# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f62a21f-fe91-449b-9d29-7c0a3bdc074d/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 CsCeCuS3 / Cmcm (63) / materials id 510569](https://mdr.nims.go.jp/datasets/2cc9b86a-3868-4112-af64-31529d22ddce) ## 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: - [ 1.997512560000000, -7.502298455000000, 0.000000000000000 ] # a - [ 1.997512560000000, 7.502298455000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.301614109999999 ] # c points: - symbol: Ce # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.116000 - symbol: Ce # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 - symbol: Cu # 3 coordinates: [ 0.467933390000000, 0.532066610000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.532066610000000, 0.467933390000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cs # 5 coordinates: [ 0.740588040000000, 0.259411960000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.259411960000000, 0.740588040000000, 0.250000000000000 ] mass: 132.905452 - symbol: S # 7 coordinates: [ 0.053457650000000, 0.946542350000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.946542350000000, 0.053457650000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.613955540000000, 0.386044460000000, 0.436221480000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.386044460000000, 0.613955540000000, 0.563778520000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.386044460000000, 0.613955540000000, 0.936221480000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.613955540000000, 0.386044460000000, 0.063778520000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.250311317191417, -0.066646242214847, 0.000000000000000 ] # a* - [ 0.250311317191417, 0.066646242214847, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097072166489840 ] # c*unit_cell: lattice: - [ 3.995025120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.004596910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.301614109999999 ] # c points: - symbol: Ce # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 2 - symbol: Ce # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.032066610000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.467933390000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.532066610000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.967933390000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.259411960000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.240588040000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.759411960000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.740588040000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.500000000000000, 0.446542350000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.053457650000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.386044460000000, 0.436221480000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.113955540000000, 0.563778520000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.500000000000000, 0.113955540000000, 0.936221480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.386044460000000, 0.063778520000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.946542350000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 20 coordinates: [ 0.500000000000000, 0.553457650000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 21 coordinates: [ 0.500000000000000, 0.886044460000000, 0.436221480000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.613955540000000, 0.563778520000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.613955540000000, 0.936221480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.500000000000000, 0.886044460000000, 0.063778520000000 ] mass: 32.065000 reduced_to: 18supercell: lattice: - [ 11.985075360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.004596910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.603228219999998 ] # c points: - symbol: Ce # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 5 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 6 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 8 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 9 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 16 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 18 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 140.116000 reduced_to: 1 - symbol: Ce # 19 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 21 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Ce # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 140.116000 reduced_to: 7 - symbol: Cu # 25 coordinates: [ 0.166666666666667, 0.032066610000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.032066610000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.833333333333333, 0.032066610000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.166666666666667, 0.032066610000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.500000000000000, 0.032066610000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.833333333333333, 0.032066610000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.467933390000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.333333333333333, 0.467933390000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.666666666666667, 0.467933390000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.467933390000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.333333333333333, 0.467933390000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.666666666666667, 0.467933390000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.532066610000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 38 coordinates: [ 0.333333333333333, 0.532066610000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 39 coordinates: [ 0.666666666666667, 0.532066610000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 40 coordinates: [ 0.000000000000000, 0.532066610000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 41 coordinates: [ 0.333333333333333, 0.532066610000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 42 coordinates: [ 0.666666666666667, 0.532066610000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 43 coordinates: [ 0.166666666666667, 0.967933390000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.967933390000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 45 coordinates: [ 0.833333333333333, 0.967933390000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 46 coordinates: [ 0.166666666666667, 0.967933390000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 47 coordinates: [ 0.500000000000000, 0.967933390000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 48 coordinates: [ 0.833333333333333, 0.967933390000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cs # 49 coordinates: [ 0.000000000000000, 0.259411960000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.333333333333333, 0.259411960000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.666666666666667, 0.259411960000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.000000000000000, 0.259411960000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.333333333333333, 0.259411960000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.666666666666667, 0.259411960000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 55 coordinates: [ 0.166666666666667, 0.240588040000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.500000000000000, 0.240588040000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.833333333333333, 0.240588040000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 58 coordinates: [ 0.166666666666667, 0.240588040000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 59 coordinates: [ 0.500000000000000, 0.240588040000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 60 coordinates: [ 0.833333333333333, 0.240588040000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.166666666666667, 0.759411960000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 62 coordinates: [ 0.500000000000000, 0.759411960000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 63 coordinates: [ 0.833333333333333, 0.759411960000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 64 coordinates: [ 0.166666666666667, 0.759411960000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 65 coordinates: [ 0.500000000000000, 0.759411960000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 66 coordinates: [ 0.833333333333333, 0.759411960000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 67 coordinates: [ 0.000000000000000, 0.740588040000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.333333333333333, 0.740588040000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.666666666666667, 0.740588040000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.000000000000000, 0.740588040000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.333333333333333, 0.740588040000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.666666666666667, 0.740588040000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 55 - symbol: S # 73 coordinates: [ 0.166666666666667, 0.446542350000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.446542350000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - 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symbol: S # 102 coordinates: [ 0.833333333333333, 0.113955540000000, 0.968110740000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.386044460000000, 0.031889260000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.386044460000000, 0.031889260000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.386044460000000, 0.031889260000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.386044460000000, 0.531889260000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.386044460000000, 0.531889260000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.386044460000000, 0.531889260000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 109 coordinates: [ 0.000000000000000, 0.946542350000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.333333333333333, 0.946542350000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.666666666666667, 0.946542350000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.000000000000000, 0.946542350000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 113 coordinates: [ 0.333333333333333, 0.946542350000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 114 coordinates: [ 0.666666666666667, 0.946542350000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 115 coordinates: [ 0.166666666666667, 0.553457650000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 116 coordinates: [ 0.500000000000000, 0.553457650000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 117 coordinates: [ 0.833333333333333, 0.553457650000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 118 coordinates: [ 0.166666666666667, 0.553457650000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 119 coordinates: [ 0.500000000000000, 0.553457650000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 120 coordinates: [ 0.833333333333333, 0.553457650000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 121 coordinates: [ 0.166666666666667, 0.886044460000000, 0.218110740000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 122 coordinates: [ 0.500000000000000, 0.886044460000000, 0.218110740000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 123 coordinates: [ 0.833333333333333, 0.886044460000000, 0.218110740000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 124 coordinates: [ 0.166666666666667, 0.886044460000000, 0.718110740000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 125 coordinates: [ 0.500000000000000, 0.886044460000000, 0.718110740000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 126 coordinates: [ 0.833333333333333, 0.886044460000000, 0.718110740000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 127 coordinates: [ 0.000000000000000, 0.613955540000000, 0.281889260000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 128 coordinates: [ 0.333333333333333, 0.613955540000000, 0.281889260000000 ] mass: 32.065000 reduced_to: 91 - 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