# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe6ec24b-017f-4af3-aee6-d8068e79f9bf/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 Cs3PSe4 / Pnma (62) / materials id 583193](https://mdr.nims.go.jp/datasets/e653d5d5-931e-40c7-be7d-f918dc3da753) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.840416899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.845747380000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.965287480000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.844028830000000, 0.750000000000000, 0.407639100000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.155971170000000, 0.250000000000000, 0.592360900000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.344028830000000, 0.750000000000000, 0.092360900000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.537473330000000, 0.960382410000000, 0.700709670000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.462526670000000, 0.039617590000000, 0.299290330000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.655971170000000, 0.250000000000000, 0.907639100000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.962526670000000, 0.039617590000000, 0.200709670000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.462526670000000, 0.460382410000000, 0.299290330000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.962526670000000, 0.460382410000000, 0.200709670000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.537473330000000, 0.539617590000000, 0.700709670000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.037473330000000, 0.539617590000000, 0.799290330000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.037473330000000, 0.960382410000000, 0.799290330000000 ] mass: 132.905452 - symbol: P # 13 coordinates: [ 0.771351990000000, 0.750000000000000, 0.976122450000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.271351990000000, 0.750000000000000, 0.523877550000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.228648010000000, 0.250000000000000, 0.023877550000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.728648010000000, 0.250000000000000, 0.476122450000000 ] mass: 30.973762 - symbol: Se # 17 coordinates: [ 0.522150450000000, 0.250000000000000, 0.567264750000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.977849550000000, 0.750000000000000, 0.067264750000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.163457090000000, 0.905084380000000, 0.459891720000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.663457090000000, 0.594915620000000, 0.040108280000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.477849550000000, 0.750000000000000, 0.432735250000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.336542910000000, 0.094915620000000, 0.959891720000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.836542910000000, 0.405084380000000, 0.540108280000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.786932580000000, 0.750000000000000, 0.754703920000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.663457090000000, 0.905084380000000, 0.040108280000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.713067420000000, 0.250000000000000, 0.254703920000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.836542910000000, 0.094915620000000, 0.540108280000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.213067420000000, 0.250000000000000, 0.245296080000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.286932580000000, 0.750000000000000, 0.745296080000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.163457090000000, 0.594915620000000, 0.459891720000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.022150450000000, 0.250000000000000, 0.932735250000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.336542910000000, 0.405084380000000, 0.959891720000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.101621710763088, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084418480989082, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.100348334356331 ] # c*unit_cell: lattice: - [ 9.840416899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.845747380000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.965287480000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.844028830000000, 0.750000000000000, 0.407639100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.155971170000000, 0.250000000000000, 0.592360900000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.344028830000000, 0.750000000000000, 0.092360900000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.537473330000000, 0.960382410000000, 0.700709670000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.462526670000000, 0.039617590000000, 0.299290330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.655971170000000, 0.250000000000000, 0.907639100000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.962526670000000, 0.039617590000000, 0.200709670000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.462526670000000, 0.460382410000000, 0.299290330000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.962526670000000, 0.460382410000000, 0.200709670000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.537473330000000, 0.539617590000000, 0.700709670000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.037473330000000, 0.539617590000000, 0.799290330000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.037473330000000, 0.960382410000000, 0.799290330000000 ] mass: 132.905452 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.771351990000000, 0.750000000000000, 0.976122450000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.271351990000000, 0.750000000000000, 0.523877550000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.228648010000000, 0.250000000000000, 0.023877550000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.728648010000000, 0.250000000000000, 0.476122450000000 ] mass: 30.973762 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.522150450000000, 0.250000000000000, 0.567264750000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.977849550000000, 0.750000000000000, 0.067264750000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.163457090000000, 0.905084380000000, 0.459891720000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.663457090000000, 0.594915620000000, 0.040108280000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.477849550000000, 0.750000000000000, 0.432735250000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.336542910000000, 0.094915620000000, 0.959891720000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.836542910000000, 0.405084380000000, 0.540108280000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.786932580000000, 0.750000000000000, 0.754703920000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.663457090000000, 0.905084380000000, 0.040108280000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.713067420000000, 0.250000000000000, 0.254703920000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.836542910000000, 