# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4228043a-2349-47d4-901a-e4c18bb7c166/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 RbCdAuS2 / Pcca (54) / materials id 558536](https://mdr.nims.go.jp/datasets/4f687719-ab74-464a-ad8d-67d12cf0253f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pcca" number: 54 Hall_symbol: "-P 2a 2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.758183150000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.587727290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.952390720000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.711889990000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.711889990000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.288110010000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.288110010000000, 0.750000000000000 ] mass: 85.467800 - symbol: Cd # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.102826740000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.000000000000000, 0.602826740000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.397173260000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.897173260000000 ] mass: 112.411000 - symbol: Au # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.857942880000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.142057120000000 ] mass: 196.966569 - symbol: Au # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.357942880000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.642057120000000 ] mass: 196.966569 - symbol: S # 13 coordinates: [ 0.364165520000000, 0.800102620000000, 0.854376380000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.864165520000000, 0.800102620000000, 0.145623620000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.135834480000000, 0.199897380000000, 0.854376380000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.135834480000000, 0.800102620000000, 0.354376380000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.864165520000000, 0.199897380000000, 0.645623620000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.635834480000000, 0.199897380000000, 0.145623620000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.635834480000000, 0.800102620000000, 0.645623620000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.364165520000000, 0.199897380000000, 0.354376380000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.072684015694325, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.178963637289464, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143835414359451 ] # c*unit_cell: lattice: - [ 13.758183150000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.587727290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.952390720000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.711889990000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.711889990000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.288110010000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.288110010000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.102826740000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.000000000000000, 0.602826740000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.397173260000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.897173260000000 ] mass: 112.411000 reduced_to: 8 - symbol: Au # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.857942880000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.142057120000000 ] mass: 196.966569 reduced_to: 10 - symbol: Au # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.357942880000000 ] mass: 196.966569 reduced_to: 11 - symbol: Au # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.642057120000000 ] mass: 196.966569 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.364165520000000, 0.800102620000000, 0.854376380000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.864165520000000, 0.800102620000000, 0.145623620000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.135834480000000, 0.199897380000000, 0.854376380000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.135834480000000, 0.800102620000000, 0.354376380000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.864165520000000, 0.199897380000000, 0.645623620000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.635834480000000, 0.199897380000000, 0.145623620000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.635834480000000, 0.800102620000000, 0.645623620000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.364165520000000, 0.199897380000000, 0.354376380000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 13.758183150000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.763181870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.904781440000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.237296663333333, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.570629996666667, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.903963330000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.237296663333333, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.570629996666667, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.903963330000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.237296663333333, 0.375000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.000000000000000, 0.570629996666667, 0.375000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.903963330000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.237296663333333, 0.875000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 11 coordinates: [ 0.000000000000000, 0.570629996666667, 0.875000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 12 coordinates: [ 0.000000000000000, 0.903963330000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.096036670000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.000000000000000, 0.429370003333333, 0.125000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.000000000000000, 0.762703336666667, 0.125000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.000000000000000, 0.096036670000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.000000000000000, 0.429370003333333, 0.625000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.000000000000000, 0.762703336666667, 0.625000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.500000000000000, 0.096036670000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.500000000000000, 0.429370003333333, 0.375000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.762703336666667, 0.375000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 22 coordinates: [ 0.500000000000000, 0.096036670000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 23 coordinates: [ 0.500000000000000, 0.429370003333333, 0.875000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.500000000000000, 0.762703336666667, 0.875000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Cd # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.051413370000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.250000000000000, 0.333333333333333, 