850000000, 0.776075920000000, 0.846731150000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.020616530000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.520616530000000 ] mass: 78.960000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500390000000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000390000000000 ] mass: 79.904000 reduced_to: 52supercell: lattice: - [ 10.505616849999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.252808420000000, 9.098131070000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.422620179999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.689196230000000, 0.844598110000000, 0.123748960000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.689196230000000, 0.844598110000000, 0.623748960000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.155401890000000, 0.310803770000000, 0.123748960000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.155401890000000, 0.310803770000000, 0.623748960000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.155401890000000, 0.844598110000000, 0.123748960000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.155401890000000, 0.844598110000000, 0.623748960000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.310803770000000, 0.155401890000000, 0.373748960000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.310803770000000, 0.155401890000000, 0.873748960000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.844598110000000, 0.689196230000000, 0.373748960000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.844598110000000, 0.689196230000000, 0.873748960000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.844598110000000, 0.155401890000000, 0.373748960000000 ] mass: 132.905452 reduced_to: 11 - 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