# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/feefccf4-dab5-4369-8524-4315f7268715/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 BaDyCuTe3 / Cmcm (63) / materials id 9503](https://mdr.nims.go.jp/datasets/1f898f78-c64f-40f0-97a8-cad8fc36fab3) ## 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: "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, 2 ]primitive_cell: lattice: - [ 2.186602780000000, -7.314469425000000, 0.000000000000000 ] # a - [ 2.186602780000000, 7.314469425000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.233356720000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.967425100000000, 0.032574900000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.032574900000000, 0.967425100000000, 0.250000000000000 ] mass: 63.546000 - symbol: Te # 3 coordinates: [ 0.138025720000000, 0.861974280000000, 0.439314680000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.861974280000000, 0.138025720000000, 0.560685320000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.861974280000000, 0.138025720000000, 0.939314680000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.138025720000000, 0.861974280000000, 0.060685320000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.570174350000000, 0.429825650000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.429825650000000, 0.570174350000000, 0.250000000000000 ] mass: 127.600000 - symbol: Ba # 9 coordinates: [ 0.749979380000000, 0.250020620000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.250020620000000, 0.749979380000000, 0.750000000000000 ] mass: 137.327000 - symbol: Dy # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 162.500000 - symbol: Dy # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.228665217374323, -0.068357658081263, 0.000000000000000 ] # a* - [ 0.228665217374323, 0.068357658081263, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089020586181474 ] # c*unit_cell: lattice: - [ 4.373205560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.628938850000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.233356720000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.532574900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.967425100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.032574900000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.467425100000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.861974280000000, 0.439314680000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.638025720000000, 0.560685320000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.500000000000000, 0.638025720000000, 0.939314680000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.861974280000000, 0.060685320000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.500000000000000, 0.929825650000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.570174350000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.500000000000000, 0.361974280000000, 0.439314680000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.138025720000000, 0.560685320000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.138025720000000, 0.939314680000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 14 coordinates: [ 0.500000000000000, 0.361974280000000, 0.060685320000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.429825650000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 16 coordinates: [ 0.500000000000000, 0.070174350000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.750020620000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.000000000000000, 0.749979380000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.250020620000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.249979380000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 18 - symbol: Dy # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 22 - symbol: Dy # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 21 - symbol: Dy # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 22supercell: lattice: - [ 13.119616680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.628938850000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.466713439999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.166666666666667, 0.532574900000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.532574900000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.833333333333333, 0.532574900000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.166666666666667, 0.532574900000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.532574900000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.833333333333333, 0.532574900000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.967425100000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.333333333333333, 0.967425100000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.666666666666667, 0.967425100000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.967425100000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.333333333333333, 0.967425100000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.666666666666667, 0.967425100000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.032574900000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.333333333333333, 0.032574900000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.666666666666667, 0.032574900000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.032574900000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.333333333333333, 0.032574900000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.666666666666667, 0.032574900000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.166666666666667, 0.467425100000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.467425100000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - 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