# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb5bd36d-3e8f-4b70-af39-8c8333200a4a/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 Mg3BeAl8O16 / P6_3mc (186) / materials id 554018](https://mdr.nims.go.jp/datasets/4f206865-bd69-4bf1-ade7-e55547f9907f) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.679025330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.839512670000000, 4.918180210000000, 0.000000000000000 ] # b - 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symbol: Al # 10 coordinates: [ 0.835039930000000, 0.164960070000000, 0.947957230000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.670079880000000, 0.835039930000000, 0.447957230000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.329920120000000, 0.164960070000000, 0.947957230000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.164960070000000, 0.329920120000000, 0.447957230000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817668850000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.498119190000000, 0.996238380000000, 0.702806310000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.498119190000000, 0.501880810000000, 0.702806310000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.317668850000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.164960070000000, 0.835039930000000, 0.447957230000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.501880810000000, 0.498119190000000, 0.202806310000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.574622540000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.996238380000000, 0.498119190000000, 0.202806310000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.501880810000000, 0.003761620000000, 0.202806310000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.003761620000000, 0.501880810000000, 0.702806310000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074622540000000 ] mass: 26.981539 - symbol: O # 25 coordinates: [ 0.517669650000000, 0.482330350000000, 0.007689060000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.964660700000000, 0.482330350000000, 0.007689060000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.852457920000000, 0.147542080000000, 0.388670310000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.652059270000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.482330350000000, 0.964660700000000, 0.507689060000000 ] mass: 15.999400 - 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symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607716490000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.545295820000000 ] mass: 24.305000 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.808148360000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.308148360000000 ] mass: 9.012182 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.835039930000000, 0.670079880000000, 0.947957230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.835039930000000, 0.164960070000000, 0.947957230000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.670079880000000, 0.835039930000000, 0.447957230000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.329920120000000, 0.164960070000000, 0.947957230000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.164960070000000, 0.329920120000000, 0.447957230000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817668850000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.498119190000000, 0.996238380000000, 0.702806310000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.498119190000000, 0.501880810000000, 0.702806310000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.317668850000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.164960070000000, 0.835039930000000, 0.447957230000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.501880810000000, 0.498119190000000, 0.202806310000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.574622540000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.996238380000000, 0.498119190000000, 0.202806310000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.501880810000000, 0.003761620000000, 0.202806310000000 ] mass: 26.981539 reduced_to: 22 - 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symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.152059270000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.184820940000000, 0.369641890000000, 0.641704290000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.184820940000000, 0.815179060000000, 0.641704290000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.821502610000000, 0.643005210000000, 0.764650790000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.178497390000000, 0.356994790000000, 0.264650790000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.704915830000000, 0.852457920000000, 0.888670310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.147542080000000, 0.295084170000000, 0.888670310000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.178497390000000, 0.821502610000000, 0.264650790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.815179060000000, 0.630358110000000, 0.141704290000000 ] mass: 15.999400 reduced_to: 40 - 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