# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c27dc04-5ad5-4b65-9664-8d04e1187d08/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 TmTaO4 / P2_1/c (14) / materials id 756898](https://mdr.nims.go.jp/datasets/8e564be0-537c-45e1-9f50-f3c8e8874b0f) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.409059270000000, 0.000000000000000, 0.051326090000000 ] # a - [ 0.000000000000000, 5.222419790000000, 0.000000000000000 ] # b - 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symbol: Tm # 3 coordinates: [ 0.355905070000000, 0.361057565000000, 0.556118995000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.355905070000000, 0.861057565000000, 0.556118995000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 5 coordinates: [ 0.355905070000000, 0.388942435000000, 0.306118995000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 6 coordinates: [ 0.355905070000000, 0.888942435000000, 0.306118995000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 7 coordinates: [ 0.355905070000000, 0.388942435000000, 0.806118995000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 8 coordinates: [ 0.355905070000000, 0.888942435000000, 0.806118995000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 9 coordinates: [ 0.644094930000000, 0.111057565000000, 0.193881005000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.644094930000000, 0.611057565000000, 0.193881005000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 11 coordinates: [ 0.644094930000000, 0.111057565000000, 0.693881005000000 ] mass: 168.934210 reduced_to: 9 - 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symbol: Ta # 30 coordinates: [ 0.835430880000000, 0.886397125000000, 0.342084290000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.835430880000000, 0.386397125000000, 0.842084290000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.835430880000000, 0.886397125000000, 0.842084290000000 ] mass: 180.947880 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.071564490000000, 0.449153670000000, 0.092306595000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.071564490000000, 0.949153670000000, 0.092306595000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.071564490000000, 0.449153670000000, 0.592306595000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.071564490000000, 0.949153670000000, 0.592306595000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.071564490000000, 0.300846330000000, 0.342306595000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.071564490000000, 0.800846330000000, 0.342306595000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 57 coordinates: [ 0.328432630000000, 0.498171430000000, 0.441875270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.328432630000000, 0.998171430000000, 0.441875270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.328432630000000, 0.498171430000000, 0.941875270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.328432630000000, 0.998171430000000, 0.941875270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.392303230000000, 0.246028270000000, 0.415450890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.392303230000000, 0.746028270000000, 0.415450890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.392303230000000, 0.246028270000000, 0.915450890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.392303230000000, 0.746028270000000, 0.915450890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.607696770000000, 0.253971730000000, 0.084549110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.607696770000000, 0.753971730000000, 0.084549110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.607696770000000, 0.253971730000000, 0.584549110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.607696770000000, 0.753971730000000, 0.584549110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.671567370000000, 0.001828570000000, 0.058124730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.671567370000000, 0.501828570000000, 0.058124730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.671567370000000, 0.001828570000000, 0.558124730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.671567370000000, 0.501828570000000, 0.558124730000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.607696770000000, 0.496028270000000, 0.334549110000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.607696770000000, 0.996028270000000, 0.334549110000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.607696770000000, 0.496028270000000, 0.834549110000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.607696770000000, 0.996028270000000, 0.834549110000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.671567370000000, 0.248171430000000, 0.308124730000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.671567370000000, 0.748171430000000, 0.308124730000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.671567370000000, 0.248171430000000, 0.808124730000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.671567370000000, 0.748171430000000, 0.808124730000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.831481680000000, 0.440757020000000, 0.216495015000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.831481680000000, 0.940757020000000, 0.216495015000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.831481680000000, 0.440757020000000, 0.716495015000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.831481680000000, 0.940757020000000, 0.716495015000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.831481680000000, 0.309242980000000, 0.466495015000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.831481680000000, 0.809242980000000, 0.466495015000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.831481680000000, 0.309242980000000, 0.966495015000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.831481680000000, 0.809242980000000, 0.966495015000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.928435510000000, 0.199153670000000, 0.157693405000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.928435510000000, 0.699153670000000, 0.157693405000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.928435510000000, 0.199153670000000, 0.657693405000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.928435510000000, 0.699153670000000, 0.657693405000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.928435510000000, 0.050846330000000, 0.407693405000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.928435510000000, 0.550846330000000, 0.407693405000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.928435510000000, 0.050846330000000, 0.907693405000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.928435510000000, 0.550846330000000, 0.907693405000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Tm) - [ 4.086296160000000, -0.427398410000000, 0.026511290000000 ] - [ -0.011296850000000, 4.262933560000000, -0.087186010000000 ] - [ 0.061567930000000, 0.138944470000000, 3.805356710000000 ]- # 2 (Tm) - [ 4.086296160000000, 0.427398410000000, 0.026511290000000 ] - [ 0.011296850000000, 4.262933560000000, 0.087186010000000 ] - [ 0.061567930000000, -0.138944470000000, 3.805356710000000 ]- # 3 (Tm) - [ 4.086296160000000, 0.427398410000000, 0.026511290000000 ] - [ 0.011296850000000, 4.262933560000000, 0.087186010000000 ] - [ 0.061567930000000, -0.138944470000000, 3.805356710000000 ]- # 4 (Tm) - [ 4.086296160000000, -0.427398410000000, 0.026511290000000 ] - [ -0.011296850000000, 4.262933560000000, -0.087186010000000 ] - [ 0.061567930000000, 0.138944470000000, 3.805356710000000 ]- # 5 (Ta) - [ 6.552835300000000, 0.376318160000000, 0.333368250000000 ] - [ -0.460241410000000, 6.697272660000000, 0.210169970000000 ] - [ 0.311546110000000, -1.077875640000000, 7.418248140000000 ]- # 6 (Ta) - [ 6.552835300000000, -0.376318160000000, 0.333368250000000 ] - [ 0.460241410000000, 6.697272660000000, -0.210169970000000 ] - [ 0.311546110000000, 1.077875640000000, 7.418248140000000 ]- # 7 (Ta) - [ 6.552835300000000, -0.376318160000000, 0.333368250000000 ] - [ 0.460241410000000, 6.697272660000000, -0.210169970000000 ] - [ 0.311546110000000, 1.077875640000000, 7.418248140000000 ]- # 8 (Ta) - [ 6.552835300000000, 0.376318160000000, 0.333368250000000 ] - [ -0.460241410000000, 6.697272660000000, 0.210169970000000 ] - [ 0.311546110000000, -1.077875640000000, 7.418248140000000 ]- # 9 (O) - 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