# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b1c5b50-599c-44ea-90c2-4f1a79f5e50f/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 LiErS2 / I4_1/amd (141) / materials id 35591](https://mdr.nims.go.jp/datasets/a1c1b8c1-7e78-4803-a48d-76add8b03af5) ## 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: - [ -2.664936975000000, 2.664936975000000, 5.447941145000000 ] # a - [ 2.664936975000000, -2.664936975000000, 5.447941145000000 ] # b - [ 2.664936975000000, 2.664936975000000, -5.447941145000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: S # 5 coordinates: [ 0.254900410000000, 0.254900410000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.745099590000000, 0.745099590000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.495099590000000, 0.995099590000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.004900410000000, 0.504900410000000, 0.500000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.187621697882743, 0.091777790305038 ] # a* - [ 0.187621697882743, 0.000000000000000, 0.091777790305038 ] # b* - [ 0.187621697882743, 0.187621697882743, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.329873950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.329873950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.895882289999999 ] # c points: - symbol: Er # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - 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symbol: Li # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 46 - 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symbol: S # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.745099590000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.745099590000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.745099590000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.745099590000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.995099590000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 136 coordinates: [ 0.000000000000000, 0.166666666666667, 0.504900410000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 137 coordinates: [ 0.333333333333333, 0.166666666666667, 0.504900410000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 138 coordinates: [ 0.666666666666667, 0.166666666666667, 0.504900410000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.504900410000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 140 coordinates: [ 0.333333333333333, 0.500000000000000, 0.504900410000000 ] mass: 32.065000 reduced_to: 100 - 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