# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e14ea16-7e91-4d8a-9da0-e5c4efc03076/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 Cs4Zr3Se14 / C2/c (15) / materials id 768674](https://mdr.nims.go.jp/datasets/63e86846-a32e-4e61-863a-1d0f03f1ccba) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.229580745000000, -4.389107550000000, 0.113682420000000 ] # a - [ 11.229580745000000, 4.389107550000000, 0.113682420000000 ] # b - [ -5.405150000000000, 0.000000000000000, 13.489762349999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.379328420000000, 0.022408140000000, 0.606902010000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.022408140000000, 0.379328420000000, 0.106902010000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.690191130000000, 0.182965130000000, 0.848980450000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.182965130000000, 0.690191130000000, 0.348980450000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.817034870000000, 0.309808870000000, 0.651019550000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.309808870000000, 0.817034870000000, 0.151019550000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.977591860000000, 0.620671580000000, 0.893097990000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.620671580000000, 0.977591860000000, 0.393097990000000 ] mass: 132.905452 - symbol: Zr # 9 coordinates: [ 0.076859030000000, 0.588600430000000, 0.584447640000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.588600430000000, 0.076859030000000, 0.084447640000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.242389190000000, 0.757610810000000, 0.750000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.757610810000000, 0.242389190000000, 0.250000000000000 ] mass: 91.224000 - symbol: Zr # 13 coordinates: [ 0.411399570000000, 0.923140970000000, 0.915552360000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.923140970000000, 0.411399570000000, 0.415552360000000 ] mass: 91.224000 - symbol: Se # 15 coordinates: [ 0.094290260000000, 0.065242300000000, 0.867671240000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.157284690000000, 0.194584970000000, 0.834349000000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.065242300000000, 0.094290260000000, 0.367671240000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.997783680000000, 0.438265420000000, 0.603769580000000 ] mass: 78.960000 - 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symbol: Se # 83 coordinates: [ 0.324065170000000, 0.481349860000000, 0.165651000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 84 coordinates: [ 0.420233720000000, 0.514523980000000, 0.132328760000000 ] mass: 78.960000 reduced_to: 56supercell: lattice: - [ 22.459161490000000, 0.000000000000000, 0.227364840000000 ] # a - [ 0.000000000000000, 8.778215100000001, 0.000000000000000 ] # b - [ -5.405150000000000, 0.000000000000000, 13.489762349999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.700868280000000, 0.321539860000000, 0.606902010000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.700868280000000, 0.678460140000000, 0.106902010000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.936578130000000, 0.246387000000000, 0.848980450000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.936578130000000, 0.753613000000000, 0.348980450000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.563421870000000, 0.746387000000000, 0.651019550000000 ] mass: 132.905452 reduced_to: 5 - 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