# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc40a362-b2bd-42a5-a42a-2204bf0a4a6e/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 TaCu3S4 / P-43m (215) / materials id 10748](https://mdr.nims.go.jp/datasets/71afa943-9801-48f0-8b3a-8b2b587100f2) ## 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: - [ 5.417437680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.417437680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.417437680000000 ] # c points: - symbol: S # 1 coordinates: [ 0.245696870000000, 0.754303130000000, 0.754303130000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.754303130000000, 0.754303130000000, 0.245696870000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.754303130000000, 0.245696870000000, 0.754303130000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.245696870000000, 0.245696870000000, 0.245696870000000 ] mass: 32.065000 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.184589110031073, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.184589110031073, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184589110031073 ] # c*unit_cell: lattice: - [ 5.417437680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.417437680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.417437680000000 ] # c points: - symbol: S # 1 coordinates: [ 0.245696870000000, 0.754303130000000, 0.754303130000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.754303130000000, 0.754303130000000, 0.245696870000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.754303130000000, 0.245696870000000, 0.754303130000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.245696870000000, 0.245696870000000, 0.245696870000000 ] mass: 32.065000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 8supercell: lattice: - [ 10.834875360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.834875360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.834875360000000 ] # c points: - symbol: S # 1 coordinates: [ 0.122848435000000, 0.377151565000000, 0.377151565000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.622848435000000, 0.377151565000000, 0.377151565000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.122848435000000, 0.877151565000000, 0.377151565000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.622848435000000, 0.877151565000000, 0.377151565000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.122848435000000, 0.377151565000000, 0.877151565000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.622848435000000, 0.377151565000000, 0.877151565000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.122848435000000, 0.877151565000000, 0.877151565000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.622848435000000, 0.877151565000000, 0.877151565000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.377151565000000, 0.377151565000000, 0.122848435000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.877151565000000, 0.377151565000000, 0.122848435000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.377151565000000, 0.877151565000000, 0.122848435000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.877151565000000, 0.877151565000000, 0.122848435000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.377151565000000, 0.377151565000000, 0.622848435000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.877151565000000, 0.377151565000000, 0.622848435000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.377151565000000, 0.877151565000000, 0.622848435000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.877151565000000, 0.877151565000000, 0.622848435000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.377151565000000, 0.122848435000000, 0.377151565000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.877151565000000, 0.122848435000000, 0.377151565000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.377151565000000, 0.622848435000000, 0.377151565000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.877151565000000, 0.622848435000000, 0.377151565000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.377151565000000, 0.122848435000000, 0.877151565000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.877151565000000, 0.122848435000000, 0.877151565000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.377151565000000, 0.622848435000000, 0.877151565000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.877151565000000, 0.622848435000000, 0.877151565000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.122848435000000, 0.122848435000000, 0.122848435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.622848435000000, 0.122848435000000, 0.122848435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.122848435000000, 0.622848435000000, 0.122848435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.622848435000000, 0.622848435000000, 0.122848435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.122848435000000, 0.122848435000000, 0.622848435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.622848435000000, 0.122848435000000, 0.622848435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.122848435000000, 0.622848435000000, 0.622848435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.622848435000000, 0.622848435000000, 0.622848435000000 ] mass: 32.065000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 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 (S) - [ -0.676159450000000, 0.431277970000000, 0.431277970000000 ] - [ 0.431277970000000, -0.676159450000000, -0.431277970000000 ] - [ 0.431277970000000, -0.431277970000000, -0.676159450000000 ]- # 2 (S) - [ -0.676159450000000, -0.431277970000000, 0.431277970000000 ] - [ -0.431277970000000, -0.676159450000000, 0.431277970000000 ] - [ 0.431277970000000, 0.431277970000000, -0.676159450000000 ]- # 3 (S) - [ -0.676159450000000, 0.431277970000000, -0.431277970000000 ] - [ 0.431277970000000, -0.676159450000000, 0.431277970000000 ] - [ -0.431277970000000, 0.431277970000000, -0.676159450000000 ]- # 4 (S) - [ -0.676159450000000, -0.431277970000000, -0.431277970000000 ] - [ -0.431277970000000, -0.676159450000000, -0.431277970000000 ] - [ -0.431277970000000, -0.431277970000000, -0.676159450000000 ]- # 5 (Cu) - [ 0.359959090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.359959090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.029137710000000 ]- # 6 (Cu) - [ 0.359959090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.029137710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.359959090000000 ]- # 7 (Cu) - [ 0.029137710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.359959090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.359959090000000 ]- # 8 (Ta) - [ 1.955581930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.955581930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.955581930000000 ]dielectric_constant: - [ 6.523062520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.523062520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.523062520000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1021860500000000, 0.0358602200000000, 0.0358602200000000 ] - [ -0.0000370100000000, -0.0002351500000000, -0.0002351500000000 ] - [ 0.0001617000000000, -0.0002313300000000, -0.0002085500000000 ] - [ 0.0001331500000000, 0.0002723600000000, 0.0000360700000000 ] - [ 0.0001617000000000, -0.0002085500000000, -0.0002313300000000 ] - [ 0.0001331500000000, 0.0000360700000000, 0.0002723600000000 ] - [ -0.0000860500000000, 0.0000347500000000, 0.0000347500000000 ] - [ 0.0000287800000000, -0.0000307000000000, -0.0000307000000000 ] - [ 0.0000879000000000, 0.0000563800000000, -0.0001248100000000 ] - 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