# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d5c72d4-797b-4a6e-84c8-6fd33e607d31/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 YCuS2 / Pnma (62) / materials id 10533](https://mdr.nims.go.jp/datasets/8125b0d6-c994-4a48-8916-f7e4b9381b2f) ## 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:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.267917760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.892417900000000, 0.000000000000000 ] # b - 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symbol: Cu # 81 coordinates: [ 0.541488180000000, 0.187500000000000, 0.435566945000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.541488180000000, 0.437500000000000, 0.435566945000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.541488180000000, 0.687500000000000, 0.435566945000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.541488180000000, 0.937500000000000, 0.435566945000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.541488180000000, 0.187500000000000, 0.935566945000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.541488180000000, 0.437500000000000, 0.935566945000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.541488180000000, 0.687500000000000, 0.935566945000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.541488180000000, 0.937500000000000, 0.935566945000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.958511820000000, 0.062500000000000, 0.185566945000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.958511820000000, 0.312500000000000, 0.185566945000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.958511820000000, 0.562500000000000, 0.185566945000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.958511820000000, 0.812500000000000, 0.185566945000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.958511820000000, 0.062500000000000, 0.685566945000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.958511820000000, 0.312500000000000, 0.685566945000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.958511820000000, 0.562500000000000, 0.685566945000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.958511820000000, 0.812500000000000, 0.685566945000000 ] mass: 63.546000 reduced_to: 89 - symbol: Y # 97 coordinates: [ 0.632763370000000, 0.062500000000000, 0.251366630000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 98 coordinates: [ 0.632763370000000, 0.312500000000000, 0.251366630000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 99 coordinates: [ 0.632763370000000, 0.562500000000000, 0.251366630000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 100 coordinates: [ 0.632763370000000, 0.812500000000000, 0.251366630000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 101 coordinates: [ 0.632763370000000, 0.062500000000000, 0.751366630000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 102 coordinates: [ 0.632763370000000, 0.312500000000000, 0.751366630000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 103 coordinates: [ 0.632763370000000, 0.562500000000000, 0.751366630000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 104 coordinates: [ 0.632763370000000, 0.812500000000000, 0.751366630000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 105 coordinates: [ 0.367236630000000, 0.187500000000000, 0.248633370000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 106 coordinates: [ 0.367236630000000, 0.437500000000000, 0.248633370000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 107 coordinates: [ 0.367236630000000, 0.687500000000000, 0.248633370000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 108 coordinates: [ 0.367236630000000, 0.937500000000000, 0.248633370000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 109 coordinates: [ 0.367236630000000, 0.187500000000000, 0.748633370000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 110 coordinates: [ 0.367236630000000, 0.437500000000000, 0.748633370000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 111 coordinates: [ 0.367236630000000, 0.687500000000000, 0.748633370000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 112 coordinates: [ 0.367236630000000, 0.937500000000000, 0.748633370000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 113 coordinates: [ 0.867236630000000, 0.187500000000000, 0.001366630000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 114 coordinates: [ 0.867236630000000, 0.437500000000000, 0.001366630000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 115 coordinates: [ 0.867236630000000, 0.687500000000000, 0.001366630000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 116 coordinates: [ 0.867236630000000, 0.937500000000000, 0.001366630000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 117 coordinates: [ 0.867236630000000, 0.187500000000000, 0.501366630000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 118 coordinates: [ 0.867236630000000, 0.437500000000000, 0.501366630000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 119 coordinates: [ 0.867236630000000, 0.687500000000000, 0.501366630000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 120 coordinates: [ 0.867236630000000, 0.937500000000000, 0.501366630000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 121 coordinates: [ 0.132763370000000, 0.062500000000000, 0.498633370000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 122 coordinates: [ 0.132763370000000, 0.312500000000000, 0.498633370000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 123 coordinates: [ 0.132763370000000, 0.562500000000000, 0.498633370000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 124 coordinates: [ 0.132763370000000, 0.812500000000000, 0.498633370000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 125 coordinates: [ 0.132763370000000, 0.062500000000000, 0.998633370000000 ] mass: 88.905850 reduced_to: 121 - 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