# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57c7768e-e4ab-44cc-8c7d-384c389bf1a9/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 Tm(HO)3 / P2_1/m (11) / materials id 625465](https://mdr.nims.go.jp/datasets/a69157dc-f0cf-4d58-8189-f30c1e5cfb55) ## 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, 2 ]primitive_cell: lattice: - [ 6.151170240000000, 0.000000000000000, -0.112957500000000 ] # a - [ 0.000000000000000, 3.416847580000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.802406030000000, 0.375000000000000, 0.957664060000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.302406030000000, 0.875000000000000, 0.957664060000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.802406030000000, 0.875000000000000, 0.957664060000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.042324640000000, 0.375000000000000, 0.344725060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.542324640000000, 0.375000000000000, 0.344725060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.042324640000000, 0.875000000000000, 0.344725060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.542324640000000, 0.875000000000000, 0.344725060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.042324640000000, 0.375000000000000, 0.844725060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.542324640000000, 0.375000000000000, 0.844725060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.042324640000000, 0.875000000000000, 0.844725060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.542324640000000, 0.875000000000000, 0.844725060000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.155282315000000, 0.375000000000000, 0.197652990000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.655282315000000, 0.375000000000000, 0.197652990000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.155282315000000, 0.875000000000000, 0.197652990000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.655282315000000, 0.875000000000000, 0.197652990000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.155282315000000, 0.375000000000000, 0.697652990000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.655282315000000, 0.375000000000000, 0.697652990000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.155282315000000, 0.875000000000000, 0.697652990000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.655282315000000, 0.875000000000000, 0.697652990000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Tm) - [ 3.410743030000000, 0.000000000000000, -0.004805410000000 ] - [ 0.000000000000000, 3.852767960000000, 0.000000000000000 ] - [ 0.004257960000000, 0.000000000000000, 3.410964080000000 ]- # 2 (Tm) - [ 3.410743030000001, 0.000000000000000, -0.004805410000000 ] - [ 0.000000000000000, 3.852767960000000, 0.000000000000000 ] - [ 0.004257960000000, 0.000000000000000, 3.410964080000000 ]- # 3 (H) - [ 0.289103040000000, 0.000000000000000, -0.069547020000000 ] - [ 0.000000000000000, 0.547298180000000, 0.000000000000000 ] - [ -0.114542360000000, 0.000000000000000, 0.476169220000000 ]- # 4 (H) - [ 0.349634620000000, 0.000000000000000, 0.149766960000000 ] - [ 0.000000000000000, 0.547109140000000, 0.000000000000000 ] - [ 0.104749720000000, 0.000000000000000, 0.415112820000000 ]- # 5 (H) - [ 0.509315130000000, 0.000000000000000, -0.012174990000000 ] - [ 0.000000000000000, 0.547849100000000, 0.000000000000000 ] - [ -0.057240390000000, 0.000000000000000, 0.256180770000000 ]- # 6 (H) - [ 0.289103040000000, 0.000000000000000, -0.069547020000000 ] - [ 0.000000000000000, 0.547298180000000, 0.000000000000000 ] - [ -0.114542360000000, 0.000000000000000, 0.476169220000000 ]- # 7 (H) - [ 0.349634620000000, 0.000000000000000, 0.149766960000000 ] - [ 0.000000000000000, 0.547109140000000, 0.000000000000000 ] - [ 0.104749720000000, 0.000000000000000, 0.415112820000000 ]- # 8 (H) - [ 0.509315130000000, 0.000000000000000, -0.012174990000000 ] - [ 0.000000000000000, 0.547849100000000, 0.000000000000000 ] - [ -0.057240390000000, 0.000000000000000, 0.256180770000000 ]- # 9 (O) - [ -1.179051990000000, 0.000000000000000, -0.088060540000000 ] - [ 0.000000000000000, -1.831429990000000, 0.000000000000000 ] - [ -0.046101490000000, 0.000000000000000, -1.860133650000000 ]- # 10 (O) - [ -1.747786480000000, 0.000000000000000, -0.282314410000000 ] - [ 0.000000000000000, -1.831789060000000, 0.000000000000000 ] - 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