# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8d4b610-05e5-4449-8f50-5191fb9dc12b/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 CuBiS2 / Pnma (62) / materials id 22982](https://mdr.nims.go.jp/datasets/dd92896f-c4b1-4e9e-bf6b-b15fac9e86d5) ## 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: - [ 6.177190840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.883896150000000, 0.000000000000000 ] # b - 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symbol: S # 62 coordinates: [ 0.931055045000000, 0.687500000000000, 0.901414990000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.431055045000000, 0.937500000000000, 0.901414990000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.931055045000000, 0.937500000000000, 0.901414990000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.123041440000000, 0.062500000000000, 0.670537220000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.623041440000000, 0.062500000000000, 0.670537220000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.123041440000000, 0.312500000000000, 0.670537220000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.623041440000000, 0.312500000000000, 0.670537220000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.123041440000000, 0.562500000000000, 0.670537220000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.623041440000000, 0.562500000000000, 0.670537220000000 ] mass: 63.546000 reduced_to: 65 - 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symbol: Cu # 80 coordinates: [ 0.873041440000000, 0.812500000000000, 0.829462780000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.376958560000000, 0.187500000000000, 0.329462780000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.876958560000000, 0.187500000000000, 0.329462780000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.376958560000000, 0.437500000000000, 0.329462780000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.876958560000000, 0.437500000000000, 0.329462780000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.376958560000000, 0.687500000000000, 0.329462780000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.876958560000000, 0.687500000000000, 0.329462780000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.376958560000000, 0.937500000000000, 0.329462780000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.876958560000000, 0.937500000000000, 0.329462780000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.126958560000000, 0.187500000000000, 0.170537220000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.626958560000000, 0.187500000000000, 0.170537220000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.126958560000000, 0.437500000000000, 0.170537220000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.626958560000000, 0.437500000000000, 0.170537220000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.126958560000000, 0.687500000000000, 0.170537220000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.626958560000000, 0.687500000000000, 0.170537220000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.126958560000000, 0.937500000000000, 0.170537220000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.626958560000000, 0.937500000000000, 0.170537220000000 ] mass: 63.546000 reduced_to: 89 - symbol: Bi # 97 coordinates: [ 0.364385220000000, 0.062500000000000, 0.058814760000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.864385220000000, 0.062500000000000, 0.058814760000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.364385220000000, 0.312500000000000, 0.058814760000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.864385220000000, 0.312500000000000, 0.058814760000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.364385220000000, 0.562500000000000, 0.058814760000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.864385220000000, 0.562500000000000, 0.058814760000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.364385220000000, 0.812500000000000, 0.058814760000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 104 coordinates: [ 0.864385220000000, 0.812500000000000, 0.058814760000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 105 coordinates: [ 0.135614780000000, 0.187500000000000, 0.941185240000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 106 coordinates: [ 0.635614780000000, 0.187500000000000, 0.941185240000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 107 coordinates: [ 0.135614780000000, 0.437500000000000, 0.941185240000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 108 coordinates: [ 0.635614780000000, 0.437500000000000, 0.941185240000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 109 coordinates: [ 0.135614780000000, 0.687500000000000, 0.941185240000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 110 coordinates: [ 0.635614780000000, 0.687500000000000, 0.941185240000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 111 coordinates: [ 0.135614780000000, 0.937500000000000, 0.941185240000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 112 coordinates: [ 0.635614780000000, 0.937500000000000, 0.941185240000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 113 coordinates: [ 0.114385220000000, 0.062500000000000, 0.441185240000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 114 coordinates: [ 0.614385220000000, 0.062500000000000, 0.441185240000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 115 coordinates: [ 0.114385220000000, 0.312500000000000, 0.441185240000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 116 coordinates: [ 0.614385220000000, 0.312500000000000, 0.441185240000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 117 coordinates: [ 0.114385220000000, 0.562500000000000, 0.441185240000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 118 coordinates: [ 0.614385220000000, 0.562500000000000, 0.441185240000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 119 coordinates: [ 0.114385220000000, 0.812500000000000, 0.441185240000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 120 coordinates: [ 0.614385220000000, 0.812500000000000, 0.441185240000000 ] mass: 208.980400 reduced_to: 113 - symbol: Bi # 121 coordinates: [ 0.385614780000000, 0.187500000000000, 0.558814760000000 ] mass: 208.980400 reduced_to: 121 - symbol: Bi # 122 coordinates: [ 0.885614780000000, 0.187500000000000, 0.558814760000000 ] mass: 208.980400 reduced_to: 121 - 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