# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/823b1ba5-4581-4473-a876-f4c979003089/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 NaTmS2 / R-3m (166) / materials id 9076](https://mdr.nims.go.jp/datasets/7781ef47-daf8-409b-b91f-f64d1619fa59) ## 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: - [ 1.940078103333335, 1.120104616666665, 6.580056083333327 ] # a - [ -1.940078106666665, 1.120104616666665, 6.580056083333327 ] # b - [ 0.000000003333335, -2.240209233333334, 6.580056083333327 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 22.989769 - symbol: S # 2 coordinates: [ 0.741641230000000, 0.741641220000000, 0.741641230000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.258358770000000, 0.258358770000001, 0.258358770000000 ] mass: 32.065000 - symbol: Tm # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 168.934210 reciprocal_lattice: # without 2pi - [ 0.257721582812255, 0.148795625530219, 0.050658129522275 ] # a* - [ -0.257721582812255, 0.148795624763262, 0.050658129522275 ] # b* - [ 0.000000000000000, -0.297591250293481, 0.050658129522275 ] # c*unit_cell: lattice: - [ 3.880156210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.940078110000000, 3.360313850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.740168250000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074974560000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258358770000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.408307900000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.591692100000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.741641230000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.925025440000000 ] mass: 32.065000 reduced_to: 5 - symbol: Tm # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 10 - symbol: Tm # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 168.934210 reduced_to: 10 - symbol: Tm # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 168.934210 reduced_to: 10supercell: lattice: - [ 11.640468630000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.820234330000000, 10.080941549999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.740168250000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.074974560000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.074974560000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.074974560000000 ] mass: 32.065000 reduced_to: 28 - 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symbol: Tm # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 168.934210 reduced_to: 82 - symbol: Tm # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 168.934210 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 1.077586960000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.077586960000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.642169140000000 ]- # 2 (S) - [ -2.718206520000000, -0.000000000000000, -0.000000000000000 ] - 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