# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6690a20-d961-4d0d-a5c2-d004ac5864a8/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 Tb3SbO7 / Cmcm (63) / materials id 768766](https://mdr.nims.go.jp/datasets/e1acfcbe-5028-4067-8b2c-d2882898014d) ## 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: - [ 5.248213315000000, -3.671583185000000, 0.000000000000000 ] # a - [ 5.248213315000000, 3.671583185000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.453219180000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.485493190000000, 0.057715710000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.057715710000000, 0.485493190000000, 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: [ 0.514506810000000, 0.942284290000000, 0.750000000000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.942284290000000, 0.514506810000000, 0.250000000000000 ] mass: 158.925350 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: O # 9 coordinates: [ 0.151362970000000, 0.114464310000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.114464310000000, 0.151362970000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.563402790000000, 0.177836970000000, 0.534643500000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.177836970000000, 0.563402790000000, 0.034643500000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.177836970000000, 0.563402790000000, 0.465356500000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.563402790000000, 0.177836970000000, 0.965356500000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.408689780000000, 0.591310220000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.591310220000000, 0.408689780000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.436597210000000, 0.822163030000000, 0.034643500000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.822163030000000, 0.436597210000000, 0.534643500000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.436597210000000, 0.822163030000000, 0.465356500000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.822163030000000, 0.436597210000000, 0.965356500000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.885535690000000, 0.848637030000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.848637030000000, 0.885535690000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.095270517791444, -0.136181035484288, 0.000000000000000 ] # a* - [ 0.095270517791444, 0.136181035484288, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134170212340381 ] # c*unit_cell: lattice: - [ 10.496426630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.343166370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.453219180000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.771604450000000, 0.286111260000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.771604450000000, 0.713888740000000, 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: [ 0.228395550000000, 0.713888740000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.228395550000000, 0.286111260000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.271604450000000, 0.786111260000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.271604450000000, 0.213888740000000, 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: [ 0.728395550000000, 0.213888740000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.728395550000000, 0.786111260000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.632913640000000, 0.481550670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.632913640000000, 0.518449330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.870619880000000, 0.307217090000000, 0.534643500000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.870619880000000, 0.692782910000000, 0.034643500000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.870619880000000, 0.692782910000000, 0.465356500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.870619880000000, 0.307217090000000, 0.965356500000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.591310220000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.408689780000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.129380120000000, 0.692782910000000, 0.034643500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.129380120000000, 0.307217090000000, 0.534643500000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.129380120000000, 0.692782910000000, 0.465356500000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.129380120000000, 0.307217090000000, 0.965356500000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.367086360000000, 0.481550670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.367086360000000, 0.518449330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.132913640000000, 0.981550670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.132913640000000, 0.018449330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.370619880000000, 0.807217090000000, 0.534643500000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.370619880000000, 0.192782910000000, 0.034643500000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.370619880000000, 0.192782910000000, 0.465356500000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.370619880000000, 0.807217090000000, 0.965356500000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.091310220000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.908689780000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.629380120000000, 0.192782910000000, 0.034643500000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.629380120000000, 0.807217090000000, 0.534643500000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.629380120000000, 0.192782910000000, 0.465356500000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.629380120000000, 0.807217090000000, 0.965356500000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.867086360000000, 0.981550670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.867086360000000, 0.018449330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 10.496426630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.686332739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.453219180000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.771604450000000, 0.143055630000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.771604450000000, 0.643055630000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.771604450000000, 0.356944370000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.771604450000000, 0.856944370000000, 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: [ 0.228395550000000, 0.356944370000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.228395550000000, 0.856944370000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.228395550000000, 0.143055630000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.228395550000000, 0.643055630000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 13 coordinates: [ 0.271604450000000, 0.393055630000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.271604450000000, 0.893055630000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.271604450000000, 0.106944370000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.271604450000000, 0.606944370000000, 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: [ 0.728395550000000, 0.106944370000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 22 coordinates: [ 0.728395550000000, 0.606944370000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 23 coordinates: [ 0.728395550000000, 0.393055630000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 24 coordinates: [ 0.728395550000000, 0.893055630000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Sb # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 25 - 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