# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/83a6d304-beba-4afc-8d1b-855f28422015/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 / Pbcn (60) / materials id 559434](https://mdr.nims.go.jp/datasets/3bacc06e-7560-4bf3-b1d5-5886e0c89594) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.269514120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.047830000000000, 0.000000000000000 ] # b - 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symbol: B # 10 coordinates: [ 0.815221680000000, 0.380804750000000, 0.006219930000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.315221680000000, 0.880804750000000, 0.493780070000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.684778320000000, 0.880804750000000, 0.006219930000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.487666380000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.500000000000000, 0.987666380000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.184778320000000, 0.619195250000000, 0.993780070000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.815221680000000, 0.619195250000000, 0.506219930000000 ] mass: 10.811000 - symbol: O # 17 coordinates: [ 0.659592550000000, 0.439808560000000, 0.993291140000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.919240780000000, 0.357409300000000, 0.866332530000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.419240780000000, 0.857409300000000, 0.633667470000000 ] mass: 15.999400 - 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symbol: O # 40 coordinates: [ 0.159592550000000, 0.060191440000000, 0.006708860000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.120926088944147, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.165348563038313, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.128886381962835 ] # c*unit_cell: lattice: - [ 8.269514120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.047830000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.758771600000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.990702720000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.009297280000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.509297280000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.490702720000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 4 - 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symbol: O # 32 coordinates: [ 0.840407450000000, 0.060191440000000, 0.493291140000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.116769560000000, 0.337242840000000, 0.331250360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.840407450000000, 0.939808560000000, 0.993291140000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.659592550000000, 0.560191440000000, 0.493291140000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.616769560000000, 0.162757160000000, 0.668749640000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.919240780000000, 0.642590700000000, 0.366332530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.080759220000000, 0.357409300000000, 0.633667470000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.419240780000000, 0.142590700000000, 0.133667470000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.159592550000000, 0.060191440000000, 0.006708860000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 8.269514120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.095660000000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.758771600000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.495351360000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.995351360000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.004648640000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.000000000000000, 0.504648640000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.500000000000000, 0.254648640000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.500000000000000, 0.754648640000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.500000000000000, 0.245351360000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.500000000000000, 0.745351360000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: B # 9 coordinates: [ 0.184778320000000, 0.190402375000000, 0.493780070000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.184778320000000, 0.690402375000000, 0.493780070000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.256166810000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.000000000000000, 0.756166810000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 13 coordinates: [ 0.500000000000000, 0.006166810000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.500000000000000, 0.506166810000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.315221680000000, 0.059597625000000, 0.993780070000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.315221680000000, 0.559597625000000, 0.993780070000000 ] mass: 10.811000 reduced_to: 15 - 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