# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/456d5d14-978c-4d14-9811-5e1773c47098/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 Tb3TaO7 / Cmcm (63) / materials id 754550](https://mdr.nims.go.jp/datasets/d9885abb-0e28-4b86-af1d-a6ae9b3058bc) ## 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: - [ 5.271835085000000, -3.632773930000000, 0.000000000000000 ] # a - [ 5.271835085000000, 3.632773930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.455325290000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.980988990000000, 0.563433470000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.563433470000000, 0.980988990000000, 0.750000000000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.436566530000000, 0.019011010000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.019011010000000, 0.436566530000000, 0.750000000000000 ] mass: 158.925350 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: O # 9 coordinates: [ 0.609382070000000, 0.654001710000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.654001710000000, 0.609382070000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.677310090000000, 0.063756630000000, 0.037133840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.677310090000000, 0.063756630000000, 0.462866160000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.063756630000000, 0.677310090000000, 0.962866160000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.063756630000000, 0.677310090000000, 0.537133840000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.917962310000000, 0.082037690000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.082037690000000, 0.917962310000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.936243370000000, 0.322689910000000, 0.037133840000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.322689910000000, 0.936243370000000, 0.537133840000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.936243370000000, 0.322689910000000, 0.462866160000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.322689910000000, 0.936243370000000, 0.962866160000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.390617930000000, 0.345998290000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.345998290000000, 0.390617930000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.094843634510240, -0.137635869898461, 0.000000000000000 ] # a* - [ 0.094843634510240, 0.137635869898461, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134132309604428 ] # c*unit_cell: lattice: - [ 10.543670170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.265547860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.455325290000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.272211230000000, 0.291222240000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.272211230000000, 0.708777760000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.727788770000000, 0.291222240000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.727788770000000, 0.708777760000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.772211230000000, 0.791222240000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.772211230000000, 0.208777760000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 11 coordinates: [ 0.227788770000000, 0.791222240000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 12 coordinates: [ 0.227788770000000, 0.208777760000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 6 - symbol: Ta # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.131691890000000, 0.522309820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.131691890000000, 0.477690180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.370533360000000, 0.693223270000000, 0.037133840000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.370533360000000, 0.693223270000000, 0.462866160000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.370533360000000, 0.306776730000000, 0.962866160000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.370533360000000, 0.306776730000000, 0.537133840000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.582037690000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.417962310000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.629466640000000, 0.693223270000000, 0.037133840000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.629466640000000, 0.306776730000000, 0.537133840000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.629466640000000, 0.693223270000000, 0.462866160000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.629466640000000, 0.306776730000000, 0.962866160000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.868308110000000, 0.477690180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.868308110000000, 0.522309820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.631691890000000, 0.022309820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.631691890000000, 0.977690180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.870533360000000, 0.193223270000000, 0.037133840000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.870533360000000, 0.193223270000000, 0.462866160000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.870533360000000, 0.806776730000000, 0.962866160000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.870533360000000, 0.806776730000000, 0.537133840000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.082037690000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.917962310000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.129466640000000, 0.193223270000000, 0.037133840000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.129466640000000, 0.806776730000000, 0.537133840000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.129466640000000, 0.193223270000000, 0.462866160000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.129466640000000, 0.806776730000000, 0.962866160000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.368308110000000, 0.977690180000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.368308110000000, 0.022309820000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 10.543670170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.531095720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.455325290000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.272211230000000, 0.145611120000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.272211230000000, 0.645611120000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.272211230000000, 0.354388880000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.272211230000000, 0.854388880000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.727788770000000, 0.145611120000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.727788770000000, 0.645611120000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.727788770000000, 0.354388880000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.727788770000000, 0.854388880000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 13 coordinates: [ 0.772211230000000, 0.395611120000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.772211230000000, 0.895611120000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.772211230000000, 0.104388880000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.772211230000000, 0.604388880000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 18 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 19 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 21 coordinates: [ 0.227788770000000, 0.395611120000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 22 coordinates: [ 0.227788770000000, 0.895611120000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 23 coordinates: [ 0.227788770000000, 0.104388880000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 24 coordinates: [ 0.227788770000000, 0.604388880000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 11 - symbol: Ta # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 27 - symbol: Ta # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 27 - symbol: Ta # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 27 - symbol: Ta # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 27 - symbol: O # 33 coordinates: [ 0.131691890000000, 0.261154910000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.131691890000000, 0.761154910000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.131691890000000, 0.238845090000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 35 - 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