# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61a0b990-8a67-4113-b320-67b181bccc5d/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(BO2)3 / Pnma (62) / materials id 683867](https://mdr.nims.go.jp/datasets/419f966c-6b28-4599-a311-8ec3f65cf28b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.920230360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.390906410000000, 0.000000000000000 ] # b - 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symbol: O # 150 coordinates: [ 0.478078810000000, 0.520760710000000, 0.791294590000000 ] mass: 15.999400 - symbol: O # 151 coordinates: [ 0.451826140000000, 0.565304600000000, 0.377055280000000 ] mass: 15.999400 - symbol: O # 152 coordinates: [ 0.921776570000000, 0.250000000000000, 0.105380730000000 ] mass: 15.999400 - symbol: O # 153 coordinates: [ 0.185118410000000, 0.966298110000000, 0.922765980000000 ] mass: 15.999400 - symbol: O # 154 coordinates: [ 0.664258380000000, 0.565907640000000, 0.064896280000000 ] mass: 15.999400 - symbol: O # 155 coordinates: [ 0.276437900000000, 0.979980610000000, 0.769572360000000 ] mass: 15.999400 - symbol: O # 156 coordinates: [ 0.164258380000000, 0.565907640000000, 0.435103720000000 ] mass: 15.999400 - symbol: O # 157 coordinates: [ 0.254371690000000, 0.250000000000000, 0.144095240000000 ] mass: 15.999400 - symbol: O # 158 coordinates: [ 0.069559730000000, 0.059314270000000, 0.567390270000000 ] mass: 15.999400 - symbol: O # 159 coordinates: [ 0.223562100000000, 0.020019390000000, 0.269572360000000 ] mass: 15.999400 - symbol: O # 160 coordinates: [ 0.745628310000000, 0.750000000000000, 0.855904760000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.062813161454782, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135301402091493, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.081844423268237 ] # c*unit_cell: lattice: - [ 15.920230360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.390906410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.218303460000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.048138100000000, 0.750000000000000, 0.410418690000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.628218210000000, 0.250000000000000, 0.233541180000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.371781790000000, 0.750000000000000, 0.766458820000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.951861900000000, 0.250000000000000, 0.589581310000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.379151030000000, 0.750000000000000, 0.490809400000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.327848600000000, 0.250000000000000, 0.564717450000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.620848970000000, 0.250000000000000, 0.509190600000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.871781790000000, 0.750000000000000, 0.733541180000000 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 9 coordinates: [ 0.120848970000000, 0.250000000000000, 0.990809400000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.672151400000000, 0.750000000000000, 0.435282550000000 ] mass: 158.925350 reduced_to: 10 - symbol: Tb # 11 coordinates: [ 0.827848600000000, 0.250000000000000, 0.935282550000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.172151400000000, 0.750000000000000, 0.064717450000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.879151030000000, 0.750000000000000, 0.009190600000000 ] mass: 158.925350 reduced_to: 13 - 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