# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/563a97f6-2283-471b-b608-c60dc4ead0f6/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_222 (180) / materials id 14399](https://mdr.nims.go.jp/datasets/42ca6557-1231-4edc-9620-fb879bb26f30) ## 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_222" number: 180 Hall_symbol: "P 62 2c (0 0 1)"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.516160620000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.258080320000000, 9.107262260000001, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333330000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666670000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.398481780000000, 0.094705590000000, 0.594593990000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.303776210000000, 0.905294410000000, 0.405406010000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.094705590000000, 0.398481780000000, 0.072072680000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.905294410000000, 0.601518220000000, 0.072072680000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.696223790000000, 0.094705590000000, 0.405406010000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.094705590000000, 0.696223790000000, 0.261260660000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.303776210000000, 0.398481780000000, 0.927927320000000 ] mass: 15.999400 - 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symbol: O # 60 coordinates: [ 0.914752530000000, 0.802917010000000, 0.758771930000000 ] mass: 15.999400 - symbol: Al # 61 coordinates: [ 0.250307460000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 62 coordinates: [ 0.000000000000000, 0.749692540000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 63 coordinates: [ 0.250307460000000, 0.250307460000000, 0.833333330000000 ] mass: 26.981539 - symbol: Al # 64 coordinates: [ 0.749692540000000, 0.749692540000000, 0.833333330000000 ] mass: 26.981539 - symbol: Al # 65 coordinates: [ 0.000000000000000, 0.250307460000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 66 coordinates: [ 0.251648980000000, 0.503297960000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 67 coordinates: [ 0.748351020000000, 0.496702040000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 68 coordinates: [ 0.496702040000000, 0.748351020000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 69 coordinates: [ 0.251648980000000, 0.748351020000000, 0.833333330000000 ] mass: 26.981539 - symbol: Al # 70 coordinates: [ 0.748351020000000, 0.251648980000000, 0.833333330000000 ] mass: 26.981539 - symbol: Al # 71 coordinates: [ 0.503297960000000, 0.251648980000000, 0.166666670000000 ] mass: 26.981539 - symbol: Al # 72 coordinates: [ 0.749692540000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Si # 73 coordinates: [ 0.247670300000000, 0.495340630000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 74 coordinates: [ 0.752329700000000, 0.247670300000000, 0.333333330000000 ] mass: 28.085500 - symbol: Si # 75 coordinates: [ 0.247670300000000, 0.752329700000000, 0.333333330000000 ] mass: 28.085500 - symbol: Si # 76 coordinates: [ 0.504659370000000, 0.752329700000000, 0.666666670000000 ] mass: 28.085500 - symbol: Si # 77 coordinates: [ 0.752329700000000, 0.504659370000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 78 coordinates: [ 0.752171010000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 79 coordinates: [ 0.000000000000000, 0.247828990000000, 0.666666670000000 ] mass: 28.085500 - symbol: Si # 80 coordinates: [ 0.752171010000000, 0.752171010000000, 0.333333330000000 ] mass: 28.085500 - symbol: Si # 81 coordinates: [ 0.247828990000000, 0.247828990000000, 0.333333330000000 ] mass: 28.085500 - symbol: Si # 82 coordinates: [ 0.000000000000000, 0.752171010000000, 0.666666670000000 ] mass: 28.085500 - symbol: Si # 83 coordinates: [ 0.247828990000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 84 coordinates: [ 0.495340630000000, 0.247670300000000, 0.666666670000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.095091738908796, 0.054901241083939, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109802481959051, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088347813034835 ] # c*unit_cell: lattice: - [ 10.516160620000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.258080320000000, 9.107262260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.318899310000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.660504910000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.993838240000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.327171570000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.006161760000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.339495090000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.672828430000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.398481780000000, 0.094705590000000, 0.594593990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.303776210000000, 0.905294410000000, 0.405406010000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.094705590000000, 0.398481780000000, 0.072072680000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.905294410000000, 0.601518220000000, 0.072072680000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.696223790000000, 0.094705590000000, 0.405406010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.094705590000000, 0.696223790000000, 0.261260660000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.303776210000000, 0.398481780000000, 0.927927320000000 ] mass: 15.999400 reduced_to: 19 - 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symbol: O # 47 coordinates: [ 0.390835490000000, 0.800615900000000, 0.249933600000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.199384100000000, 0.590219580000000, 0.916600270000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.802917010000000, 0.888164460000000, 0.425438590000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.111835540000000, 0.914752530000000, 0.092105260000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.888164460000000, 0.085247470000000, 0.092105260000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.197082990000000, 0.111835540000000, 0.425438590000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.111835540000000, 0.197082990000000, 0.241228070000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.802917010000000, 0.914752530000000, 0.907894740000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.085247470000000, 0.197082990000000, 0.758771930000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.085247470000000, 0.888164460000000, 0.574561410000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.914752530000000, 0.111835540000000, 0.574561410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.888164460000000, 0.802917010000000, 0.241228070000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.197082990000000, 0.085247470000000, 0.907894740000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.914752530000000, 0.802917010000000, 0.758771930000000 ] mass: 15.999400 reduced_to: 60 - symbol: Al # 61 coordinates: [ 0.250307460000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.000000000000000, 0.749692540000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 62 - symbol: Al # 63 coordinates: [ 0.250307460000000, 0.250307460000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 63 - symbol: Al # 64 coordinates: [ 0.749692540000000, 0.749692540000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 64 - symbol: Al # 65 coordinates: [ 0.000000000000000, 0.250307460000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.251648980000000, 0.503297960000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 66 - symbol: Al # 67 coordinates: [ 0.748351020000000, 0.496702040000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 67 - symbol: Al # 68 coordinates: [ 0.496702040000000, 0.748351020000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 68 - symbol: Al # 69 coordinates: [ 0.251648980000000, 0.748351020000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 70 coordinates: [ 0.748351020000000, 0.251648980000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 70 - symbol: Al # 71 coordinates: [ 0.503297960000000, 0.251648980000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 71 - symbol: Al # 72 coordinates: [ 0.749692540000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 72 - symbol: Si # 73 coordinates: [ 0.247670300000000, 0.495340630000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.752329700000000, 0.247670300000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 74 - symbol: Si # 75 coordinates: [ 0.247670300000000, 0.752329700000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 75 - symbol: Si # 76 coordinates: [ 0.504659370000000, 0.752329700000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 76 - symbol: Si # 77 coordinates: [ 0.752329700000000, 0.504659370000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.752171010000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 78 - symbol: Si # 79 coordinates: [ 0.000000000000000, 0.247828990000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 79 - symbol: Si # 80 coordinates: [ 0.752171010000000, 0.752171010000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 80 - symbol: Si # 81 coordinates: [ 0.247828990000000, 0.247828990000000, 0.333333330000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.000000000000000, 0.752171010000000, 0.666666670000000 ] mass: 28.085500 reduced_to: 82 - 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