# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db7d566c-6351-4e90-b7b0-c0dd06627fa6/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 CsPH3O3F / P2_1/c (14) / materials id 574928](https://mdr.nims.go.jp/datasets/2122990a-b536-4fe5-8f53-ad317e0a620e) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.555138210000000, 0.000000000000000, -0.004620010000000 ] # a - [ 0.000000000000000, 4.844419480000000, 0.000000000000000 ] # b - [ -0.935153510000000, 0.000000000000000, 18.405019119999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.220576810000000, 0.340745760000000, 0.417101070000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.779423190000000, 0.659254240000000, 0.582898930000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.779423190000000, 0.840745760000000, 0.082898930000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.220576810000000, 0.159254240000000, 0.917101070000000 ] mass: 132.905452 - symbol: P # 5 coordinates: [ 0.701941240000000, 0.789171390000000, 0.323756480000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.298058760000000, 0.210828610000000, 0.676243520000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.701941240000000, 0.710828610000000, 0.823756480000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.298058760000000, 0.289171390000000, 0.176243520000000 ] mass: 30.973762 - symbol: H # 9 coordinates: [ 0.322177730000000, 0.923552660000000, 0.250026500000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.240764290000000, 0.525028300000000, 0.059301390000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.322177730000000, 0.576447340000000, 0.750026500000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.759235710000000, 0.025028300000000, 0.440698610000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.818441110000000, 0.961709460000000, 0.274411740000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.677822270000000, 0.076447340000000, 0.749973500000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.818441110000000, 0.538290540000000, 0.774411740000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.181558890000000, 0.038290540000000, 0.725588260000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.759235710000000, 0.474971700000000, 0.940698610000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.240764290000000, 0.974971700000000, 0.559301390000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.181558890000000, 0.461709460000000, 0.225588260000000 ] mass: 1.007940 - 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symbol: O # 27 coordinates: [ 0.432131750000000, 0.848671810000000, 0.317311780000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.236058430000000, 0.985982150000000, 0.198944930000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.236058430000000, 0.514017850000000, 0.698944930000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.763941570000000, 0.014017850000000, 0.801055070000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.180128180000000, 0.330243750000000, 0.100231260000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.819871820000000, 0.830243750000000, 0.399768740000000 ] mass: 15.999400 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.722021030000000, 0.309519400000000, 0.978667570000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.277978970000000, 0.809519400000000, 0.521332430000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.277978970000000, 0.690480600000000, 0.021332430000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.722021030000000, 0.190480600000000, 0.478667570000000 ] mass: 18.998403 reduced_to: 36supercell: lattice: - [ 11.110276420000000, 0.000000000000000, -0.009240020000000 ] # a - [ 0.000000000000000, 9.688838960000000, 0.000000000000000 ] # b - [ -0.935153510000000, 0.000000000000000, 18.405019119999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.110288405000000, 0.170372880000000, 0.417101070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.610288405000000, 0.170372880000000, 0.417101070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.110288405000000, 0.670372880000000, 0.417101070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.610288405000000, 0.670372880000000, 0.417101070000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.389711595000000, 0.329627120000000, 0.582898930000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.889711595000000, 0.329627120000000, 0.582898930000000 ] mass: 132.905452 reduced_to: 5 - 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