# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab684510-791e-4af8-a3e2-a88906204f09/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 NbCu3Te4 / P-43m (215) / materials id 991676](https://mdr.nims.go.jp/datasets/d5e2dd71-2cd9-48b3-87b2-eb428411f484) ## 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: - [ 5.847942280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.847942280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.847942280000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Te # 5 coordinates: [ 0.738210950000000, 0.738210950000000, 0.261789050000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.738210950000000, 0.261789050000000, 0.738210950000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.261789050000000, 0.738210950000000, 0.738210950000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.261789050000000, 0.261789050000000, 0.261789050000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.171000319791118, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.171000319791118, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171000319791118 ] # c*unit_cell: lattice: - [ 5.847942280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.847942280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.847942280000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.738210950000000, 0.738210950000000, 0.261789050000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.738210950000000, 0.261789050000000, 0.738210950000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.261789050000000, 0.738210950000000, 0.738210950000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.261789050000000, 0.261789050000000, 0.261789050000000 ] mass: 127.600000 reduced_to: 8supercell: lattice: - [ 11.695884560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.695884560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.695884560000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.369105475000000, 0.369105475000000, 0.130894525000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.869105475000000, 0.369105475000000, 0.130894525000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.369105475000000, 0.869105475000000, 0.130894525000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.869105475000000, 0.869105475000000, 0.130894525000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.369105475000000, 0.369105475000000, 0.630894525000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.869105475000000, 0.369105475000000, 0.630894525000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.369105475000000, 0.869105475000000, 0.630894525000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.869105475000000, 0.869105475000000, 0.630894525000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.369105475000000, 0.130894525000000, 0.369105475000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.869105475000000, 0.130894525000000, 0.369105475000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.369105475000000, 0.630894525000000, 0.369105475000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.869105475000000, 0.630894525000000, 0.369105475000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.369105475000000, 0.130894525000000, 0.869105475000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.869105475000000, 0.130894525000000, 0.869105475000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.369105475000000, 0.630894525000000, 0.869105475000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.869105475000000, 0.630894525000000, 0.869105475000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.130894525000000, 0.369105475000000, 0.369105475000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.630894525000000, 0.369105475000000, 0.369105475000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.130894525000000, 0.869105475000000, 0.369105475000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.630894525000000, 0.869105475000000, 0.369105475000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.130894525000000, 0.369105475000000, 0.869105475000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.630894525000000, 0.369105475000000, 0.869105475000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.130894525000000, 0.869105475000000, 0.869105475000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.630894525000000, 0.869105475000000, 0.869105475000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.130894525000000, 0.130894525000000, 0.130894525000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.630894525000000, 0.130894525000000, 0.130894525000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.130894525000000, 0.630894525000000, 0.130894525000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.630894525000000, 0.630894525000000, 0.130894525000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.130894525000000, 0.130894525000000, 0.630894525000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.630894525000000, 0.130894525000000, 0.630894525000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.130894525000000, 0.630894525000000, 0.630894525000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.630894525000000, 0.630894525000000, 0.630894525000000 ] mass: 127.600000 reduced_to: 57born_effective_charge:- # 1 (Nb) - [ 0.795348590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.795348590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.795348590000000 ]- # 2 (Cu) - [ 0.128344530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.128344530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.379641990000000 ]- # 3 (Cu) - [ 0.128344530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.379641990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.128344530000000 ]- # 4 (Cu) - [ 0.379641990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.128344530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.128344530000000 ]- # 5 (Te) - [ -0.357919910000000, -0.616229450000000, 0.616229450000000 ] - [ -0.616229450000000, -0.357919910000000, 0.616229450000000 ] - [ 0.616229450000000, 0.616229450000000, -0.357919910000000 ]- # 6 (Te) - [ -0.357919910000000, 0.616229450000000, -0.616229450000000 ] - [ 0.616229450000000, -0.357919910000000, 0.616229450000000 ] - [ -0.616229450000000, 0.616229450000000, -0.357919910000000 ]- # 7 (Te) - [ -0.357919910000000, 0.616229450000000, 0.616229450000000 ] - [ 0.616229450000000, -0.357919910000000, -0.616229450000000 ] - [ 0.616229450000000, -0.616229450000000, -0.357919910000000 ]- # 8 (Te) - [ -0.357919910000000, -0.616229450000000, -0.616229450000000 ] - 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