# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/892dba91-005d-4c21-96ff-887ee901cce7/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 CuSbS2 / Pnma (62) / materials id 4468](https://mdr.nims.go.jp/datasets/9c8a2984-f50e-4aa2-b1eb-d7783ba7ad6e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.016122620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.760202090000000, 0.000000000000000 ] # b - 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symbol: S # 62 coordinates: [ 0.689536425000000, 0.562500000000000, 0.322794280000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.189536425000000, 0.812500000000000, 0.322794280000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.689536425000000, 0.812500000000000, 0.322794280000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.126473765000000, 0.062500000000000, 0.171965350000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.626473765000000, 0.062500000000000, 0.171965350000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.126473765000000, 0.312500000000000, 0.171965350000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.626473765000000, 0.312500000000000, 0.171965350000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.126473765000000, 0.562500000000000, 0.171965350000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.626473765000000, 0.562500000000000, 0.171965350000000 ] mass: 63.546000 reduced_to: 65 - 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symbol: Cu # 80 coordinates: [ 0.876473765000000, 0.812500000000000, 0.328034650000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.373526235000000, 0.187500000000000, 0.828034650000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.873526235000000, 0.187500000000000, 0.828034650000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.373526235000000, 0.437500000000000, 0.828034650000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.873526235000000, 0.437500000000000, 0.828034650000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.373526235000000, 0.687500000000000, 0.828034650000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.873526235000000, 0.687500000000000, 0.828034650000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.373526235000000, 0.937500000000000, 0.828034650000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.873526235000000, 0.937500000000000, 0.828034650000000 ] mass: 63.546000 reduced_to: 81 - 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symbol: Sb # 107 coordinates: [ 0.139517415000000, 0.437500000000000, 0.441854140000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.639517415000000, 0.437500000000000, 0.441854140000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.139517415000000, 0.687500000000000, 0.441854140000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.639517415000000, 0.687500000000000, 0.441854140000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.139517415000000, 0.937500000000000, 0.441854140000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.639517415000000, 0.937500000000000, 0.441854140000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.110482585000000, 0.062500000000000, 0.941854140000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.610482585000000, 0.062500000000000, 0.941854140000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.110482585000000, 0.312500000000000, 0.941854140000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.610482585000000, 0.312500000000000, 0.941854140000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.110482585000000, 0.562500000000000, 0.941854140000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.610482585000000, 0.562500000000000, 0.941854140000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.110482585000000, 0.812500000000000, 0.941854140000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.610482585000000, 0.812500000000000, 0.941854140000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.389517415000000, 0.187500000000000, 0.058145860000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.889517415000000, 0.187500000000000, 0.058145860000000 ] mass: 121.760000 reduced_to: 121 - 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