# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d748ae9-8948-4f72-835c-2a8daee91ef3/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 625416](https://mdr.nims.go.jp/datasets/40a20caa-753a-4817-9e13-ee09f02dec5b) ## 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: - [ 6.228861220000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.114430630000000, 5.394352050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.515570210000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 158.925350 - symbol: H # 3 coordinates: [ 0.131280650000000, 0.853585950000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.722305290000000, 0.868719350000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.146414050000000, 0.277694710000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.868719350000000, 0.146414050000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.277694710000000, 0.131280650000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.853585950000000, 0.722305290000000, 0.750000000000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.310248650000000, 0.917161400000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.606912750000000, 0.689751350000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.082838600000000, 0.393087250000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.689751350000000, 0.082838600000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.393087250000000, 0.310248650000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.917161400000000, 0.606912750000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.160542988971299, 0.092689538548743, 0.000000000000000 ] # a* - [ -0.000000000595226, 0.185379075907033, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.284448877498026 ] # c*unit_cell: lattice: - [ 6.228861220000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.114430630000000, 5.394352050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.515570210000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.131280650000000, 0.853585950000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.722305290000000, 0.868719350000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.146414050000000, 0.277694710000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.868719350000000, 0.146414050000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.277694710000000, 0.131280650000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.853585950000000, 0.722305290000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.310248650000000, 0.917161400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.606912750000000, 0.689751350000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.082838600000000, 0.393087250000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.689751350000000, 0.082838600000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.393087250000000, 0.310248650000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.917161400000000, 0.606912750000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.457722440000000, 0.000000040000000, 0.000000000000000 ] # a - [ -6.228861260000000, 10.788704100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.031140420000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.065640325000000, 0.426792975000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.565640325000000, 0.426792975000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.065640325000000, 0.926792975000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.565640325000000, 0.926792975000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.065640325000000, 0.426792975000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 17 - 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symbol: O # 85 coordinates: [ 0.041419300000000, 0.196543625000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.541419300000000, 0.196543625000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.041419300000000, 0.696543625000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.541419300000000, 0.696543625000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.344875675000000, 0.041419300000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.844875675000000, 0.041419300000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.344875675000000, 0.541419300000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.844875675000000, 0.541419300000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.344875675000000, 0.041419300000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.844875675000000, 0.041419300000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.344875675000000, 0.541419300000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.844875675000000, 0.541419300000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.196543625000000, 0.155124325000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.696543625000000, 0.155124325000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.196543625000000, 0.655124325000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.696543625000000, 0.655124325000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.196543625000000, 0.155124325000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.696543625000000, 0.155124325000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.196543625000000, 0.655124325000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.696543625000000, 0.655124325000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.458580700000000, 0.303456375000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.958580700000000, 0.303456375000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.458580700000000, 0.803456375000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.958580700000000, 0.803456375000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.458580700000000, 0.303456375000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.958580700000000, 0.303456375000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.458580700000000, 0.803456375000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.958580700000000, 0.803456375000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (Tb) - [ 3.474872690000000, 0.010941050000000, 0.000000000000000 ] - [ -0.010941050000000, 3.474872690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.904548060000000 ]- # 2 (Tb) - [ 3.474872690000000, 0.010941050000000, 0.000000000000000 ] - [ -0.010941050000000, 3.474872690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.904548060000000 ]- # 3 (H) - [ 0.285852100000000, 0.058993660000000, 0.000000000000000 ] - [ 0.106249820000000, 0.454157890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536296020000000 ]- # 4 (H) - [ 0.340528916746815, -0.137817495203490, 0.000000000000000 ] - [ -0.090561334650626, 0.399481073253185, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536296020000000 ]- # 5 (H) - [ 0.483633968288395, 0.007939594674373, 0.000000000000000 ] - [ 0.055195755000185, 0.256376021711605, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536296020000000 ]- # 6 (H) - [ 0.285852100000000, 0.058993660000000, 0.000000000000000 ] - [ 0.106249820000000, 0.454157890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536296020000000 ]- # 7 (H) - [ 0.340528916746815, -0.137817495203490, 0.000000000000000 ] - [ -0.090561334650626, 0.399481073253185, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536296020000000 ]- # 8 (H) - [ 0.483633968288395, 0.007939594674373, 0.000000000000000 ] - [ 0.055195755000185, 0.256376021711605, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.536296020000000 ]- # 9 (O) - [ -1.161440870000000, 0.067564370000000, 0.000000000000000 ] - [ 0.027602250000000, -1.895150920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.837812040000000 ]- # 10 (O) - [ -1.752931762749121, 0.313895176808330, 0.000000000000000 ] - [ 0.273933055596732, -1.303660027250879, 0.000000000000000 ] - 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