# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10e6f8e1-5d39-440e-93af-e198b328106e/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 Tb(HO)3 / P6_3/m (176) / materials id 24121](https://mdr.nims.go.jp/datasets/4dad24e2-59ca-4899-bd08-a4110e7b6d7d) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.228781080000000, 0.000000030000000, 0.000000000000000 ] # a - [ -3.114390560000000, 5.394282640000000, 0.000000000000000 ] # b - 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symbol: O # 85 coordinates: [ 0.458580815000000, 0.155121570000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.958580815000000, 0.155121570000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.458580815000000, 0.655121570000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.958580815000000, 0.655121570000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.041419185000000, 0.344878430000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.541419185000000, 0.344878430000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.041419185000000, 0.844878430000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.541419185000000, 0.844878430000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.041419185000000, 0.344878430000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.541419185000000, 0.344878430000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.041419185000000, 0.844878430000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.541419185000000, 0.844878430000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: Tb # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 105born_effective_charge:- # 1 (H) - [ 0.483674210000000, -0.007899450000000, 0.000000000000000 ] - [ -0.055163680000000, 0.256411990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536326830000000 ]- # 2 (H) - [ 0.285920408708842, -0.059009530631618, 0.000000000000000 ] - [ -0.106273760096312, 0.454165791291158, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536326830000000 ]- # 3 (H) - [ 0.285920408708842, -0.059009530631618, 0.000000000000000 ] - [ -0.106273760096312, 0.454165791291158, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536326830000000 ]- # 4 (H) - [ 0.483674210000000, -0.007899450000000, 0.000000000000000 ] - [ -0.055163680000000, 0.256411990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536326830000000 ]- # 5 (H) - [ 0.340534681369763, 0.137805325410374, 0.000000000000000 ] - [ 0.090541095451827, 0.399551518630237, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536326830000000 ]- # 6 (H) - [ 0.340534681369763, 0.137805325410374, 0.000000000000000 ] - [ 0.090541095451827, 0.399551518630237, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536326830000000 ]- # 7 (O) - [ -1.161523130000000, -0.067541490000000, 0.000000000000000 ] - [ -0.027575150000000, -1.895165220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.837835110000000 ]- # 8 (O) - [ -1.670567984268312, 0.321472333407545, 0.000000000000000 ] - [ 0.361438673799570, -1.386120365731688, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.837835110000001 ]- # 9 (O) - [ -1.161523130000000, -0.067541490000000, 0.000000000000000 ] - [ -0.027575150000000, -1.895165220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.837835110000001 ]- # 10 (O) - [ -1.670567984268312, 0.321472333407545, 0.000000000000000 ] - [ 0.361438673799570, -1.386120365731688, 0.000000000000000 ] - 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