# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc9ce798-bb52-477f-bf85-916a6d663a21/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 Cs2Pd3Se4 / Fmmm (69) / materials id 11694](https://mdr.nims.go.jp/datasets/6c84953c-a855-474e-be23-60678bfaf968) ## 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: "Fmmm" number: 69 Hall_symbol: "-F 2 2"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.523401485000000, 7.006902530000000 ] # a - [ 3.236091010000000, 0.000000000000000, 7.006902530000000 ] # b - [ 3.236091010000000, 5.523401485000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.347258350000000, 0.347258350000000, 0.652741650000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.652741650000000, 0.652741650000000, 0.347258350000000 ] mass: 132.905452 - symbol: Pd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Se # 6 coordinates: [ 0.282567870000000, 0.946759690000000, 0.053240310000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.717432130000000, 0.053240310000000, 0.946759690000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.053240310000000, 0.717432130000000, 0.282567870000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.946759690000000, 0.282567870000000, 0.717432130000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.154507397491271, 0.090523928299954, 0.071358206833798 ] # a* - [ 0.154507397491271, -0.090523928299954, 0.071358206833798 ] # b* - [ 0.154507397491271, 0.090523928299954, -0.071358206833798 ] # c*unit_cell: lattice: - [ 6.472182020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.046802970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.013805059999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 2 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 10 - symbol: Pd # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 10 - symbol: Pd # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Pd # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 10 - symbol: Pd # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 10 - symbol: Pd # 20 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Se # 21 coordinates: [ 0.500000000000000, 0.667904090000000, 0.114663780000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.000000000000000, 0.332095910000000, 0.385336220000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.000000000000000, 0.667904090000000, 0.385336220000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.500000000000000, 0.332095910000000, 0.114663780000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.500000000000000, 0.167904090000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 26 coordinates: [ 0.000000000000000, 0.832095910000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.167904090000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.832095910000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.667904090000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.332095910000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.667904090000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 32 coordinates: [ 0.000000000000000, 0.332095910000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.167904090000000, 0.114663780000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 34 coordinates: [ 0.500000000000000, 0.832095910000000, 0.385336220000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.167904090000000, 0.385336220000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 36 coordinates: [ 0.000000000000000, 0.832095910000000, 0.114663780000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 12.944364040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.093605940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.013805059999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.847258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.652741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.347258350000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.152741650000000 ] mass: 132.905452 reduced_to: 5 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 37 - 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symbol: Se # 93 coordinates: [ 0.250000000000000, 0.166047955000000, 0.114663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.750000000000000, 0.166047955000000, 0.114663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.250000000000000, 0.666047955000000, 0.114663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.750000000000000, 0.666047955000000, 0.114663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.250000000000000, 0.083952045000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 98 coordinates: [ 0.750000000000000, 0.083952045000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 99 coordinates: [ 0.250000000000000, 0.583952045000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 100 coordinates: [ 0.750000000000000, 0.583952045000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 101 coordinates: [ 0.000000000000000, 0.416047955000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 102 coordinates: [ 0.500000000000000, 0.416047955000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.916047955000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 104 coordinates: [ 0.500000000000000, 0.916047955000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 105 coordinates: [ 0.000000000000000, 0.083952045000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 106 coordinates: [ 0.500000000000000, 0.083952045000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 107 coordinates: [ 0.000000000000000, 0.583952045000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 108 coordinates: [ 0.500000000000000, 0.583952045000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 109 coordinates: [ 0.250000000000000, 0.416047955000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 110 coordinates: [ 0.750000000000000, 0.416047955000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 111 coordinates: [ 0.250000000000000, 0.916047955000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 112 coordinates: [ 0.750000000000000, 0.916047955000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 113 coordinates: [ 0.000000000000000, 0.333952045000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 114 coordinates: [ 0.500000000000000, 0.333952045000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.833952045000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 116 coordinates: [ 0.500000000000000, 0.833952045000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 117 coordinates: [ 0.250000000000000, 0.166047955000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 118 coordinates: [ 0.750000000000000, 0.166047955000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 119 coordinates: [ 0.250000000000000, 0.666047955000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 120 coordinates: [ 0.750000000000000, 0.666047955000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 121 coordinates: [ 0.250000000000000, 0.333952045000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 122 coordinates: [ 0.750000000000000, 0.333952045000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 123 coordinates: [ 0.250000000000000, 0.833952045000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 124 coordinates: [ 0.750000000000000, 0.833952045000000, 0.885336220000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 125 coordinates: [ 0.000000000000000, 0.166047955000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 126 coordinates: [ 0.500000000000000, 0.166047955000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 127 coordinates: [ 0.000000000000000, 0.666047955000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 128 coordinates: [ 0.500000000000000, 0.666047955000000, 0.614663780000000 ] mass: 78.960000 reduced_to: 93 - 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