# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1c56629-122b-441c-95c4-0213fa6c844c/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 NaLaS2 / I4_1/amd (141) / materials id 675230](https://mdr.nims.go.jp/datasets/429bb0b6-3354-4826-bfc3-cff992bc4a66) ## 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: - [ -2.864821895000000, 2.864821895000000, 6.052805085000000 ] # a - [ 2.864821895000000, -2.864821895000000, 6.052805085000000 ] # b - [ 2.864821895000000, 2.864821895000000, -6.052805085000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: La # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: S # 5 coordinates: [ 0.485266050000000, 0.985266050000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.014733950000000, 0.514733950000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.735266050000000, 0.735266050000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.264733950000000, 0.264733950000000, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.174530919661238, 0.082606327641228 ] # a* - [ 0.174530919661238, 0.000000000000000, 0.082606327641228 ] # b* - [ 0.174530919661238, 0.174530919661238, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.729643790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.729643790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.105610170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: S # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.485266050000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.014733950000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.235266050000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264733950000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.985266050000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.514733950000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735266050000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.764733950000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 17.188931369999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.188931369999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.105610170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: La # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 46 - symbol: La # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 46 - 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symbol: S # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.235266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.235266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.235266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.235266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.264733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.985266050000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.514733950000000 ] mass: 32.065000 reduced_to: 82 - symbol: S # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.735266050000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.764733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.764733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.764733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.764733950000000 ] mass: 32.065000 reduced_to: 100 - symbol: S # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.764733950000000 ] mass: 32.065000 reduced_to: 100 - 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