# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ffd78ba-8542-4baa-8a17-185b726daf65/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 BaLaCuSe3 / Pnma (62) / materials id 541430](https://mdr.nims.go.jp/datasets/6f91282f-f530-4427-83b9-2907a6d0c7f6) ## 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: - [ 11.121119750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.241000210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.703262870000000 ] # c points: - symbol: La # 1 coordinates: [ 0.986809390000000, 0.750000000000000, 0.265437200000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.013190610000000, 0.250000000000000, 0.734562800000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.486809390000000, 0.750000000000000, 0.234562800000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.513190610000000, 0.250000000000000, 0.765437200000000 ] mass: 138.905470 - symbol: Ba # 5 coordinates: [ 0.718394440000000, 0.750000000000000, 0.504855530000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.281605560000000, 0.250000000000000, 0.495144470000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.218394440000000, 0.750000000000000, 0.995144470000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.781605560000000, 0.250000000000000, 0.004855530000000 ] mass: 137.327000 - symbol: Cu # 9 coordinates: [ 0.762256080000000, 0.750000000000000, 0.781812850000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.237743920000000, 0.250000000000000, 0.218187150000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.262256080000000, 0.750000000000000, 0.718187150000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.737743920000000, 0.250000000000000, 0.281812850000000 ] mass: 63.546000 - symbol: Se # 13 coordinates: [ 0.946828880000000, 0.750000000000000, 0.878975970000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.053171120000000, 0.250000000000000, 0.121024030000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.446828880000000, 0.750000000000000, 0.621024030000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.553171120000000, 0.250000000000000, 0.378975970000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.743444460000000, 0.750000000000000, 0.181857000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.256555540000000, 0.250000000000000, 0.818143000000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.243444460000000, 0.750000000000000, 0.318143000000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.756555540000000, 0.250000000000000, 0.681857000000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.596744320000000, 0.750000000000000, 0.898936760000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.403255680000000, 0.250000000000000, 0.101063240000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.096744320000000, 0.750000000000000, 0.601063240000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.903255680000000, 0.250000000000000, 0.398936760000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.089919002985288, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.235793433266536, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072975320512114 ] # c*unit_cell: lattice: - [ 11.121119750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.241000210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.703262870000000 ] # c points: - symbol: La # 1 coordinates: [ 0.986809390000000, 0.750000000000000, 0.265437200000000 ] mass: 138.905470 reduced_to: 1 - 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symbol: Cu # 11 coordinates: [ 0.262256080000000, 0.750000000000000, 0.718187150000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.737743920000000, 0.250000000000000, 0.281812850000000 ] mass: 63.546000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.946828880000000, 0.750000000000000, 0.878975970000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.053171120000000, 0.250000000000000, 0.121024030000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.446828880000000, 0.750000000000000, 0.621024030000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.553171120000000, 0.250000000000000, 0.378975970000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.743444460000000, 0.750000000000000, 0.181857000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.256555540000000, 0.250000000000000, 0.818143000000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.243444460000000, 0.750000000000000, 0.318143000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.756555540000000, 0.250000000000000, 0.681857000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.596744320000000, 0.750000000000000, 0.898936760000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.403255680000000, 0.250000000000000, 0.101063240000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.096744320000000, 0.750000000000000, 0.601063240000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.903255680000000, 0.250000000000000, 0.398936760000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 22.242239500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.723000630000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.703262870000000 ] # c points: - symbol: La # 1 coordinates: [ 0.493404695000000, 0.250000000000000, 0.265437200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.993404695000000, 0.250000000000000, 0.265437200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.493404695000000, 0.583333333333333, 0.265437200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.993404695000000, 0.583333333333333, 0.265437200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.493404695000000, 0.916666666666667, 0.265437200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.993404695000000, 0.916666666666667, 0.265437200000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.006595305000000, 0.083333333333333, 0.734562800000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.506595305000000, 0.083333333333333, 0.734562800000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.006595305000000, 0.416666666666667, 0.734562800000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 10 coordinates: [ 0.506595305000000, 0.416666666666667, 0.734562800000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 11 coordinates: [ 0.006595305000000, 0.750000000000000, 0.734562800000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 12 coordinates: [ 0.506595305000000, 0.750000000000000, 0.734562800000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 13 coordinates: [ 0.243404695000000, 0.250000000000000, 0.234562800000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.743404695000000, 0.250000000000000, 0.234562800000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.243404695000000, 0.583333333333333, 0.234562800000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.743404695000000, 0.583333333333333, 0.234562800000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.243404695000000, 0.916666666666667, 0.234562800000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 18 coordinates: [ 0.743404695000000, 0.916666666666667, 0.234562800000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 19 coordinates: [ 0.256595305000000, 0.083333333333333, 