# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68b4c4e3-ce18-4e9d-8048-0be8084d0c5c/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 TbTaO4 / C2/c (15) / materials id 554593](https://mdr.nims.go.jp/datasets/66345870-ac6c-4b35-b72b-f985b1705810) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.478131410000000, -5.463679055000000, 0.008394930000000 ] # a - [ 3.478131410000000, 5.463679055000000, 0.008394930000000 ] # b - [ -3.281621270000000, 0.000000000000000, 3.840780169999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.632054000000000, 0.367946000000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.367946000000000, 0.632054000000000, 0.750000000000000 ] mass: 158.925350 - symbol: Ta # 3 coordinates: [ 0.900014040000000, 0.099985960000000, 0.750000000000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.099985960000000, 0.900014040000000, 0.250000000000000 ] mass: 180.947880 - symbol: O # 5 coordinates: [ 0.788384950000000, 0.727535650000000, 0.784600600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.945734870000000, 0.367079510000000, 0.659462170000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.211615050000000, 0.272464350000000, 0.215399400000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.367079510000000, 0.945734870000000, 0.159462170000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.272464350000000, 0.211615050000000, 0.715399400000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.632920490000000, 0.054265130000000, 0.840537830000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.054265130000000, 0.632920490000000, 0.340537830000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.727535650000000, 0.788384950000000, 0.284600600000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.143459501988070, -0.091513428033887, 0.122573990770125 ] # a* - [ 0.143459501988070, 0.091513428033887, 0.122573990770125 ] # b* - [ -0.000627129085091, 0.000000000000000, 0.259827940075864 ] # c*unit_cell: lattice: - [ 6.956262820000000, 0.000000000000000, 0.016789860000000 ] # a - [ 0.000000000000000, 10.927358110000000, 0.000000000000000 ] # b - [ -3.281621270000000, 0.000000000000000, 3.840780170000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.367946000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.632054000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.867946000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.132054000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Ta # 5 coordinates: [ 0.500000000000000, 0.599985960000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.500000000000000, 0.400014040000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.099985960000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.900014040000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.257960300000000, 0.469575350000000, 0.784600600000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.656407190000000, 0.710672320000000, 0.659462170000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.742039700000000, 0.530424650000000, 0.215399400000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.656407190000000, 0.289327680000000, 0.159462170000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.742039700000000, 0.469575350000000, 0.715399400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.343592810000000, 0.710672320000000, 0.840537830000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.343592810000000, 0.289327680000000, 0.340537830000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.257960300000000, 0.530424650000000, 0.284600600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.757960300000000, 0.969575350000000, 0.784600600000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.156407190000000, 0.210672320000000, 0.659462170000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.242039700000000, 0.030424650000000, 0.215399400000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.156407190000000, 0.789327680000000, 0.159462170000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.242039700000000, 0.969575350000000, 0.715399400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.843592810000000, 0.210672320000000, 0.840537830000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.843592810000000, 0.789327680000000, 0.340537830000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.757960300000000, 0.030424650000000, 0.284600600000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 13.912525640000000, 0.000000000000000, 0.033579720000000 ] # a - [ 0.000000000000000, 10.927358110000000, 0.000000000000000 ] # b - [ -9.844863810000000, 0.000000000000000, 11.522340509999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.367946000000000, 0.083333333333333 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.500000000000000, 0.367946000000000, 0.083333333333333 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.367946000000000, 0.416666666666667 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.367946000000000, 0.416666666666667 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.000000000000000, 0.367946000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.500000000000000, 0.367946000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.632054000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.500000000000000, 0.632054000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.000000000000000, 0.632054000000000, 0.583333333333333 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.500000000000000, 0.632054000000000, 0.583333333333333 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 11 coordinates: [ 0.000000000000000, 0.632054000000000, 0.916666666666667 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 12 coordinates: [ 0.500000000000000, 0.632054000000000, 0.916666666666667 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 13 coordinates: [ 0.250000000000000, 0.867946000000000, 0.083333333333333 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.750000000000000, 0.867946000000000, 0.083333333333333 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.250000000000000, 0.867946000000000, 0.416666666666667 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 16 coordinates: [ 0.750000000000000, 0.867946000000000, 0.416666666666667 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 17 coordinates: [ 0.250000000000000, 0.867946000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 18 coordinates: [ 0.750000000000000, 0.867946000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 19 coordinates: [ 0.250000000000000, 0.132054000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 20 coordinates: [ 0.750000000000000, 0.132054000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 21 coordinates: [ 0.250000000000000, 0.132054000000000, 0.583333333333333 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 22 coordinates: [ 0.750000000000000, 0.132054000000000, 0.583333333333333 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 23 coordinates: [ 0.250000000000000, 0.132054000000000, 0.916666666666667 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 24 coordinates: [ 0.750000000000000, 0.132054000000000, 0.916666666666667 ] mass: 158.925350 reduced_to: 7 - symbol: Ta # 25 coordinates: [ 0.250000000000000, 0.599985960000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.750000000000000, 0.599985960000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.250000000000000, 0.599985960000000, 0.583333333333333 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.750000000000000, 0.599985960000000, 0.583333333333333 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.250000000000000, 0.599985960000000, 0.916666666666667 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 30 coordinates: [ 0.750000000000000, 0.599985960000000, 0.916666666666667 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 31 coordinates: [ 0.250000000000000, 0.400014040000000, 0.083333333333333 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 32 coordinates: [ 0.750000000000000, 0.400014040000000, 0.083333333333333 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 33 coordinates: [ 0.250000000000000, 0.400014040000000, 0.416666666666667 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 34 coordinates: [ 0.750000000000000, 0.400014040000000, 0.416666666666667 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 35 coordinates: [ 0.250000000000000, 0.400014040000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 36 coordinates: [ 0.750000000000000, 0.400014040000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 37 coordinates: [ 0.000000000000000, 0.099985960000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 38 coordinates: [ 0.500000000000000, 0.099985960000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 39 coordinates: [ 0.000000000000000, 0.099985960000000, 0.583333333333333 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 40 coordinates: [ 0.500000000000000, 0.099985960000000, 0.583333333333333 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 41 coordinates: [ 0.000000000000000, 0.099985960000000, 0.916666666666667 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 42 coordinates: [ 0.500000000000000, 0.099985960000000, 0.916666666666667 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 43 coordinates: [ 0.000000000000000, 0.900014040000000, 0.083333333333333 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 44 coordinates: [ 0.500000000000000, 0.900014040000000, 0.083333333333333 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 45 coordinates: [ 0.000000000000000, 0.900014040000000, 0.416666666666667 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 46 coordinates: [ 0.500000000000000, 0.900014040000000, 0.416666666666667 ] mass: 180.947880 reduced_to: 31 - symbol: Ta # 47 coordinates: [ 0.000000000000000, 0.900014040000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 31 - 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