# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a8caef2-26c5-4c31-8c83-269fdd210138/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 CsBi3Se5 / Pnma (62) / materials id 567928](https://mdr.nims.go.jp/datasets/0074f3e9-74d4-46a4-a9b8-de7ba8791cb2) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 22.582631200000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.140627530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.359868799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.786747730000000, 0.250000000000000, 0.989922140000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.713252270000000, 0.750000000000000, 0.489922140000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.213252270000000, 0.750000000000000, 0.010077860000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.286747730000000, 0.250000000000000, 0.510077860000000 ] mass: 132.905452 - symbol: Bi # 5 coordinates: [ 0.621988810000000, 0.750000000000000, 0.803315580000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.073427200000000, 0.250000000000000, 0.408133110000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.378011190000000, 0.250000000000000, 0.196684420000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.926572800000000, 0.750000000000000, 0.591866890000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.573427200000000, 0.250000000000000, 0.091866890000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.475299270000000, 0.250000000000000, 0.636263700000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.878011190000000, 0.250000000000000, 0.303315580000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.975299270000000, 0.250000000000000, 0.863736300000000 ] mass: 208.980400 - symbol: Bi # 13 coordinates: [ 0.426572800000000, 0.750000000000000, 0.908133110000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.121988810000000, 0.750000000000000, 0.696684420000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.524700730000000, 0.750000000000000, 0.363736300000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.024700730000000, 0.750000000000000, 0.136263700000000 ] mass: 208.980400 - symbol: Se # 17 coordinates: [ 0.198522730000000, 0.250000000000000, 0.753198400000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.479703290000000, 0.750000000000000, 0.138891190000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.611744400000000, 0.250000000000000, 0.306294610000000 ] mass: 78.960000 - 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[ 22.582631200000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.140627530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.359868799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.786747730000000, 0.250000000000000, 0.989922140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.713252270000000, 0.750000000000000, 0.489922140000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.213252270000000, 0.750000000000000, 0.010077860000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.286747730000000, 0.250000000000000, 0.510077860000000 ] mass: 132.905452 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.621988810000000, 0.750000000000000, 0.803315580000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.073427200000000, 0.250000000000000, 0.408133110000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.378011190000000, 0.250000000000000, 0.196684420000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.926572800000000, 0.750000000000000, 0.591866890000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.573427200000000, 0.250000000000000, 0.091866890000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.475299270000000, 0.250000000000000, 0.636263700000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.878011190000000, 0.250000000000000, 0.303315580000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.975299270000000, 0.250000000000000, 0.863736300000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.426572800000000, 0.750000000000000, 0.908133110000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.121988810000000, 0.750000000000000, 0.696684420000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.524700730000000, 0.750000000000000, 0.363736300000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.024700730000000, 0.750000000000000, 0.136263700000000 ] mass: 208.980400 reduced_to: 16 - 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symbol: Se # 26 coordinates: [ 0.301477270000000, 0.750000000000000, 0.253198400000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.845136530000000, 0.250000000000000, 0.527360390000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.345136530000000, 0.250000000000000, 0.972639610000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.888255600000000, 0.750000000000000, 0.806294610000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.154863470000000, 0.750000000000000, 0.472639610000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.111744400000000, 0.250000000000000, 0.193705390000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.698522730000000, 0.250000000000000, 0.746801600000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.654863470000000, 0.750000000000000, 0.027360390000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.801477270000000, 0.750000000000000, 0.246801600000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.388255600000000, 0.750000000000000, 0.693705390000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.020296710000000, 0.250000000000000, 0.638891190000000 ] mass: 78.960000 reduced_to: 36supercell: lattice: - [ 22.582631200000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.421882589999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.359868799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.786747730000000, 0.083333333333333, 0.989922140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.786747730000000, 0.416666666666667, 0.989922140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.786747730000000, 0.750000000000000, 0.989922140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.713252270000000, 0.250000000000000, 0.489922140000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.713252270000000, 0.583333333333333, 0.489922140000000 ] mass: 132.905452 reduced_to: 4 - 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