# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6d30c68-8d16-473b-98d0-82bacf1ce3b2/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 KTm2Cu3Se5 / Cmcm (63) / materials id 865972](https://mdr.nims.go.jp/datasets/bc3f8f22-8d0d-4d36-acb4-d5b7fdc56f74) ## 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: "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, 1 ]primitive_cell: lattice: - [ 2.012576180000000, -7.042639410000000, 0.000000000000000 ] # a - [ 2.012576180000000, 7.042639410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.516291120000002 ] # c points: - symbol: K # 1 coordinates: [ 0.059319950000000, 0.940680050000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.940680050000000, 0.059319950000000, 0.750000000000000 ] mass: 39.098300 - symbol: Tm # 3 coordinates: [ 0.192198740000000, 0.807801260000000, 0.592809920000000 ] mass: 168.934210 - symbol: Tm # 4 coordinates: [ 0.807801260000000, 0.192198740000000, 0.092809920000000 ] mass: 168.934210 - symbol: Tm # 5 coordinates: [ 0.807801260000000, 0.192198740000000, 0.407190080000000 ] mass: 168.934210 - symbol: Tm # 6 coordinates: [ 0.192198740000000, 0.807801260000000, 0.907190080000000 ] mass: 168.934210 - symbol: Cu # 7 coordinates: [ 0.413717440000000, 0.586282560000000, 0.526490290000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.586282560000000, 0.413717440000000, 0.026490290000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.586282560000000, 0.413717440000000, 0.473509710000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.413717440000000, 0.586282560000000, 0.973509710000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.660132200000000, 0.339867800000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.339867800000000, 0.660132200000000, 0.250000000000000 ] mass: 63.546000 - symbol: Se # 13 coordinates: [ 0.252606320000000, 0.747393680000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.747393680000000, 0.252606320000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.558072200000000, 0.441927800000000, 0.620345060000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.441927800000000, 0.558072200000000, 0.120345060000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.441927800000000, 0.558072200000000, 0.379654940000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.558072200000000, 0.441927800000000, 0.879654940000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.164908420000000, 0.835091580000000, 0.426774490000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.835091580000000, 0.164908420000000, 0.926774490000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.835091580000000, 0.164908420000000, 0.573225510000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.164908420000000, 0.835091580000000, 0.073225510000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.248437800749485, -0.070996109681555, 0.000000000000000 ] # a* - [ 0.248437800749485, 0.070996109681555, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.060546280804476 ] # c*unit_cell: lattice: - [ 4.025152360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.085278819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.516291120000002 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.440680050000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: Tm # 11 coordinates: [ 0.500000000000000, 0.692198740000000, 0.407190080000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 12 coordinates: [ 0.000000000000000, 0.807801260000000, 0.907190080000000 ] mass: 168.934210 reduced_to: 8 - symbol: Cu # 13 coordinates: [ 0.500000000000000, 0.086282560000000, 0.526490290000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.413717440000000, 0.026490290000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.413717440000000, 0.473509710000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.086282560000000, 0.973509710000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.339867800000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.160132200000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.586282560000000, 0.526490290000000 ] mass: 63.546000 reduced_to: 13 - 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symbol: Se # 38 coordinates: [ 0.000000000000000, 0.558072200000000, 0.120345060000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 39 coordinates: [ 0.000000000000000, 0.558072200000000, 0.379654940000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.941927800000000, 0.879654940000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 41 coordinates: [ 0.000000000000000, 0.835091580000000, 0.426774490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 42 coordinates: [ 0.500000000000000, 0.664908420000000, 0.926774490000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 43 coordinates: [ 0.500000000000000, 0.664908420000000, 0.573225510000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.000000000000000, 0.835091580000000, 0.073225510000000 ] mass: 78.960000 reduced_to: 34supercell: lattice: - [ 12.075457080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.085278819999999, 0.000000000000000 ] # b - 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symbol: Tm # 36 coordinates: [ 0.666666666666667, 0.807801260000000, 0.907190080000000 ] mass: 168.934210 reduced_to: 22 - symbol: Cu # 37 coordinates: [ 0.166666666666667, 0.086282560000000, 0.526490290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.086282560000000, 0.526490290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.833333333333333, 0.086282560000000, 0.526490290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.000000000000000, 0.413717440000000, 0.026490290000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 41 coordinates: [ 