# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7affbd34-1a5f-48d2-8742-71ab6bc41dc6/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 NbCu3Se4 / P-43m (215) / materials id 4043](https://mdr.nims.go.jp/datasets/be9c3628-d854-428c-a858-e5d19f4da96a) ## 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: - [ 5.579639800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.579639800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.579639800000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - 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: Se # 4 coordinates: [ 0.253677330000000, 0.253677330000000, 0.253677330000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.746322670000000, 0.746322670000000, 0.253677330000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.746322670000000, 0.253677330000000, 0.746322670000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.253677330000000, 0.746322670000000, 0.746322670000000 ] mass: 78.960000 - symbol: Nb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.179223038734508, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.179223038734508, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179223038734508 ] # c*unit_cell: lattice: - [ 5.579639800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.579639800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.579639800000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 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: Se # 4 coordinates: [ 0.253677330000000, 0.253677330000000, 0.253677330000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.746322670000000, 0.746322670000000, 0.253677330000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.746322670000000, 0.253677330000000, 0.746322670000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.253677330000000, 0.746322670000000, 0.746322670000000 ] mass: 78.960000 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 8supercell: lattice: - [ 11.159279600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.159279600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.159279600000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 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: Se # 25 coordinates: [ 0.126838665000000, 0.126838665000000, 0.126838665000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.626838665000000, 0.126838665000000, 0.126838665000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.126838665000000, 0.626838665000000, 0.126838665000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.626838665000000, 0.626838665000000, 0.126838665000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.126838665000000, 0.126838665000000, 0.626838665000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.626838665000000, 0.126838665000000, 0.626838665000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.126838665000000, 0.626838665000000, 0.626838665000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.626838665000000, 0.626838665000000, 0.626838665000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.373161335000000, 0.373161335000000, 0.126838665000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.873161335000000, 0.373161335000000, 0.126838665000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.373161335000000, 0.873161335000000, 0.126838665000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.873161335000000, 0.873161335000000, 0.126838665000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.373161335000000, 0.373161335000000, 0.626838665000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.873161335000000, 0.373161335000000, 0.626838665000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.373161335000000, 0.873161335000000, 0.626838665000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.873161335000000, 0.873161335000000, 0.626838665000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.373161335000000, 0.126838665000000, 0.373161335000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.873161335000000, 0.126838665000000, 0.373161335000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.373161335000000, 0.626838665000000, 0.373161335000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.873161335000000, 0.626838665000000, 0.373161335000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.373161335000000, 0.126838665000000, 0.873161335000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.873161335000000, 0.126838665000000, 0.873161335000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.373161335000000, 0.626838665000000, 0.873161335000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.873161335000000, 0.626838665000000, 0.873161335000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.126838665000000, 0.373161335000000, 0.373161335000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.626838665000000, 0.373161335000000, 0.373161335000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.126838665000000, 0.873161335000000, 0.373161335000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.626838665000000, 0.873161335000000, 0.373161335000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.126838665000000, 0.373161335000000, 0.873161335000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.626838665000000, 0.373161335000000, 0.873161335000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.126838665000000, 0.873161335000000, 0.873161335000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.626838665000000, 0.873161335000000, 0.873161335000000 ] mass: 78.960000 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 (Cu) - [ 0.160357440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.316609200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.316609200000000 ]- # 2 (Cu) - [ 0.316609200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.316609200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.160357440000000 ]- # 3 (Cu) - [ 0.316609200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.160357440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.316609200000000 ]- # 4 (Se) - [ -0.535631620000000, -0.497987760000000, -0.497987760000000 ] - [ -0.497987760000000, -0.535631620000000, -0.497987760000000 ] - [ -0.497987760000000, -0.497987760000000, -0.535631620000000 ]- # 5 (Se) - [ -0.535631620000000, -0.497987760000000, 0.497987760000000 ] - [ -0.497987760000000, -0.535631620000000, 0.497987760000000 ] - [ 0.497987760000000, 0.497987760000000, -0.535631620000000 ]- # 6 (Se) - [ -0.535631620000000, 0.497987760000000, -0.497987760000000 ] - [ 0.497987760000000, -0.535631620000000, 0.497987760000000 ] - [ -0.497987760000000, 0.497987760000000, -0.535631620000000 ]- # 7 (Se) - [ -0.535631620000000, 0.497987760000000, 0.497987760000000 ] - [ 0.497987760000000, -0.535631620000000, -0.497987760000000 ] - [ 0.497987760000000, -0.497987760000000, -0.535631620000000 ]- # 8 (Nb) - [ 1.348950640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.348950640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.348950640000000 ]dielectric_constant: - [ 8.044053390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.044053390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.044053390000000 ]displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0448956900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000146600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002608400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000654500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001057700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004652700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000377500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000109100000000, 0.0000000000000000 ] - 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