# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d680b25d-1347-4a87-9ff7-b53eb08336b0/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 NbCu3S4 / P-43m (215) / materials id 5621](https://mdr.nims.go.jp/datasets/f6b4188b-dc53-44a1-8809-769a0c1a8b13) ## 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: - [ 5.411272550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.411272550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.411272550000000 ] # c points: - symbol: S # 1 coordinates: [ 0.246811700000000, 0.753188300000000, 0.753188300000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.753188300000000, 0.753188300000000, 0.246811700000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.753188300000000, 0.246811700000000, 0.753188300000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.246811700000000, 0.246811700000000, 0.246811700000000 ] mass: 32.065000 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Nb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.184799414695902, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.184799414695902, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184799414695902 ] # c*unit_cell: lattice: - [ 5.411272550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.411272550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.411272550000000 ] # c points: - symbol: S # 1 coordinates: [ 0.246811700000000, 0.753188300000000, 0.753188300000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.753188300000000, 0.753188300000000, 0.246811700000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.753188300000000, 0.246811700000000, 0.753188300000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.246811700000000, 0.246811700000000, 0.246811700000000 ] mass: 32.065000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 8supercell: lattice: - [ 10.822545099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.822545099999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.822545099999999 ] # c points: - symbol: S # 1 coordinates: [ 0.123405850000000, 0.376594150000000, 0.376594150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.623405850000000, 0.376594150000000, 0.376594150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.123405850000000, 0.876594150000000, 0.376594150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.623405850000000, 0.876594150000000, 0.376594150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.123405850000000, 0.376594150000000, 0.876594150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.623405850000000, 0.376594150000000, 0.876594150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.123405850000000, 0.876594150000000, 0.876594150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.623405850000000, 0.876594150000000, 0.876594150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.376594150000000, 0.376594150000000, 0.123405850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.876594150000000, 0.376594150000000, 0.123405850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.376594150000000, 0.876594150000000, 0.123405850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.876594150000000, 0.876594150000000, 0.123405850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.376594150000000, 0.376594150000000, 0.623405850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.876594150000000, 0.376594150000000, 0.623405850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.376594150000000, 0.876594150000000, 0.623405850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.876594150000000, 0.876594150000000, 0.623405850000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.376594150000000, 0.123405850000000, 0.376594150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.876594150000000, 0.123405850000000, 0.376594150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.376594150000000, 0.623405850000000, 0.376594150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.876594150000000, 0.623405850000000, 0.376594150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.376594150000000, 0.123405850000000, 0.876594150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.876594150000000, 0.123405850000000, 0.876594150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.376594150000000, 0.623405850000000, 0.876594150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.876594150000000, 0.623405850000000, 0.876594150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.123405850000000, 0.123405850000000, 0.123405850000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.623405850000000, 0.123405850000000, 0.123405850000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.123405850000000, 0.623405850000000, 0.123405850000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.623405850000000, 0.623405850000000, 0.123405850000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.123405850000000, 0.123405850000000, 0.623405850000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.623405850000000, 0.123405850000000, 0.623405850000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.123405850000000, 0.623405850000000, 0.623405850000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.623405850000000, 0.623405850000000, 0.623405850000000 ] mass: 32.065000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Nb # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 57born_effective_charge:- # 1 (S) - [ -0.644497090000000, 0.478953600000000, 0.478953600000000 ] - [ 0.478953600000000, -0.644497090000000, -0.478953600000000 ] - [ 0.478953600000000, -0.478953600000000, -0.644497090000000 ]- # 2 (S) - [ -0.644497090000000, -0.478953600000000, 0.478953600000000 ] - [ -0.478953600000000, -0.644497090000000, 0.478953600000000 ] - [ 0.478953600000000, 0.478953600000000, -0.644497090000000 ]- # 3 (S) - [ -0.644497090000000, 0.478953600000000, -0.478953600000000 ] - [ 0.478953600000000, -0.644497090000000, 0.478953600000000 ] - [ -0.478953600000000, 0.478953600000000, -0.644497090000000 ]- # 4 (S) - [ -0.644497090000000, -0.478953600000000, -0.478953600000000 ] - [ -0.478953600000000, -0.644497090000000, -0.478953600000000 ] - [ -0.478953600000000, -0.478953600000000, -0.644497090000000 ]- # 5 (Cu) - [ -0.015484200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.353590290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.353590290000000 ]- # 6 (Cu) - [ 0.353590290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.353590290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.015484200000000 ]- # 7 (Cu) - [ 0.353590290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.015484200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.353590290000000 ]- # 8 (Nb) - [ 1.886291990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.886291990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.886291990000000 ]dielectric_constant: - [ 6.873965050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.873965050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.873965050000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0986263700000000, 0.0335200400000000, 0.0335200400000000 ] - [ -0.0000257400000000, -0.0003167300000000, -0.0003167300000000 ] - [ 0.0002907200000000, -0.0003181900000000, -0.0003380600000000 ] - [ 0.0002097000000000, 0.0001614400000000, -0.0000703900000000 ] - [ 0.0002907200000000, -0.0003380600000000, -0.0003181900000000 ] - [ 0.0002097000000000, -0.0000703900000000, 0.0001614400000000 ] - [ 0.0000155400000000, -0.0000613200000000, -0.0000613200000000 ] - [ 0.0001239600000000, -0.0001170900000000, -0.0001170900000000 ] - [ 0.0000017800000000, -0.0000394400000000, -0.0000406600000000 ] - 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