# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/152751f9-a16d-4143-8767-c2ee00bb486a/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 / R-3m (166) / materials id 15791](https://mdr.nims.go.jp/datasets/59a23012-5593-44f8-9387-a314e444e61f) ## 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: - [ 1.912345560000002, 1.104093223333332, 6.056756816666661 ] # a - [ -1.912345559999998, 1.104093223333332, 6.056756816666661 ] # b - [ 0.000000000000002, -2.208186446666668, 6.056756816666661 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 6.941000 - symbol: S # 2 coordinates: [ 0.750333530000000, 0.750333520000000, 0.750333530000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.249666480000000, 0.249666480000001, 0.249666480000000 ] mass: 32.065000 - symbol: Er # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.261459022081762, 0.150953436851545, 0.055034954088974 ] # a* - [ -0.261459022081762, 0.150953436851545, 0.055034954088975 ] # b* - [ 0.000000000000000, -0.301906873703089, 0.055034954088974 ] # c*unit_cell: lattice: - [ 3.824691120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.912345560000000, 3.312279670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.170270450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083666860000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249666480000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417000190000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582999810000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750333520000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916333140000000 ] mass: 32.065000 reduced_to: 5 - symbol: Er # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 10supercell: lattice: - [ 11.474073360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.737036680000000, 9.936839010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.170270450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.083666860000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249666480000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.249666480000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.249666480000000 ] mass: 32.065000 reduced_to: 37 - 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symbol: S # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.417000190000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.417000190000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.417000190000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.417000190000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.417000190000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.417000190000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.582999810000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750333520000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.916333140000000 ] mass: 32.065000 reduced_to: 37 - symbol: Er # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.224317990000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.224317980000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.651658100000000 ]- # 2 (S) - [ -2.792350230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.792350230000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.023922220000000 ]- # 3 (S) - [ -2.792350230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.792350230000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.023922220000000 ]- # 4 (Er) - [ 4.360382470000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.360382480000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.396186340000000 ]dielectric_constant: - [ 6.867873220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.867873220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.451237280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0109968200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013139700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013041400000000, 0.0000000000000000, 0.0000000000000000 ] - 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