# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c22f8b87-3bea-4aba-b6ba-0bb700f936b7/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 Tb3NbO7 / Cmcm (63) / materials id 756135](https://mdr.nims.go.jp/datasets/e36aa584-0103-4996-a776-6dcf399a911d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.275969715000000, -3.631264280000000, 0.000000000000000 ] # a - [ 5.275969715000000, 3.631264280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.471138650000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.480647640000000, 0.065710100000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.065710100000000, 0.480647640000000, 0.750000000000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.934289900000000, 0.519352360000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.519352360000000, 0.934289900000000, 0.750000000000000 ] mass: 158.925350 - symbol: Nb # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 - symbol: O # 9 coordinates: [ 0.108858190000000, 0.154578470000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.154578470000000, 0.108858190000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.564495220000000, 0.175341500000000, 0.538320070000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.175341500000000, 0.564495220000000, 0.038320070000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.175341500000000, 0.564495220000000, 0.461679930000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.564495220000000, 0.175341500000000, 0.961679930000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.586860050000000, 0.413139950000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.413139950000000, 0.586860050000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.824658500000000, 0.435504780000000, 0.538320070000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.435504780000000, 0.824658500000000, 0.038320070000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.435504780000000, 0.824658500000000, 0.461679930000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.824658500000000, 0.435504780000000, 0.961679930000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.845421530000000, 0.891141810000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.891141810000000, 0.845421530000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094769308204795, -0.137693090187311, 0.000000000000000 ] # a* - [ 0.094769308204795, 0.137693090187311, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133848406092691 ] # c*unit_cell: lattice: - [ 10.551939429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.262528560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.471138650000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.773178870000000, 0.292531230000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.773178870000000, 0.707468770000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.226821130000000, 0.292531230000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.226821130000000, 0.707468770000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.273178870000000, 0.792531230000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.273178870000000, 0.207468770000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 11 coordinates: [ 0.726821130000000, 0.792531230000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.726821130000000, 0.207468770000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Nb # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 14 - symbol: Nb # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.631718330000000, 0.522860140000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.631718330000000, 0.477139860000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.869918360000000, 0.305423140000000, 0.538320070000000 ] mass: 15.999400 reduced_to: 19 - 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symbol: O # 29 coordinates: [ 0.368281670000000, 0.522860140000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.368281670000000, 0.477139860000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.131718330000000, 0.022860140000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.131718330000000, 0.977139860000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.369918360000000, 0.805423140000000, 0.538320070000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.369918360000000, 0.194576860000000, 0.038320070000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.369918360000000, 0.194576860000000, 0.461679930000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.369918360000000, 0.805423140000000, 0.961679930000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.913139950000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.086860050000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.630081640000000, 0.805423140000000, 0.538320070000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.630081640000000, 0.194576860000000, 0.038320070000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.630081640000000, 0.194576860000000, 0.461679930000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.630081640000000, 0.805423140000000, 0.961679930000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.868281670000000, 0.022860140000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.868281670000000, 0.977139860000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 10.551939429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.525057120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.471138650000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.773178870000000, 0.146265615000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.773178870000000, 0.646265615000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.773178870000000, 0.353734385000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.773178870000000, 0.853734385000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.226821130000000, 0.146265615000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.226821130000000, 0.646265615000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.226821130000000, 0.353734385000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.226821130000000, 0.853734385000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 13 coordinates: [ 0.273178870000000, 0.396265615000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.273178870000000, 0.896265615000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.273178870000000, 0.103734385000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.273178870000000, 0.603734385000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 17 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 18 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 19 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 21 coordinates: [ 0.726821130000000, 0.396265615000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 22 coordinates: [ 0.726821130000000, 0.896265615000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 23 coordinates: [ 0.726821130000000, 0.103734385000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 24 coordinates: [ 0.726821130000000, 0.603734385000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Nb # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - 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