# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb172d1c-d906-4ab8-96aa-d15ecdc61d1a/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 / Ama2 (40) / materials id 644271](https://mdr.nims.go.jp/datasets/8c8826cd-7f02-40db-b635-cfdefa97ebc2) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.104187610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.751793850000000, 2.714085724999999 ] # b - [ 0.000000000000000, -2.751793850000000, 2.714085724999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.502734470000000, 0.502734470000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.502734470000000, 0.502734470000000 ] mass: 6.941000 - symbol: H # 3 coordinates: [ 0.750000000000000, 0.991973660000000, 0.122173820000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.250000000000000, 0.122173820000000, 0.991973660000000 ] mass: 1.007940 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.473587860000000, 0.000795740000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.750000000000000, 0.000795740000000, 0.473587860000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.163821963525790, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.181699657479793, 0.184224099995957 ] # b* - [ 0.000000000000000, -0.181699657479793, 0.184224099995957 ] # c*unit_cell: lattice: - [ 6.104187610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.503587700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.428171450000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.502734470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.502734470000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.002734470000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.002734470000000 ] mass: 6.941000 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.750000000000000, 0.434899920000000, 0.557073740000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.250000000000000, 0.565100080000000, 0.557073740000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.750000000000000, 0.934899920000000, 0.057073740000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.250000000000000, 0.065100080000000, 0.057073740000000 ] mass: 1.007940 reduced_to: 6 - symbol: S # 9 coordinates: [ 0.250000000000000, 0.736396060000000, 0.737191800000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.750000000000000, 0.263603940000000, 0.737191800000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.250000000000000, 0.236396060000000, 0.237191800000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.750000000000000, 0.763603940000000, 0.237191800000000 ] mass: 32.065000 reduced_to: 10supercell: lattice: - [ 12.208375220000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.007175399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.284514349999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.167578156666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.167578156666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.167578156666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.167578156666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500911490000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500911490000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500911490000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500911490000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.834244823333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.834244823333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.834244823333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.834244823333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.167578156666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.167578156666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.167578156666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.167578156666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500911490000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500911490000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500911490000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500911490000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.834244823333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.834244823333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.834244823333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.834244823333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000911490000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000911490000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000911490000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000911490000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.334244823333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.334244823333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.334244823333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.334244823333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.667578156666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.667578156666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.667578156666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.667578156666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000911490000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000911490000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000911490000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000911490000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.334244823333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.334244823333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.334244823333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.334244823333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.667578156666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.667578156666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.667578156666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.667578156666667 ] mass: 6.941000 reduced_to: 13 - symbol: H # 49 coordinates: [ 0.375000000000000, 0.217449960000000, 0.185691246666667 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.875000000000000, 0.217449960000000, 0.185691246666667 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.375000000000000, 0.717449960000000, 0.185691246666667 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.875000000000000, 0.717449960000000, 0.185691246666667 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.375000000000000, 0.217449960000000, 0.519024580000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.875000000000000, 0.217449960000000, 0.519024580000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.375000000000000, 0.717449960000000, 0.519024580000000 ] mass: 1.007940 reduced_to: 49 - 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symbol: S # 101 coordinates: [ 0.125000000000000, 0.368198030000000, 0.579063933333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.625000000000000, 0.368198030000000, 0.579063933333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.125000000000000, 0.868198030000000, 0.579063933333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.625000000000000, 0.868198030000000, 0.579063933333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.125000000000000, 0.368198030000000, 0.912397266666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.625000000000000, 0.368198030000000, 0.912397266666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.125000000000000, 0.868198030000000, 0.912397266666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 108 coordinates: [ 0.625000000000000, 0.868198030000000, 0.912397266666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 109 coordinates: [ 0.375000000000000, 0.131801970000000, 0.245730600000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.875000000000000, 0.131801970000000, 0.245730600000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.375000000000000, 0.631801970000000, 0.245730600000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.875000000000000, 0.631801970000000, 0.245730600000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.375000000000000, 0.131801970000000, 0.579063933333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.875000000000000, 0.131801970000000, 0.579063933333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.375000000000000, 0.631801970000000, 0.579063933333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 116 coordinates: [ 0.875000000000000, 0.631801970000000, 0.579063933333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 117 coordinates: [ 0.375000000000000, 0.131801970000000, 0.912397266666667 ] mass: 32.065000 reduced_to: 109 - symbol: S # 118 coordinates: [ 0.875000000000000, 0.131801970000000, 0.912397266666667 ] mass: 32.065000 reduced_to: 109 - symbol: S # 119 coordinates: [ 0.375000000000000, 0.631801970000000, 0.912397266666667 ] mass: 32.065000 reduced_to: 109 - symbol: S # 120 coordinates: [ 0.875000000000000, 0.631801970000000, 0.912397266666667 ] mass: 32.065000 reduced_to: 109 - symbol: S # 121 coordinates: [ 0.125000000000000, 0.118198030000000, 0.079063933333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 122 coordinates: [ 0.625000000000000, 0.118198030000000, 0.079063933333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 123 coordinates: [ 0.125000000000000, 0.618198030000000, 0.079063933333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 124 coordinates: [ 0.625000000000000, 0.618198030000000, 0.079063933333333 ] mass: 32.065000 reduced_to: 97 - symbol: S # 125 coordinates: [ 0.125000000000000, 0.118198030000000, 0.412397266666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 126 coordinates: [ 0.625000000000000, 0.118198030000000, 0.412397266666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 127 coordinates: [ 0.125000000000000, 0.618198030000000, 0.412397266666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 128 coordinates: [ 0.625000000000000, 0.618198030000000, 0.412397266666667 ] mass: 32.065000 reduced_to: 97 - symbol: S # 129 coordinates: [ 0.125000000000000, 0.118198030000000, 0.745730600000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 130 coordinates: [ 0.625000000000000, 0.118198030000000, 0.745730600000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 131 coordinates: [ 0.125000000000000, 0.618198030000000, 0.745730600000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 132 coordinates: [ 0.625000000000000, 0.618198030000000, 0.745730600000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 133 coordinates: [ 0.375000000000000, 0.381801970000000, 0.079063933333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 134 coordinates: [ 0.875000000000000, 0.381801970000000, 0.079063933333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 135 coordinates: [ 0.375000000000000, 0.881801970000000, 0.079063933333333 ] mass: 32.065000 reduced_to: 109 - symbol: S # 136 coordinates: [ 0.875000000000000, 0.881801970000000, 0.079063933333333 ] mass: 32.065000 reduced_to: 109 - 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