# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9018686-0bee-4cd4-9d7b-1d071aa02aba/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 LiAlSiO4 / R3 (146) / materials id 18220](https://mdr.nims.go.jp/datasets/c08c42c4-b4e0-4a80-bcd0-74870bb38dcf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.750448653333340, 3.897373346666663, 3.001528953333330 ] # a - [ -6.750448646666659, 3.897373346666663, 3.001528953333330 ] # b - [ -0.000000006666660, -7.794746693333337, 3.001528953333330 ] # c points: - symbol: Li # 1 coordinates: [ 0.455454950000000, 0.060823490000002, 0.231808870000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.231808870000000, 0.455454950000002, 0.060823490000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.060823490000000, 0.231808870000002, 0.455454950000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.542406560000000, 0.941216980000000, 0.773208050000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.773208050000000, 0.542406560000000, 0.941216980000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.941216980000000, 0.773208050000000, 0.542406560000000 ] mass: 6.941000 - symbol: O # 7 coordinates: [ 0.040286080000000, 0.729160930000002, 0.063757020000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.753425210000000, 0.405438210000002, 0.089988210000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.405438220000000, 0.089988200000002, 0.753425210000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.089988210000000, 0.753425200000002, 0.405438220000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.258813910000000, 0.585472980000003, 0.907654660000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.585472990000000, 0.907654650000003, 0.258813910000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.907654660000000, 0.258813900000003, 0.585472990000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.063757020000000, 0.040286080000002, 0.729160930000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.350932510000000, 0.684366610000003, 0.665970510000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.729160930000000, 0.063757020000002, 0.040286080000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.952959800000000, 0.962012880000000, 0.281286600000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.962012880000000, 0.281286600000000, 0.952959800000000 ] mass: 15.999400 - 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symbol: Al # 101 coordinates: [ 0.469636710000000, 0.118101740000000, 0.251125810000000 ] mass: 26.981539 reduced_to: 95 - symbol: Al # 102 coordinates: [ 0.881898260000000, 0.351534980000000, 0.251125810000000 ] mass: 26.981539 reduced_to: 96 - symbol: Al # 103 coordinates: [ 0.012487070000000, 0.803078250000000, 0.417776410000000 ] mass: 26.981539 reduced_to: 91 - symbol: Al # 104 coordinates: [ 0.315131680000000, 0.863696620000000, 0.584459140000000 ] mass: 26.981539 reduced_to: 92 - symbol: Al # 105 coordinates: [ 0.790591160000000, 0.987512930000000, 0.417776410000000 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 106 coordinates: [ 0.196921750000000, 0.209408840000000, 0.417776410000000 ] mass: 26.981539 reduced_to: 94 - symbol: Al # 107 coordinates: [ 0.136303380000000, 0.451435070000000, 0.584459140000000 ] mass: 26.981539 reduced_to: 95 - symbol: Al # 108 coordinates: [ 0.548564930000000, 0.684868320000000, 0.584459140000000 ] mass: 26.981539 reduced_to: 96 - symbol: Si # 109 coordinates: [ 0.468908150000000, 0.123650850000000, 0.916577690000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 110 coordinates: [ 0.876349150000000, 0.345257300000000, 0.916577690000000 ] mass: 28.085500 reduced_to: 110 - symbol: Si # 111 coordinates: [ 0.654742700000000, 0.531091850000000, 0.916577690000000 ] mass: 28.085500 reduced_to: 111 - symbol: Si # 112 coordinates: [ 0.349937950000000, 0.469973070000000, 0.749966850000000 ] mass: 28.085500 reduced_to: 112 - symbol: Si # 113 coordinates: [ 0.120035140000000, 0.650062050000000, 0.749966850000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 114 coordinates: [ 0.530026930000000, 0.879964860000000, 0.749966850000000 ] mass: 28.085500 reduced_to: 114 - symbol: Si # 115 coordinates: [ 0.135574820000000, 0.456984180000000, 0.249911020000000 ] mass: 28.085500 reduced_to: 109 - symbol: Si # 116 coordinates: [ 0.543015820000000, 0.678590640000000, 0.249911020000000 ] mass: 28.085500 reduced_to: 110 - symbol: Si # 117 coordinates: [ 0.321409360000000, 0.864425180000000, 0.249911020000000 ] mass: 28.085500 reduced_to: 111 - symbol: Si # 118 coordinates: [ 0.016604620000000, 0.803306410000000, 0.083300190000000 ] mass: 28.085500 reduced_to: 112 - 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