# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/405b1cbd-ed5c-48b4-81a7-738250776225/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 LiHS / Pmc2_1 (26) / materials id 644419](https://mdr.nims.go.jp/datasets/64892142-9c26-4f05-8841-7de2815e780b) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.104847230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.866927460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.724918450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750003290000000, 0.496087360000000, 0.247138270000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.249996710000000, 0.496087360000000, 0.247138270000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.249996710000000, 0.503912640000000, 0.747138270000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.750003290000000, 0.503912640000000, 0.747138270000000 ] mass: 6.941000 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.999822290000000, 0.937585270000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.000177710000000, 0.437585270000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.113485980000000, 0.500880420000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.886514020000000, 0.000880420000000 ] mass: 1.007940 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.004329940000000, 0.761786560000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.995670060000000, 0.261786560000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.464563880000000, 0.498081230000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.535436120000000, 0.998081230000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.163804262797253, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.258603247757846, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129451204756731 ] # c*unit_cell: lattice: - [ 6.104847230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.866927460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.724918450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750003290000000, 0.496087360000000, 0.247138270000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.249996710000000, 0.496087360000000, 0.247138270000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.249996710000000, 0.503912640000000, 0.747138270000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.750003290000000, 0.503912640000000, 0.747138270000000 ] mass: 6.941000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.999822290000000, 0.937585270000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.000177710000000, 0.437585270000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.113485980000000, 0.500880420000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.886514020000000, 0.000880420000000 ] mass: 1.007940 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.004329940000000, 0.761786560000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.995670060000000, 0.261786560000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.464563880000000, 0.498081230000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.535436120000000, 0.998081230000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 12.209694460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.600782380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.449836899999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.375001645000000, 0.165362453333333, 0.123569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.875001645000000, 0.165362453333333, 0.123569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.375001645000000, 0.498695786666667, 0.123569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.875001645000000, 0.498695786666667, 0.123569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.375001645000000, 0.832029120000000, 0.123569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.875001645000000, 0.832029120000000, 0.123569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.375001645000000, 0.165362453333333, 0.623569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.875001645000000, 0.165362453333333, 0.623569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.375001645000000, 0.498695786666667, 0.623569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.875001645000000, 0.498695786666667, 0.623569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.375001645000000, 0.832029120000000, 0.623569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.875001645000000, 0.832029120000000, 0.623569135000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.124998355000000, 0.165362453333333, 0.123569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.624998355000000, 0.165362453333333, 0.123569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.124998355000000, 0.498695786666667, 0.123569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.624998355000000, 0.498695786666667, 0.123569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.124998355000000, 0.832029120000000, 0.123569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.624998355000000, 0.832029120000000, 0.123569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.124998355000000, 0.165362453333333, 0.623569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.624998355000000, 0.165362453333333, 0.623569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.124998355000000, 0.498695786666667, 0.623569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.624998355000000, 0.498695786666667, 0.623569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.124998355000000, 0.832029120000000, 0.623569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.624998355000000, 0.832029120000000, 0.623569135000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 25 coordinates: [ 0.124998355000000, 0.167970880000000, 0.373569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.624998355000000, 0.167970880000000, 0.373569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.124998355000000, 0.501304213333333, 0.373569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.624998355000000, 0.501304213333333, 0.373569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.124998355000000, 0.834637546666667, 0.373569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.624998355000000, 0.834637546666667, 0.373569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.124998355000000, 0.167970880000000, 0.873569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.624998355000000, 0.167970880000000, 0.873569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.124998355000000, 0.501304213333333, 0.873569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 34 coordinates: [ 0.624998355000000, 0.501304213333333, 0.873569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 35 coordinates: [ 0.124998355000000, 0.834637546666667, 0.873569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 36 coordinates: [ 0.624998355000000, 0.834637546666667, 0.873569135000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 37 coordinates: [ 0.375001645000000, 0.167970880000000, 0.373569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.875001645000000, 0.167970880000000, 0.373569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.375001645000000, 0.501304213333333, 0.373569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.875001645000000, 0.501304213333333, 0.373569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.375001645000000, 0.834637546666667, 0.373569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.875001645000000, 0.834637546666667, 0.373569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.375001645000000, 0.167970880000000, 0.873569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.875001645000000, 0.167970880000000, 0.873569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.375001645000000, 0.501304213333333, 0.873569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.875001645000000, 0.501304213333333, 0.873569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.375001645000000, 0.834637546666667, 0.873569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.875001645000000, 0.834637546666667, 0.873569135000000 ] mass: 6.941000 reduced_to: 37 - symbol: H # 49 coordinates: [ 0.000000000000000, 0.333274096666667, 0.468792635000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.500000000000000, 0.333274096666667, 0.468792635000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.000000000000000, 0.666607430000000, 0.468792635000000 ] mass: 1.007940 reduced_to: 49 - 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symbol: S # 97 coordinates: [ 0.000000000000000, 0.001443313333333, 0.380893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.500000000000000, 0.001443313333333, 0.380893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.000000000000000, 0.334776646666667, 0.380893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.500000000000000, 0.334776646666667, 0.380893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.000000000000000, 0.668109980000000, 0.380893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.500000000000000, 0.668109980000000, 0.380893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.001443313333333, 0.880893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.500000000000000, 0.001443313333333, 0.880893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.000000000000000, 0.334776646666667, 0.880893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.500000000000000, 0.334776646666667, 0.880893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.000000000000000, 0.668109980000000, 0.880893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 108 coordinates: [ 0.500000000000000, 0.668109980000000, 0.880893280000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 109 coordinates: [ 0.000000000000000, 0.331890020000000, 0.130893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.500000000000000, 0.331890020000000, 0.130893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.000000000000000, 0.665223353333333, 0.130893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.500000000000000, 0.665223353333333, 0.130893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.000000000000000, 0.998556686666667, 0.130893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.500000000000000, 0.998556686666667, 0.130893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.000000000000000, 0.331890020000000, 0.630893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 116 coordinates: [ 0.500000000000000, 0.331890020000000, 0.630893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 117 coordinates: [ 0.000000000000000, 0.665223353333333, 0.630893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 118 coordinates: [ 0.500000000000000, 0.665223353333333, 0.630893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 119 coordinates: [ 0.000000000000000, 0.998556686666667, 0.630893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 120 coordinates: [ 0.500000000000000, 0.998556686666667, 0.630893280000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 121 coordinates: [ 0.250000000000000, 0.154854626666667, 0.249040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.750000000000000, 0.154854626666667, 0.249040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.250000000000000, 0.488187960000000, 0.249040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.750000000000000, 0.488187960000000, 0.249040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.250000000000000, 0.821521293333333, 0.249040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.750000000000000, 0.821521293333333, 0.249040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.250000000000000, 0.154854626666667, 0.749040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.750000000000000, 0.154854626666667, 0.749040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 129 coordinates: [ 0.250000000000000, 0.488187960000000, 0.749040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 130 coordinates: [ 0.750000000000000, 0.488187960000000, 0.749040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 131 coordinates: [ 0.250000000000000, 0.821521293333333, 0.749040615000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 132 coordinates: [ 0.750000000000000, 0.821521293333333, 0.749040615000000 ] mass: 32.065000 reduced_to: 121 - 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