# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5121fece-e349-4e43-ba25-e5613da7faa5/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 / P6_422 (181) / materials id 6326](https://mdr.nims.go.jp/datasets/4e6b657e-f185-4100-8fe1-d27aba10d7e4) ## 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: "P6_422" number: 181 Hall_symbol: "P 64 2c (0 0 -1)"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.515939780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.257969890000000, 9.107070990000000, 0.000000000000000 ] # b - 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symbol: O # 60 coordinates: [ 0.293831340000000, 0.892811560000000, 0.069374170000000 ] mass: 15.999400 - symbol: Al # 61 coordinates: [ 0.250321500000000, 0.250321500000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 62 coordinates: [ 0.000000000000000, 0.749678500000000, 0.833333330000000 ] mass: 26.981539 - symbol: Al # 63 coordinates: [ 0.000000000000000, 0.250321500000000, 0.833333330000000 ] mass: 26.981539 - symbol: Al # 64 coordinates: [ 0.250321500000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 65 coordinates: [ 0.749678500000000, 0.749678500000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 66 coordinates: [ 0.749678500000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 67 coordinates: [ 0.251642630000000, 0.503285250000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 68 coordinates: [ 0.748357370000000, 0.251642630000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 69 coordinates: [ 0.503285250000000, 0.251642630000000, 0.833333330000000 ] mass: 26.981539 - 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symbol: O # 56 coordinates: [ 0.601503770000000, 0.905283550000000, 0.405411720000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.094716450000000, 0.398496230000000, 0.927921610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.905283550000000, 0.601503770000000, 0.927921610000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.696220220000000, 0.094716450000000, 0.594588280000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.293831340000000, 0.892811560000000, 0.069374170000000 ] mass: 15.999400 reduced_to: 60 - symbol: Al # 61 coordinates: [ 0.250321500000000, 0.250321500000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.000000000000000, 0.749678500000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 62 - symbol: Al # 63 coordinates: [ 0.000000000000000, 0.250321500000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 63 - symbol: Al # 64 coordinates: [ 0.250321500000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 64 - symbol: Al # 65 coordinates: [ 0.749678500000000, 0.749678500000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.749678500000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 66 - symbol: Al # 67 coordinates: [ 0.251642630000000, 0.503285250000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 67 - symbol: Al # 68 coordinates: [ 0.748357370000000, 0.251642630000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 68 - symbol: Al # 69 coordinates: [ 0.503285250000000, 0.251642630000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 70 coordinates: [ 0.496714750000000, 0.748357370000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 70 - symbol: Al # 71 coordinates: [ 0.251642630000000, 0.748357370000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 71 - symbol: Al # 72 coordinates: [ 0.748357370000000, 0.496714750000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 72 - symbol: Si # 73 coordinates: [ 0.247817400000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.247817400000000, 0.247817400000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 75 coordinates: [ 0.000000000000000, 0.752182600000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 76 coordinates: [ 0.000000000000000, 0.247817400000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 77 coordinates: [ 0.752182600000000, 0.752182600000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.752182600000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 79 coordinates: [ 0.247676850000000, 0.495353680000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 80 coordinates: [ 0.752323150000000, 0.247676850000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 80 - symbol: Si # 81 coordinates: [ 0.495353680000000, 0.247676850000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.504646320000000, 0.752323150000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 82 - 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