0.051413370000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.250000000000000, 0.666666666666667, 0.051413370000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.250000000000000, 0.000000000000000, 0.551413370000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.250000000000000, 0.333333333333333, 0.551413370000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 30 coordinates: [ 0.250000000000000, 0.666666666666667, 0.551413370000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.301413370000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.250000000000000, 0.333333333333333, 0.301413370000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 33 coordinates: [ 0.250000000000000, 0.666666666666667, 0.301413370000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.801413370000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 35 coordinates: [ 0.250000000000000, 0.333333333333333, 0.801413370000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 36 coordinates: [ 0.250000000000000, 0.666666666666667, 0.801413370000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 37 coordinates: [ 0.750000000000000, 0.000000000000000, 0.198586630000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.750000000000000, 0.333333333333333, 0.198586630000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.750000000000000, 0.666666666666667, 0.198586630000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.750000000000000, 0.000000000000000, 0.698586630000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.750000000000000, 0.333333333333333, 0.698586630000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 42 coordinates: [ 0.750000000000000, 0.666666666666667, 0.698586630000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 43 coordinates: [ 0.750000000000000, 0.000000000000000, 0.448586630000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 44 coordinates: [ 0.750000000000000, 0.333333333333333, 0.448586630000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 45 coordinates: [ 0.750000000000000, 0.666666666666667, 0.448586630000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.948586630000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 47 coordinates: [ 0.750000000000000, 0.333333333333333, 0.948586630000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 48 coordinates: [ 0.750000000000000, 0.666666666666667, 0.948586630000000 ] mass: 112.411000 reduced_to: 43 - symbol: Au # 49 coordinates: [ 0.250000000000000, 0.166666666666667, 0.428971440000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.250000000000000, 0.500000000000000, 0.428971440000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.250000000000000, 0.833333333333333, 0.428971440000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.250000000000000, 0.166666666666667, 0.928971440000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.928971440000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 54 coordinates: [ 0.250000000000000, 0.833333333333333, 0.928971440000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 55 coordinates: [ 0.750000000000000, 0.166666666666667, 0.071028560000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.071028560000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 57 coordinates: [ 0.750000000000000, 0.833333333333333, 0.071028560000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 58 coordinates: [ 0.750000000000000, 0.166666666666667, 0.571028560000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 59 coordinates: [ 0.750000000000000, 0.500000000000000, 0.571028560000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 60 coordinates: [ 0.750000000000000, 0.833333333333333, 0.571028560000000 ] mass: 196.966569 reduced_to: 55 - symbol: Au # 61 coordinates: [ 0.250000000000000, 0.166666666666667, 0.178971440000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.250000000000000, 0.500000000000000, 0.178971440000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 63 coordinates: [ 0.250000000000000, 0.833333333333333, 0.178971440000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 64 coordinates: [ 0.250000000000000, 0.166666666666667, 0.678971440000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.678971440000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 66 coordinates: [ 0.250000000000000, 0.833333333333333, 0.678971440000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 67 coordinates: [ 0.750000000000000, 0.166666666666667, 0.321028560000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.321028560000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 69 coordinates: [ 0.750000000000000, 0.833333333333333, 0.321028560000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 70 coordinates: [ 0.750000000000000, 0.166666666666667, 0.821028560000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 71 coordinates: [ 0.750000000000000, 0.500000000000000, 0.821028560000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 72 coordinates: [ 0.750000000000000, 0.833333333333333, 0.821028560000000 ] mass: 196.966569 reduced_to: 67 - symbol: S # 73 coordinates: [ 0.364165520000000, 0.266700873333333, 0.427188190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.364165520000000, 0.600034206666667, 0.427188190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.364165520000000, 0.933367540000000, 0.427188190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.364165520000000, 0.266700873333333, 0.927188190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.364165520000000, 0.600034206666667, 0.927188190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.364165520000000, 0.933367540000000, 0.927188190000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.864165520000000, 0.266700873333333, 0.072811810000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.864165520000000, 0.600034206666667, 0.072811810000000 ] mass: 32.065000 reduced_to: 79 - 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symbol: S # 99 coordinates: [ 0.864165520000000, 0.733299126666667, 0.322811810000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.864165520000000, 0.066632460000000, 0.822811810000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.864165520000000, 0.399965793333333, 0.822811810000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.864165520000000, 0.733299126666667, 0.822811810000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.635834480000000, 0.066632460000000, 0.072811810000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 104 coordinates: [ 0.635834480000000, 0.399965793333333, 0.072811810000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 105 coordinates: [ 0.635834480000000, 0.733299126666667, 0.072811810000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 106 coordinates: [ 0.635834480000000, 0.066632460000000, 0.572811810000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 107 coordinates: [ 0.635834480000000, 0.399965793333333, 0.572811810000000 ] mass: 32.065000 reduced_to: 103 - 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