# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df3a90f2-ea63-4546-b14b-dfe78c90d8af/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 LiYS2 / I4_1/amd (141) / materials id 33363](https://mdr.nims.go.jp/datasets/bb026277-d70c-4ea6-9228-b13315191269) ## 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: - 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[ 0.000000000000000, 0.185913255578126, 0.091178041846022 ] # a* - [ 0.185913255578126, 0.000000000000000, 0.091178041846022 ] # b* - [ 0.185913255578126, 0.185913255578126, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.378852610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.378852610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.967552930000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.254090920000000 ] mass: 32.065000 reduced_to: 5 - 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symbol: Y # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 14supercell: lattice: - [ 16.136557830000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.136557830000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.967552930000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: S # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.995909080000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.995909080000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.995909080000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.995909080000000 ] mass: 32.065000 reduced_to: 64 - symbol: Y # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 88.905850 reduced_to: 109 - symbol: Y # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 88.905850 reduced_to: 118 - symbol: Y # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 88.905850 reduced_to: 118 - 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