# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a032f431-a75b-47c7-97fe-36c4683ca66e/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 CsYZnSe3 / Cmcm (63) / materials id 574620](https://mdr.nims.go.jp/datasets/1f7f54d1-13d1-4b6d-9021-627847344928) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.051220265000000, -7.893269560000000, 0.000000000000000 ] # a - [ 2.051220265000000, 7.893269560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.812939099999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.743638140000000, 0.256361860000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.256361860000000, 0.743638140000000, 0.750000000000000 ] mass: 132.905452 - symbol: Y # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Zn # 5 coordinates: [ 0.462584980000000, 0.537415020000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.537415020000000, 0.462584980000000, 0.750000000000000 ] mass: 65.380000 - symbol: Se # 7 coordinates: [ 0.381686970000000, 0.618313030000000, 0.059177980000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.942745260000000, 0.057254740000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.381686970000000, 0.618313030000000, 0.440822020000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.057254740000000, 0.942745260000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.618313030000000, 0.381686970000000, 0.940822020000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.618313030000000, 0.381686970000000, 0.559177980000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.243757342169199, -0.063345106384534, 0.000000000000000 ] # a* - [ 0.243757342169199, 0.063345106384534, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.092481793409897 ] # c*unit_cell: lattice: - [ 4.102440530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.786539120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.812939099999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.756361860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.743638140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.256361860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.243638140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Y # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 6 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.537415020000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.962584980000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 10 - 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symbol: Se # 20 coordinates: [ 0.000000000000000, 0.057254740000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.500000000000000, 0.118313030000000, 0.440822020000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.442745260000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.000000000000000, 0.381686970000000, 0.940822020000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.000000000000000, 0.381686970000000, 0.559177980000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 12.307321590000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.786539120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.625878199999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.756361860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.756361860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.756361860000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.756361860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.756361860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.756361860000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.743638140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.743638140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.743638140000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.743638140000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.743638140000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 7 - 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symbol: Y # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 31 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.537415020000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.333333333333333, 0.537415020000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.666666666666667, 0.537415020000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.000000000000000, 0.537415020000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.333333333333333, 0.537415020000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.537415020000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 55 coordinates: [ 0.166666666666667, 0.962584980000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.962584980000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.833333333333333, 0.962584980000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.166666666666667, 0.962584980000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.962584980000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.833333333333333, 0.962584980000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.166666666666667, 0.037415020000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.037415020000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 63 coordinates: [ 0.833333333333333, 0.037415020000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 64 coordinates: [ 0.166666666666667, 0.037415020000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 65 coordinates: [ 0.500000000000000, 0.037415020000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 66 coordinates: [ 0.833333333333333, 0.037415020000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.462584980000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.333333333333333, 0.462584980000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.666666666666667, 0.462584980000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.000000000000000, 0.462584980000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.333333333333333, 0.462584980000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.666666666666667, 0.462584980000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.618313030000000, 0.029588990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.618313030000000, 0.029588990000000 ] mass: 78.960000 reduced_to: 73 - 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symbol: Se # 93 coordinates: [ 0.666666666666667, 0.942745260000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.942745260000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.942745260000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.942745260000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.166666666666667, 0.881686970000000, 0.470411010000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.500000000000000, 0.881686970000000, 0.470411010000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.833333333333333, 0.881686970000000, 0.470411010000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.166666666666667, 0.881686970000000, 0.970411010000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.500000000000000, 0.881686970000000, 0.970411010000000 ] mass: 78.960000 reduced_to: 97 - 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symbol: Se # 111 coordinates: [ 0.833333333333333, 0.118313030000000, 0.029588990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.166666666666667, 0.118313030000000, 0.529588990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.500000000000000, 0.118313030000000, 0.529588990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 114 coordinates: [ 0.833333333333333, 0.118313030000000, 0.529588990000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.057254740000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.057254740000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.057254740000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 118 coordinates: [ 0.000000000000000, 0.057254740000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 119 coordinates: [ 0.333333333333333, 0.057254740000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 120 coordinates: [ 0.666666666666667, 0.057254740000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 121 coordinates: [ 0.166666666666667, 0.118313030000000, 0.220411010000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 122 coordinates: [ 0.500000000000000, 0.118313030000000, 0.220411010000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 123 coordinates: [ 0.833333333333333, 0.118313030000000, 0.220411010000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 124 coordinates: [ 0.166666666666667, 0.118313030000000, 0.720411010000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 125 coordinates: [ 0.500000000000000, 0.118313030000000, 0.720411010000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 126 coordinates: [ 0.833333333333333, 0.118313030000000, 0.720411010000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 127 coordinates: [ 0.166666666666667, 0.442745260000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 128 coordinates: [ 0.500000000000000, 0.442745260000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 91 - 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