0.333333333333333, 0.413717440000000, 0.026490290000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 42 coordinates: [ 0.666666666666667, 0.413717440000000, 0.026490290000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.413717440000000, 0.473509710000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.333333333333333, 0.413717440000000, 0.473509710000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.666666666666667, 0.413717440000000, 0.473509710000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.166666666666667, 0.086282560000000, 0.973509710000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 47 coordinates: [ 0.500000000000000, 0.086282560000000, 0.973509710000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 48 coordinates: [ 0.833333333333333, 0.086282560000000, 0.973509710000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.339867800000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.333333333333333, 0.339867800000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.666666666666667, 0.339867800000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.166666666666667, 0.160132200000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 53 coordinates: [ 0.500000000000000, 0.160132200000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 54 coordinates: [ 0.833333333333333, 0.160132200000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.586282560000000, 0.526490290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.586282560000000, 0.526490290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.586282560000000, 0.526490290000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 58 coordinates: [ 0.166666666666667, 0.913717440000000, 0.026490290000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 59 coordinates: [ 0.500000000000000, 0.913717440000000, 0.026490290000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 60 coordinates: [ 0.833333333333333, 0.913717440000000, 0.026490290000000 ] mass: 63.546000 reduced_to: 40 - symbol: Cu # 61 coordinates: [ 0.166666666666667, 0.913717440000000, 0.473509710000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.913717440000000, 0.473509710000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 63 coordinates: [ 0.833333333333333, 0.913717440000000, 0.473509710000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 64 coordinates: [ 0.000000000000000, 0.586282560000000, 0.973509710000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 65 coordinates: [ 0.333333333333333, 0.586282560000000, 0.973509710000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 66 coordinates: [ 0.666666666666667, 0.586282560000000, 0.973509710000000 ] mass: 63.546000 reduced_to: 46 - symbol: Cu # 67 coordinates: [ 0.166666666666667, 0.839867800000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.839867800000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 69 coordinates: [ 0.833333333333333, 0.839867800000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 70 coordinates: [ 0.000000000000000, 0.660132200000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 71 coordinates: [ 0.333333333333333, 0.660132200000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 72 coordinates: [ 0.666666666666667, 0.660132200000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Se # 73 coordinates: [ 0.166666666666667, 0.247393680000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.247393680000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.833333333333333, 0.247393680000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.252606320000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.252606320000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.252606320000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.441927800000000, 0.620345060000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.441927800000000, 0.620345060000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.441927800000000, 0.620345060000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.058072200000000, 0.120345060000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.058072200000000, 0.120345060000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.058072200000000, 0.120345060000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 85 coordinates: [ 0.166666666666667, 0.058072200000000, 0.379654940000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.500000000000000, 0.058072200000000, 0.379654940000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.833333333333333, 0.058072200000000, 0.379654940000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.000000000000000, 0.441927800000000, 0.879654940000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 89 coordinates: [ 0.333333333333333, 0.441927800000000, 0.879654940000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 90 coordinates: [ 0.666666666666667, 0.441927800000000, 0.879654940000000 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 91 coordinates: [ 0.166666666666667, 0.335091580000000, 0.426774490000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.335091580000000, 0.426774490000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.833333333333333, 0.335091580000000, 0.426774490000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.164908420000000, 0.926774490000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.164908420000000, 0.926774490000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.164908420000000, 0.926774490000000 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.164908420000000, 0.573225510000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.164908420000000, 0.573225510000000 ] mass: 78.960000 reduced_to: 97 - 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