# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/778956ca-bfdb-4231-a865-3d9ce3003ef8/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 Tb2SeO2 / P-3m1 (164) / materials id 755340](https://mdr.nims.go.jp/datasets/a8de5f91-2452-40bc-b0b2-1cce2efaea86) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.818342110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.909171050000000, 3.306781270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.769360850000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.290222750000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.709777250000000 ] mass: 158.925350 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625859360000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374140640000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.261893767292633, 0.151204436539745, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.302408873871479, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147724433984044 ] # c*unit_cell: lattice: - [ 3.818342110000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.909171050000000, 3.306781270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.769360850000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.290222750000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.709777250000000 ] mass: 158.925350 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625859360000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374140640000000 ] mass: 15.999400 reduced_to: 5supercell: lattice: - [ 11.455026330000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.727513150000000, 9.920343810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.538721700000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.145111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.645111375000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.354888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.854888625000000 ] mass: 158.925350 reduced_to: 19 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: O # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.312929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.812929680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.187070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.687070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.687070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.687070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.687070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.687070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.687070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.687070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.687070320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.687070320000000 ] mass: 15.999400 reduced_to: 73born_effective_charge:- # 1 (Tb) - [ 3.728881400000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.728881400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.095017600000000 ]- # 2 (Tb) - [ 3.728881400000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.728881400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.095017600000000 ]- # 3 (Se) - [ -2.083312290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.083312290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.284971910000000 ]- # 4 (O) - [ -2.687225250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.687225250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.952531640000000 ]- # 5 (O) - [ -2.687225250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.687225250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.952531640000000 ]dielectric_constant: - [ 5.812427930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.812427930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.678454700000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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