# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce7d115f-b1ed-4fea-a416-12a1c737ac63/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 KCuO / I4/mmm (139) / materials id 7911](https://mdr.nims.go.jp/datasets/c636a122-00b6-48a4-b3e4-cc6018eec357) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.609102145000000, 4.609102145000000, 2.748786225000000 ] # a - [ 4.609102145000000, -4.609102145000000, 2.748786225000000 ] # b - [ 4.609102145000000, 4.609102145000000, -2.748786225000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.721200210000000, 0.721200210000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.721200210000000, 0.000000000000000, 0.721200210000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.278799790000000, 0.000000000000000, 0.278799790000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.278799790000000, 0.278799790000000 ] mass: 15.999400 - symbol: K # 5 coordinates: [ 0.192062240000000, 0.500000000000000, 0.692062240000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.807937760000000, 0.500000000000000, 0.307937760000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.192062240000000, 0.692062240000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.807937760000000, 0.307937760000000 ] mass: 39.098300 - symbol: Cu # 9 coordinates: [ 0.138815740000000, 0.138815740000000, 0.277631480000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.138815740000000, 0.861184260000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.861184260000000, 0.861184260000000, 0.722368520000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.861184260000000, 0.138815740000000, 0.000000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.108480997875563, 0.181898466840578 ] # a* - [ 0.108480997875563, 0.000000000000000, 0.181898466840578 ] # b* - [ 0.108480997875563, 0.108480997875563, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.218204289999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.218204289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.497572450000000 ] # c points: - symbol: O # 1 coordinates: [ 0.721200210000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.721200210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.278799790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.278799790000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.221200210000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.221200210000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.778799790000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.778799790000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.692062240000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.307937760000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.692062240000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.307937760000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.500000000000000, 0.192062240000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.807937760000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 15 coordinates: [ 0.192062240000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 16 coordinates: [ 0.807937760000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 12 - symbol: Cu # 17 coordinates: [ 0.138815740000000, 0.138815740000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.861184260000000, 0.138815740000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.861184260000000, 0.861184260000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.138815740000000, 0.861184260000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.638815740000000, 0.638815740000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.361184260000000, 0.638815740000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 23 coordinates: [ 0.361184260000000, 0.361184260000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.638815740000000, 0.361184260000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 20supercell: lattice: - [ 9.218204289999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.218204289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.995144900000000 ] # c points: - symbol: O # 1 coordinates: [ 0.721200210000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.721200210000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.721200210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.721200210000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.278799790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.278799790000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.278799790000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.278799790000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.221200210000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.221200210000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.221200210000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: K # 30 coordinates: [ 0.192062240000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 31 coordinates: [ 0.807937760000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 32 coordinates: [ 0.807937760000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 23 - symbol: Cu # 33 coordinates: [ 0.138815740000000, 0.138815740000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.138815740000000, 0.138815740000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.861184260000000, 0.138815740000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.861184260000000, 0.138815740000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.861184260000000, 0.861184260000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.861184260000000, 0.861184260000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.138815740000000, 0.861184260000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.138815740000000, 0.861184260000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.638815740000000, 0.638815740000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 42 coordinates: [ 0.638815740000000, 0.638815740000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 43 coordinates: [ 0.361184260000000, 0.638815740000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 44 coordinates: [ 0.361184260000000, 0.638815740000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 45 coordinates: [ 0.361184260000000, 0.361184260000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.361184260000000, 0.361184260000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.638815740000000, 0.361184260000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 48 coordinates: [ 0.638815740000000, 0.361184260000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 39born_effective_charge:- # 1 (O) - [ -1.815744230000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.632364290000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.807555050000000 ]- # 2 (O) - [ -1.632364290000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.815744230000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.807555050000000 ]- # 3 (O) - [ -1.632364290000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.815744230000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.807555050000000 ]- # 4 (O) - [ -1.815744230000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.632364290000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.807555050000000 ]- # 5 (K) - [ 1.396296530000000, -0.000000000000000, -0.000000000000000 ] - 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