# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6ba0532-3a02-4491-a117-a4484b026660/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 LuTa3O9 / P2_1/m (11) / materials id 756704](https://mdr.nims.go.jp/datasets/d2e30f33-f866-448c-80ff-b83ffea16de6) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.151676660000000, 0.000000000000000, 0.004285580000000 ] # a - [ 0.000000000000000, 7.384151290000000, 0.000000000000000 ] # b - 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[ 10.303353319999999, 0.000000000000000, 0.008571160000000 ] # a - [ 0.000000000000000, 14.768302580000000, 0.000000000000000 ] # b - [ -0.369492700000000, 0.000000000000000, 8.193615370000000 ] # c points: - symbol: Lu # 1 coordinates: [ 0.016275810000000, 0.375000000000000, 0.433345010000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 2 coordinates: [ 0.516275810000000, 0.375000000000000, 0.433345010000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 3 coordinates: [ 0.016275810000000, 0.875000000000000, 0.433345010000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 4 coordinates: [ 0.516275810000000, 0.875000000000000, 0.433345010000000 ] mass: 174.966800 reduced_to: 1 - symbol: Lu # 5 coordinates: [ 0.483724190000000, 0.125000000000000, 0.566654990000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.983724190000000, 0.125000000000000, 0.566654990000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 7 coordinates: [ 0.483724190000000, 0.625000000000000, 0.566654990000000 ] mass: 174.966800 reduced_to: 5 - 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symbol: Ta # 17 coordinates: [ 0.234866140000000, 0.495989855000000, 0.695406700000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.734866140000000, 0.495989855000000, 0.695406700000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.234866140000000, 0.995989855000000, 0.695406700000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.734866140000000, 0.995989855000000, 0.695406700000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.234866140000000, 0.254010145000000, 0.695406700000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.734866140000000, 0.254010145000000, 0.695406700000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.234866140000000, 0.754010145000000, 0.695406700000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.734866140000000, 0.754010145000000, 0.695406700000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.265133860000000, 0.004010145000000, 0.304593300000000 ] mass: 180.947880 reduced_to: 25 - 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symbol: O # 80 coordinates: [ 0.833991725000000, 0.780189380000000, 0.882304960000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.339639770000000, 0.125000000000000, 0.351448700000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.839639770000000, 0.125000000000000, 0.351448700000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.339639770000000, 0.625000000000000, 0.351448700000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.839639770000000, 0.625000000000000, 0.351448700000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.373434390000000, 0.476180080000000, 0.533170020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.873434390000000, 0.476180080000000, 0.533170020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.373434390000000, 0.976180080000000, 0.533170020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.873434390000000, 0.976180080000000, 0.533170020000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.373434390000000, 0.273819920000000, 0.533170020000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.873434390000000, 0.273819920000000, 0.533170020000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.373434390000000, 0.773819920000000, 0.533170020000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.873434390000000, 0.773819920000000, 0.533170020000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.429873415000000, 0.465002360000000, 0.218625160000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.929873415000000, 0.465002360000000, 0.218625160000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.429873415000000, 0.965002360000000, 0.218625160000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.929873415000000, 0.965002360000000, 0.218625160000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.429873415000000, 0.284997640000000, 0.218625160000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.929873415000000, 0.284997640000000, 0.218625160000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.429873415000000, 0.784997640000000, 0.218625160000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.929873415000000, 0.784997640000000, 0.218625160000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.445787180000000, 0.125000000000000, 0.024863240000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.945787180000000, 0.125000000000000, 0.024863240000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.445787180000000, 0.625000000000000, 0.024863240000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.945787180000000, 0.625000000000000, 0.024863240000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Lu) - [ 4.851263790000000, 0.000000000000000, 0.498717170000000 ] - [ 0.000000000000000, 3.778742910000000, 0.000000000000000 ] - [ 0.237059140000000, 0.000000000000000, 3.612755180000000 ]- # 2 (Lu) - [ 4.851263790000000, 0.000000000000000, 0.498717170000000 ] - [ 0.000000000000000, 3.778742910000000, 0.000000000000000 ] - [ 0.237059140000000, 0.000000000000000, 3.612755180000000 ]- # 3 (Ta) - [ 7.362544620000000, 1.584644960000001, -0.991233840000000 ] - [ -1.775128380000000, 9.279022710000000, 0.404784080000000 ] - [ 1.797338560000000, 0.052824560000000, 7.954622960000000 ]- # 4 (Ta) - [ 7.362544620000000, -1.584644960000001, -0.991233840000000 ] - [ 1.775128379999999, 9.279022710000000, -0.404784080000000 ] - [ 1.797338559999999, -0.052824560000000, 7.954622960000000 ]- # 5 (Ta) - [ 6.203985530000000, -0.313689060000000, 0.474861370000000 ] - [ 1.143442620000000, 7.032397870000000, 0.418153320000000 ] - [ -0.624577590000000, 0.085212580000000, 6.700151860000000 ]- # 6 (Ta) - [ 6.203985530000000, 0.313689060000000, 0.474861370000000 ] - [ -1.143442620000000, 7.032397870000000, -0.418153320000000 ] - [ -0.624577590000000, -0.085212580000000, 6.700151860000000 ]- # 7 (Ta) - 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