# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8a15ef0-3a5e-47a6-9d84-68bc80b8ab47/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 NaCuO / I4/mmm (139) / materials id 7469](https://mdr.nims.go.jp/datasets/8e44bf31-fb19-4c80-9e7c-2455a4db7f30) ## 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: - [ -4.356915900000000, 4.356915900000000, 2.333635710000000 ] # a - [ 4.356915900000000, -4.356915900000000, 2.333635710000000 ] # b - [ 4.356915900000000, 4.356915900000000, -2.333635710000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.704559850000000, 0.704559850000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.295440150000000, 0.000000000000000, 0.295440150000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.704559850000000, 0.000000000000000, 0.704559850000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.295440150000000, 0.295440150000000 ] mass: 15.999400 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.175480190000000, 0.675480190000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.824519810000000, 0.500000000000000, 0.324519810000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.175480190000000, 0.500000000000000, 0.675480190000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.824519810000000, 0.324519810000000 ] mass: 22.989769 - symbol: Cu # 9 coordinates: [ 0.148844600000000, 0.148844600000000, 0.297689200000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.851155400000000, 0.148844600000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.148844600000000, 0.851155400000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.851155400000000, 0.851155400000000, 0.702310800000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.114760076043699, 0.214257948598155 ] # a* - [ 0.114760076043699, 0.000000000000000, 0.214257948598155 ] # b* - [ 0.114760076043699, 0.114760076043699, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.713831799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.713831799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.667271420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.204559850000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.795440150000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.204559850000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.795440150000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.704559850000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.295440150000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.704559850000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.295440150000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.175480190000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.824519810000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.175480190000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.824519810000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.675480190000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.324519810000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.675480190000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 16 coordinates: [ 0.324519810000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Cu # 17 coordinates: [ 0.648844600000000, 0.648844600000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.648844600000000, 0.351155400000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.351155400000000, 0.648844600000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.351155400000000, 0.351155400000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.148844600000000, 0.148844600000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.148844600000000, 0.851155400000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 23 coordinates: [ 0.851155400000000, 0.148844600000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.851155400000000, 0.851155400000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 20supercell: lattice: - [ 8.713831799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.713831799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.334542839999999 ] # c points: - symbol: O # 1 coordinates: [ 0.204559850000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.204559850000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.795440150000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.795440150000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.204559850000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.204559850000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.795440150000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.795440150000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.704559850000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.704559850000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.295440150000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.295440150000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.704559850000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.704559850000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.295440150000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.295440150000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: Na # 17 coordinates: [ 0.175480190000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.175480190000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.824519810000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.824519810000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.175480190000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.175480190000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.824519810000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.824519810000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.675480190000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 26 coordinates: [ 0.675480190000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.324519810000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.324519810000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.675480190000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 30 coordinates: [ 0.000000000000000, 0.675480190000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 31 coordinates: [ 0.324519810000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 32 coordinates: [ 0.324519810000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 23 - symbol: Cu # 33 coordinates: [ 0.648844600000000, 0.648844600000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.648844600000000, 0.648844600000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.648844600000000, 0.351155400000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.648844600000000, 0.351155400000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.351155400000000, 0.648844600000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.351155400000000, 0.648844600000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.351155400000000, 0.351155400000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.351155400000000, 0.351155400000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.148844600000000, 0.148844600000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 42 coordinates: [ 0.148844600000000, 0.148844600000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 43 coordinates: [ 0.148844600000000, 0.851155400000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 44 coordinates: [ 0.148844600000000, 0.851155400000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 45 coordinates: [ 0.851155400000000, 0.148844600000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.851155400000000, 0.148844600000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.851155400000000, 0.851155400000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 48 coordinates: [ 0.851155400000000, 0.851155400000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 39born_effective_charge:- # 1 (O) - [ -1.589331460000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.965309740000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.731219070000000 ]- # 2 (O) - [ -1.965309740000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.589331460000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.731219070000000 ]- # 3 (O) - [ -1.965309740000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.589331460000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.731219070000000 ]- # 4 (O) - [ -1.589331460000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.965309740000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.731219070000000 ]- # 5 (Na) - [ 0.901436520000000, -0.000000000000000, -0.000000000000000 ] - 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