# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07ec64a3-626a-4e8c-aed4-387f5959f9e4/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 Cs3P7 / P4_1 (76) / materials id 541113](https://mdr.nims.go.jp/datasets/c7c4ad5a-887d-4860-a593-376dc5195101) ## 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: "P4_1" number: 76 Hall_symbol: "P 4w"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.010004920000000, -0.000000030000000, 0.000000000000000 ] # a - [ 0.000000030000000, 9.010004920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.541161540000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.743546690000000, 0.375354730000000, 0.999247300000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.624645270000000, 0.743546690000000, 0.249247300000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.375354730000000, 0.256453310000000, 0.749247300000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.256453310000000, 0.624645270000000, 0.499247300000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.415731240000000, 0.734765200000000, 0.839343520000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.265234800000000, 0.415731240000000, 0.089343520000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.734765200000000, 0.584268760000000, 0.589343520000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.584268760000000, 0.265234800000000, 0.339343520000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.017820350000000, 0.829817690000000, 0.997592550000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.170182310000000, 0.017820350000000, 0.247592550000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.829817690000000, 0.982179650000000, 0.747592550000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.982179650000000, 0.170182310000000, 0.497592550000000 ] mass: 132.905452 - symbol: P # 13 coordinates: [ 0.787951450000000, 0.608362230000000, 0.811893200000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.391637770000000, 0.787951450000000, 0.061893200000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.608362230000000, 0.212048550000000, 0.561893200000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.212048550000000, 0.391637770000000, 0.311893200000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.441362110000000, 0.095275540000000, 0.942161320000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.904724460000000, 0.441362110000000, 0.192161320000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.095275540000000, 0.558637890000000, 0.692161320000000 ] mass: 30.973762 - 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symbol: P # 40 coordinates: [ 0.994151070000000, 0.709372180000000, 0.338960040000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.110987730736999, -0.000000000369548, 0.000000000000000 ] # a* - [ 0.000000000369548, 0.110987730736999, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.060455246602954 ] # c*unit_cell: lattice: - [ 9.010004920000000, -0.000000030000000, 0.000000000000000 ] # a - [ 0.000000030000000, 9.010004920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.541161540000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.743546690000000, 0.375354730000000, 0.999247300000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.624645270000000, 0.743546690000000, 0.249247300000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.375354730000000, 0.256453310000000, 0.749247300000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.256453310000000, 0.624645270000000, 0.499247300000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.415731240000000, 0.734765200000000, 0.839343520000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.265234800000000, 0.415731240000000, 0.089343520000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.734765200000000, 0.584268760000000, 0.589343520000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.584268760000000, 0.265234800000000, 0.339343520000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.017820350000000, 0.829817690000000, 0.997592550000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.170182310000000, 0.017820350000000, 0.247592550000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.829817690000000, 0.982179650000000, 0.747592550000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.982179650000000, 0.170182310000000, 0.497592550000000 ] mass: 132.905452 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.787951450000000, 0.608362230000000, 0.811893200000000 ] mass: 30.973762 reduced_to: 13 - 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