0.094915620000000, 0.540108280000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.213067420000000, 0.250000000000000, 0.245296080000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.286932580000000, 0.750000000000000, 0.745296080000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.163457090000000, 0.594915620000000, 0.459891720000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.022150450000000, 0.250000000000000, 0.932735250000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.336542910000000, 0.405084380000000, 0.959891720000000 ] mass: 78.960000 reduced_to: 32supercell: lattice: - [ 19.680833799999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.845747380000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.930574960000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.422014415000000, 0.750000000000000, 0.203819550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.922014415000000, 0.750000000000000, 0.203819550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.422014415000000, 0.750000000000000, 0.703819550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.922014415000000, 0.750000000000000, 0.703819550000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.077985585000000, 0.250000000000000, 0.296180450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.577985585000000, 0.250000000000000, 0.296180450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.077985585000000, 0.250000000000000, 0.796180450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.577985585000000, 0.250000000000000, 0.796180450000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.172014415000000, 0.750000000000000, 0.046180450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.672014415000000, 0.750000000000000, 0.046180450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.172014415000000, 0.750000000000000, 0.546180450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.672014415000000, 0.750000000000000, 0.546180450000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.268736665000000, 0.960382410000000, 0.350354835000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.768736665000000, 0.960382410000000, 0.350354835000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.268736665000000, 0.960382410000000, 0.850354835000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.768736665000000, 0.960382410000000, 0.850354835000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.231263335000000, 0.039617590000000, 0.149645165000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.731263335000000, 0.039617590000000, 0.149645165000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.231263335000000, 0.039617590000000, 0.649645165000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.731263335000000, 0.039617590000000, 0.649645165000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.327985585000000, 0.250000000000000, 0.453819550000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.827985585000000, 0.250000000000000, 0.453819550000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.327985585000000, 0.250000000000000, 0.953819550000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.827985585000000, 0.250000000000000, 0.953819550000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.481263335000000, 0.039617590000000, 0.100354835000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.981263335000000, 0.039617590000000, 0.100354835000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.481263335000000, 0.039617590000000, 0.600354835000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.981263335000000, 0.039617590000000, 0.600354835000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.231263335000000, 0.460382410000000, 0.149645165000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.731263335000000, 0.460382410000000, 0.149645165000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.231263335000000, 0.460382410000000, 0.649645165000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.731263335000000, 0.460382410000000, 0.649645165000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.481263335000000, 0.460382410000000, 0.100354835000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.981263335000000, 0.460382410000000, 0.100354835000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.481263335000000, 0.460382410000000, 0.600354835000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.981263335000000, 0.460382410000000, 0.600354835000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.268736665000000, 0.539617590000000, 0.350354835000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.768736665000000, 0.539617590000000, 0.350354835000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.268736665000000, 0.539617590000000, 0.850354835000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.768736665000000, 0.539617590000000, 0.850354835000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.018736665000000, 0.539617590000000, 0.399645165000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.518736665000000, 0.539617590000000, 0.399645165000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.018736665000000, 0.539617590000000, 0.899645165000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.518736665000000, 0.539617590000000, 0.899645165000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.018736665000000, 0.960382410000000, 0.399645165000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.518736665000000, 0.960382410000000, 0.399645165000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.018736665000000, 0.960382410000000, 0.899645165000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 48 coordinates: [ 0.518736665000000, 0.960382410000000, 0.899645165000000 ] mass: 132.905452 reduced_to: 45 - symbol: P # 49 coordinates: [ 0.385675995000000, 0.750000000000000, 0.488061225000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.885675995000000, 0.750000000000000, 0.488061225000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.385675995000000, 0.750000000000000, 0.988061225000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.885675995000000, 0.750000000000000, 0.988061225000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.135675995000000, 0.750000000000000, 0.261938775000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.635675995000000, 0.750000000000000, 0.261938775000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.135675995000000, 0.750000000000000, 0.761938775000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 56 coordinates: [ 0.635675995000000, 0.750000000000000, 0.761938775000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 57 coordinates: [ 0.114324005000000, 0.250000000000000, 0.011938775000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.614324005000000, 0.250000000000000, 0.011938775000000 ] mass: 30.973762 reduced_to: 57 - 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