# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c259b55-05f7-4a15-9406-7dd769837ae4/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 BaLaCuTe3 / Pnma (62) / materials id 17063](https://mdr.nims.go.jp/datasets/db7e78ef-4bb0-451f-a8fa-d1636d2683a8) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.805537319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.485500490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.580988930000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.259832300000000, 0.750000000000000, 0.282518560000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.240167700000000, 0.250000000000000, 0.782518560000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.759832300000000, 0.750000000000000, 0.217481440000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.740167700000000, 0.250000000000000, 0.717481440000000 ] mass: 63.546000 - symbol: Te # 5 coordinates: [ 0.260137460000000, 0.250000000000000, 0.180191660000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.739862540000000, 0.750000000000000, 0.819808340000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.760137460000000, 0.250000000000000, 0.319808340000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.239862540000000, 0.750000000000000, 0.680191660000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.408719100000000, 0.250000000000000, 0.899752440000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.091280900000000, 0.750000000000000, 0.399752440000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.908719100000000, 0.250000000000000, 0.600247560000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.591280900000000, 0.750000000000000, 0.100247560000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.444895950000000, 0.750000000000000, 0.384231030000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.555104050000000, 0.250000000000000, 0.615768970000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.944895950000000, 0.750000000000000, 0.115768970000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.055104050000000, 0.250000000000000, 0.884231030000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.276131970000000, 0.250000000000000, 0.503162240000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.723868030000000, 0.750000000000000, 0.496837760000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.776131970000000, 0.250000000000000, 0.996837760000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.223868030000000, 0.750000000000000, 0.003162240000000 ] mass: 137.327000 - symbol: La # 21 coordinates: [ 0.015373960000000, 0.250000000000000, 0.260370330000000 ] mass: 138.905470 - symbol: La # 22 coordinates: [ 0.984626040000000, 0.750000000000000, 0.739629670000000 ] mass: 138.905470 - symbol: La # 23 coordinates: [ 0.515373960000000, 0.250000000000000, 0.239629670000000 ] mass: 138.905470 - symbol: La # 24 coordinates: [ 0.484626040000000, 0.750000000000000, 0.760370330000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.084706013194832, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.222940561979517, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.068582453824001 ] # c*unit_cell: lattice: - [ 11.805537319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.485500490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.580988930000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.259832300000000, 0.750000000000000, 0.282518560000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.240167700000000, 0.250000000000000, 0.782518560000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.759832300000000, 0.750000000000000, 0.217481440000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.740167700000000, 0.250000000000000, 0.717481440000000 ] mass: 63.546000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.260137460000000, 0.250000000000000, 0.180191660000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.739862540000000, 0.750000000000000, 0.819808340000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.760137460000000, 0.250000000000000, 0.319808340000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.239862540000000, 0.750000000000000, 0.680191660000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.408719100000000, 0.250000000000000, 0.899752440000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.091280900000000, 0.750000000000000, 0.399752440000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.908719100000000, 0.250000000000000, 0.600247560000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.591280900000000, 0.750000000000000, 0.100247560000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.444895950000000, 0.750000000000000, 0.384231030000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.555104050000000, 0.250000000000000, 0.615768970000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.944895950000000, 0.750000000000000, 0.115768970000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.055104050000000, 0.250000000000000, 0.884231030000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.276131970000000, 0.250000000000000, 0.503162240000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.723868030000000, 0.750000000000000, 0.496837760000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.776131970000000, 0.250000000000000, 0.996837760000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.223868030000000, 0.750000000000000, 0.003162240000000 ] mass: 137.327000 reduced_to: 20 - symbol: La # 21 coordinates: [ 0.015373960000000, 0.250000000000000, 0.260370330000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.984626040000000, 0.750000000000000, 0.739629670000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.515373960000000, 0.250000000000000, 0.239629670000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 24 coordinates: [ 0.484626040000000, 0.750000000000000, 0.760370330000000 ] mass: 138.905470 reduced_to: 24supercell: lattice: - [ 23.611074639999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.456501469999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.580988930000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.129916150000000, 0.250000000000000, 0.282518560000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.629916150000000, 0.250000000000000, 0.282518560000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.129916150000000, 0.583333333333333, 0.282518560000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.629916150000000, 0.583333333333333, 0.282518560000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.129916150000000, 0.916666666666667, 0.282518560000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.629916150000000, 0.916666666666667, 0.282518560000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.120083850000000, 0.083333333333333, 0.782518560000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.620083850000000, 0.083333333333333, 0.782518560000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.120083850000000, 0.416666666666667, 0.782518560000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.620083850000000, 0.416666666666667, 0.782518560000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.120083850000000, 0.750000000000000, 0.782518560000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.620083850000000, 0.750000000000000, 0.782518560000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.379916150000000, 0.250000000000000, 0.217481440000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.879916150000000, 0.250000000000000, 0.217481440000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.379916150000000, 0.583333333333333, 0.217481440000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.879916150000000, 0.583333333333333, 0.217481440000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.379916150000000, 0.916666666666667, 0.217481440000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.879916150000000, 0.916666666666667, 0.217481440000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.370083850000000, 0.083333333333333, 0.717481440000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.870083850000000, 0.083333333333333, 0.717481440000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.370083850000000, 0.416666666666667, 0.717481440000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.870083850000000, 0.416666666666667, 0.717481440000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.370083850000000, 0.750000000000000, 0.717481440000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.870083850000000, 0.750000000000000, 0.717481440000000 ] mass: 63.546000 reduced_to: 19 - symbol: Te # 25 coordinates: [ 0.130068730000000, 0.083333333333333, 0.180191660000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.630068730000000, 0.083333333333333, 0.180191660000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.130068730000000, 0.416666666666667, 0.180191660000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.630068730000000, 0.416666666666667, 0.180191660000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.130068730000000, 0.750000000000000, 0.180191660000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.630068730000000, 0.750000000000000, 0.180191660000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.369931270000000, 0.250000000000000, 0.819808340000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.869931270000000, 0.250000000000000, 0.819808340000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.369931270000000, 0.583333333333333, 0.819808340000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 34 coordinates: [ 0.869931270000000, 0.583333333333333, 0.819808340000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 35 coordinates: [ 0.369931270000000, 0.916666666666667, 0.819808340000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 36 coordinates: [ 0.869931270000000, 0.916666666666667, 0.819808340000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 37 coordinates: [ 0.380068730000000, 0.083333333333333, 0.319808340000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.880068730000000, 0.083333333333333, 0.319808340000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.380068730000000, 0.416666666666667, 0.319808340000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.880068730000000, 0.416666666666667, 0.319808340000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.380068730000000, 0.750000000000000, 0.319808340000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.880068730000000, 0.750000000000000, 0.319808340000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.119931270000000, 0.250000000000000, 0.680191660000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.619931270000000, 0.250000000000000, 0.680191660000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.119931270000000, 0.583333333333333, 0.680191660000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.619931270000000, 0.583333333333333, 0.680191660000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 47 coordinates: [ 0.119931270000000, 0.916666666666667, 0.680191660000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 48 coordinates: [ 0.619931270000000, 0.916666666666667, 0.680191660000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 49 coordinates: [ 0.204359550000000, 0.083333333333333, 0.899752440000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.704359550000000, 0.083333333333333, 0.899752440000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.204359550000000, 0.416666666666667, 0.899752440000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.704359550000000, 0.416666666666667, 0.899752440000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.204359550000000, 0.750000000000000, 0.899752440000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.704359550000000, 0.750000000000000, 0.899752440000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.045640450000000, 0.250000000000000, 0.399752440000000 ] mass: 127.600000 reduced_to: 55 - 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