# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/076510f3-6aa4-4f3c-9d90-6bdbcf31ee65/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 LiLuO2 / I4_1/amd (141) / materials id 754605](https://mdr.nims.go.jp/datasets/365e73a5-803e-422a-b78b-e4fc5e2f65f1) ## 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: - 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[ 0.000000000000000, 0.232069189720886, 0.101351000115352 ] # a* - [ 0.232069189720886, 0.000000000000000, 0.101351000115352 ] # b* - [ 0.232069189720886, 0.232069189720886, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.309059730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.309059730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.866700860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Lu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 5 - 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symbol: O # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.025405220000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.025405220000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.025405220000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.025405220000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.724594780000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.775405220000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.974594780000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.525405220000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.525405220000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.525405220000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.525405220000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.525405220000000 ] mass: 15.999400 reduced_to: 100 - 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