0.765437200000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.756595305000000, 0.083333333333333, 0.765437200000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 21 coordinates: [ 0.256595305000000, 0.416666666666667, 0.765437200000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 22 coordinates: [ 0.756595305000000, 0.416666666666667, 0.765437200000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 23 coordinates: [ 0.256595305000000, 0.750000000000000, 0.765437200000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 24 coordinates: [ 0.756595305000000, 0.750000000000000, 0.765437200000000 ] mass: 138.905470 reduced_to: 19 - symbol: Ba # 25 coordinates: [ 0.359197220000000, 0.250000000000000, 0.504855530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.859197220000000, 0.250000000000000, 0.504855530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.359197220000000, 0.583333333333333, 0.504855530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.859197220000000, 0.583333333333333, 0.504855530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.359197220000000, 0.916666666666667, 0.504855530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.859197220000000, 0.916666666666667, 0.504855530000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.140802780000000, 0.083333333333333, 0.495144470000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 32 coordinates: [ 0.640802780000000, 0.083333333333333, 0.495144470000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 33 coordinates: [ 0.140802780000000, 0.416666666666667, 0.495144470000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 34 coordinates: [ 0.640802780000000, 0.416666666666667, 0.495144470000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 35 coordinates: [ 0.140802780000000, 0.750000000000000, 0.495144470000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 36 coordinates: [ 0.640802780000000, 0.750000000000000, 0.495144470000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 37 coordinates: [ 0.109197220000000, 0.250000000000000, 0.995144470000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.609197220000000, 0.250000000000000, 0.995144470000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.109197220000000, 0.583333333333333, 0.995144470000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.609197220000000, 0.583333333333333, 0.995144470000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.109197220000000, 0.916666666666667, 0.995144470000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 42 coordinates: [ 0.609197220000000, 0.916666666666667, 0.995144470000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 43 coordinates: [ 0.390802780000000, 0.083333333333333, 0.004855530000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.890802780000000, 0.083333333333333, 0.004855530000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.390802780000000, 0.416666666666667, 0.004855530000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 46 coordinates: [ 0.890802780000000, 0.416666666666667, 0.004855530000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 47 coordinates: [ 0.390802780000000, 0.750000000000000, 0.004855530000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 48 coordinates: [ 0.890802780000000, 0.750000000000000, 0.004855530000000 ] mass: 137.327000 reduced_to: 43 - symbol: Cu # 49 coordinates: [ 0.381128040000000, 0.250000000000000, 0.781812850000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.881128040000000, 0.250000000000000, 0.781812850000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.381128040000000, 0.583333333333333, 0.781812850000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.881128040000000, 0.583333333333333, 0.781812850000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.381128040000000, 0.916666666666667, 0.781812850000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.881128040000000, 0.916666666666667, 0.781812850000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.118871960000000, 0.083333333333333, 0.218187150000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.618871960000000, 0.083333333333333, 0.218187150000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.118871960000000, 0.416666666666667, 0.218187150000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.618871960000000, 0.416666666666667, 0.218187150000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.118871960000000, 0.750000000000000, 0.218187150000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.618871960000000, 0.750000000000000, 0.218187150000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.131128040000000, 0.250000000000000, 0.718187150000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.631128040000000, 0.250000000000000, 0.718187150000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.131128040000000, 0.583333333333333, 0.718187150000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.631128040000000, 0.583333333333333, 0.718187150000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.131128040000000, 0.916666666666667, 0.718187150000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 66 coordinates: [ 0.631128040000000, 0.916666666666667, 0.718187150000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 67 coordinates: [ 0.368871960000000, 0.083333333333333, 0.281812850000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 68 coordinates: [ 0.868871960000000, 0.083333333333333, 0.281812850000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 69 coordinates: [ 0.368871960000000, 0.416666666666667, 0.281812850000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 70 coordinates: [ 0.868871960000000, 0.416666666666667, 0.281812850000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 71 coordinates: [ 0.368871960000000, 0.750000000000000, 0.281812850000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 72 coordinates: [ 0.868871960000000, 0.750000000000000, 0.281812850000000 ] mass: 63.546000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.473414440000000, 0.250000000000000, 0.878975970000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.973414440000000, 0.250000000000000, 0.878975970000000 ] mass: 78.960000 reduced_to: 73 - 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symbol: Se # 120 coordinates: [ 0.878277770000000, 0.750000000000000, 0.681857000000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.298372160000000, 0.250000000000000, 0.898936760000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.798372160000000, 0.250000000000000, 0.898936760000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.298372160000000, 0.583333333333333, 0.898936760000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.798372160000000, 0.583333333333333, 0.898936760000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.298372160000000, 0.916666666666667, 0.898936760000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.798372160000000, 0.916666666666667, 0.898936760000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.201627840000000, 0.083333333333333, 0.101063240000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.701627840000000, 0.083333333333333, 0.101063240000000 ] mass: 78.960000 reduced_to: 127 - 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