# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77ac62fc-198f-49cd-bea6-ef6da1673a7c/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 LiSmS2 / I4_1/amd (141) / materials id 34477](https://mdr.nims.go.jp/datasets/d67b2a5b-70bc-4f9b-b7ce-f69efcf6c8de) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.747893224999999, 2.747893224999999, 5.573392800000000 ] # a - [ 2.747893224999999, -2.747893224999999, 5.573392800000000 ] # b - [ 2.747893224999999, 2.747893224999999, -5.573392800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: S # 3 coordinates: [ 0.997455570000000, 0.497455570000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.247455570000000, 0.247455570000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.502544430000000, 0.002544430000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.752544430000000, 0.752544430000000, 0.000000000000000 ] mass: 32.065000 - symbol: Sm # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.181957579519852, 0.089711961446536 ] # a* - [ 0.181957579519852, 0.000000000000000, 0.089711961446536 ] # b* - [ 0.181957579519852, 0.181957579519852, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.495786450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.495786450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.146785599999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.497455570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747455570000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.502544430000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252544430000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.997455570000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247455570000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.002544430000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752544430000000 ] mass: 32.065000 reduced_to: 8 - symbol: Sm # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 14 - symbol: Sm # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 14supercell: lattice: - [ 16.487359349999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.487359349999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.146785599999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.497455570000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.747455570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.747455570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.747455570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.747455570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747455570000000 ] mass: 32.065000 reduced_to: 46 - 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symbol: S # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.247455570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.247455570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.247455570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.247455570000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.002544430000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.752544430000000 ] mass: 32.065000 reduced_to: 64 - symbol: Sm # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 136 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 137 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 118 - 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