# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7cd119a-cb48-4c5a-8725-75e3f8502588/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 TaCu3Te4 / P-43m (215) / materials id 9295](https://mdr.nims.go.jp/datasets/5577904d-5493-439c-a098-300b24ace639) ## 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: "P-43m" number: 215 Hall_symbol: "P -4 2 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.847273250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.847273250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.847273250000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Te # 4 coordinates: [ 0.261605210000000, 0.738394790000000, 0.738394790000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.261605210000000, 0.261605210000000, 0.261605210000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.738394790000000, 0.261605210000000, 0.738394790000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.738394790000000, 0.738394790000000, 0.261605210000000 ] mass: 127.600000 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.171019885208888, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.171019885208888, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171019885208888 ] # c*unit_cell: lattice: - [ 5.847273250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.847273250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.847273250000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.261605210000000, 0.738394790000000, 0.738394790000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.261605210000000, 0.261605210000000, 0.261605210000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.738394790000000, 0.261605210000000, 0.738394790000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.738394790000000, 0.738394790000000, 0.261605210000000 ] mass: 127.600000 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 8supercell: lattice: - [ 11.694546500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.694546500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.694546500000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Te # 25 coordinates: [ 0.130802605000000, 0.369197395000000, 0.369197395000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.630802605000000, 0.369197395000000, 0.369197395000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.130802605000000, 0.869197395000000, 0.369197395000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.630802605000000, 0.869197395000000, 0.369197395000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.130802605000000, 0.369197395000000, 0.869197395000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.630802605000000, 0.369197395000000, 0.869197395000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.130802605000000, 0.869197395000000, 0.869197395000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 32 coordinates: [ 0.630802605000000, 0.869197395000000, 0.869197395000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.130802605000000, 0.130802605000000, 0.130802605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.630802605000000, 0.130802605000000, 0.130802605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.130802605000000, 0.630802605000000, 0.130802605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.630802605000000, 0.630802605000000, 0.130802605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.130802605000000, 0.130802605000000, 0.630802605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.630802605000000, 0.130802605000000, 0.630802605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.130802605000000, 0.630802605000000, 0.630802605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.630802605000000, 0.630802605000000, 0.630802605000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.369197395000000, 0.130802605000000, 0.369197395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.869197395000000, 0.130802605000000, 0.369197395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.369197395000000, 0.630802605000000, 0.369197395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.869197395000000, 0.630802605000000, 0.369197395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.369197395000000, 0.130802605000000, 0.869197395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.869197395000000, 0.130802605000000, 0.869197395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.369197395000000, 0.630802605000000, 0.869197395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.869197395000000, 0.630802605000000, 0.869197395000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.369197395000000, 0.369197395000000, 0.130802605000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.869197395000000, 0.369197395000000, 0.130802605000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.369197395000000, 0.869197395000000, 0.130802605000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.869197395000000, 0.869197395000000, 0.130802605000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.369197395000000, 0.369197395000000, 0.630802605000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.869197395000000, 0.369197395000000, 0.630802605000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.369197395000000, 0.869197395000000, 0.630802605000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.869197395000000, 0.869197395000000, 0.630802605000000 ] mass: 127.600000 reduced_to: 49 - symbol: Ta # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57 - symbol: Ta # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 57born_effective_charge:- # 1 (Cu) - [ 0.150233100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.391939850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.150233100000000 ]- # 2 (Cu) - [ 0.391939850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.150233100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.150233100000000 ]- # 3 (Cu) - [ 0.150233100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.150233100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.391939850000000 ]- # 4 (Te) - [ -0.408064320000000, 0.555247080000000, 0.555247080000000 ] - [ 0.555247080000000, -0.408064320000000, -0.555247080000000 ] - [ 0.555247080000000, -0.555247080000000, -0.408064320000000 ]- # 5 (Te) - [ -0.408064320000000, -0.555247080000000, -0.555247080000000 ] - [ -0.555247080000000, -0.408064320000000, -0.555247080000000 ] - [ -0.555247080000000, -0.555247080000000, -0.408064320000000 ]- # 6 (Te) - [ -0.408064320000000, 0.555247080000000, -0.555247080000000 ] - [ 0.555247080000000, -0.408064320000000, 0.555247080000000 ] - [ -0.555247080000000, 0.555247080000000, -0.408064320000000 ]- # 7 (Te) - [ -0.408064320000000, -0.555247080000000, 0.555247080000000 ] - [ -0.555247080000000, -0.408064320000000, 0.555247080000000 ] - [ 0.555247080000000, 0.555247080000000, -0.408064320000000 ]- # 8 (Ta) - [ 0.939851230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.939851230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.939851230000000 ]dielectric_constant: - [ 10.605414100000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.605414100000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.605414100000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0522939900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001558700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000748400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001135100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001026300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000419700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003969100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000088200000000, 0.0000000000000000, 0.0000000000000000 ] - 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