# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ba5e049-343b-454e-833e-760d5f2696af/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 NaInS2 / R-3m (166) / materials id 20289](https://mdr.nims.go.jp/datasets/73cc78e3-ca74-47ac-a223-e0bc044ed8b3) ## 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: - [ 1.898571030000002, 1.096140496666665, 6.617302043333326 ] # a - [ -1.898571029999998, 1.096140496666665, 6.617302043333326 ] # b - [ 0.000000000000002, -2.192280993333334, 6.617302043333326 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 22.989769 - symbol: S # 2 coordinates: [ 0.740046250000000, 0.740046240000000, 0.740046250000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.259953760000000, 0.259953760000001, 0.259953760000000 ] mass: 32.065000 - symbol: In # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.263355961983682, 0.152048635346924, 0.050372996600503 ] # a* - [ -0.263355961983682, 0.152048635346924, 0.050372996600503 ] # b* - [ 0.000000000000000, -0.304097270693849, 0.050372996600503 ] # c*unit_cell: lattice: - [ 3.797142060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.898571030000000, 3.288421490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.851906130000000 ] # 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, 0.073379580000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259953760000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.406712910000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593287090000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740046240000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.926620420000000 ] mass: 32.065000 reduced_to: 5 - symbol: In # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 10supercell: lattice: - [ 11.391426180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.695713090000000, 9.865264470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.851906130000000 ] # 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, 0.073379580000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.073379580000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.073379580000000 ] mass: 32.065000 reduced_to: 28 - 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symbol: S # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.406712910000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.406712910000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.406712910000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.406712910000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.406712910000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.406712910000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.593287090000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.593287090000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.593287090000000 ] mass: 32.065000 reduced_to: 37 - 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symbol: S # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.740046240000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.740046240000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.740046240000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.740046240000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.740046240000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.740046240000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.926620420000000 ] mass: 32.065000 reduced_to: 37 - symbol: In # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82 - symbol: In # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 114.818000 reduced_to: 82born_effective_charge:- # 1 (Na) - [ 1.132211970000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.132211970000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.743007570000000 ]- # 2 (S) - [ -2.558441740000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.558441740000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.754511020000000 ]- # 3 (S) - [ -2.558441740000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.558441740000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.754511020000000 ]- # 4 (In) - [ 3.984671510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.984671510000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.766014460000000 ]dielectric_constant: - [ 6.911730310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.911730310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.952747740000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0187220100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021327500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022605000000000, 0.0000000000000000, 0.0000000000000000 ] - 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