# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/146598ca-e3ad-4f87-ac14-bfdb107c1917/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 Tb2SO2 / P-3m1 (164) / materials id 12668](https://mdr.nims.go.jp/datasets/ee16212c-f952-47a0-9e1b-9a72205d41ac) ## 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: - [ 3.783281230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.891640620000000, 3.276417660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.552119550000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629541100000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370458900000000 ] mass: 15.999400 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Tb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281756420000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.718243580000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.264320820791850, 0.152605697199668, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305211393592598, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152622367825996 ] # c*unit_cell: lattice: - [ 3.783281230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.891640620000000, 3.276417660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.552119550000000 ] # c points: - symbol: O # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.629541100000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370458900000000 ] mass: 15.999400 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281756420000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.718243580000000 ] mass: 158.925350 reduced_to: 5supercell: lattice: - [ 11.349843690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.674921860000000, 9.829252980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.104239099999999 ] # c points: - symbol: O # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.314770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.814770550000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.185229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.685229450000000 ] mass: 15.999400 reduced_to: 19 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Tb # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.140878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.640878210000000 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.359121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.859121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.859121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.859121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.859121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.859121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.859121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.859121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.859121790000000 ] mass: 158.925350 reduced_to: 73 - symbol: Tb # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.859121790000000 ] mass: 158.925350 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.679543860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.679543860000000, 0.000000000000000 ] - 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