# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20b4272c-270e-4371-b910-0c756fc3b6c5/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 CsTmS2 / R-3m (166) / materials id 9089](https://mdr.nims.go.jp/datasets/45bf43c2-a548-4c65-8774-14896dc1ff74) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.990908510000002, 1.149451566666665, 7.916057119999992 ] # a - [ -1.990908509999998, 1.149451566666665, 7.916057119999992 ] # b - [ 0.000000000000002, -2.298903133333334, 7.916057119999992 ] # c points: - symbol: S # 1 coordinates: [ 0.772854000000000, 0.772853990000000, 0.772854000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.227146000000000, 0.227146000000001, 0.227146000000000 ] mass: 32.065000 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Tm # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 168.934210 reciprocal_lattice: # without 2pi - [ 0.251141625789725, 0.144996684940792, 0.042108505317775 ] # a* - [ -0.251141625789726, 0.144996684940792, 0.042108505317775 ] # b* - [ -0.000000000000000, -0.289993369881584, 0.042108505317775 ] # c*unit_cell: lattice: - [ 3.981817020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.990908510000000, 3.448354700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.748171360000001 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.106187330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.227146000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.439520660000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.560479340000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772854000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.893812670000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 7 - symbol: Tm # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 168.934210 reduced_to: 10 - symbol: Tm # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 10 - symbol: Tm # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 168.934210 reduced_to: 10supercell: lattice: - [ 11.945451060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.972725530000000, 10.345064100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.748171360000001 ] # c points: - symbol: S # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.106187330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.106187330000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.106187330000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cs # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 132.905452 reduced_to: 55 - 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symbol: Tm # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 168.934210 reduced_to: 82born_effective_charge:- # 1 (S) - [ -2.743994510000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.743994510000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.127614560000000 ]- # 2 (S) - [ -2.743994510000000, 0.000000000000000, -0.000000000000000 ] - 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