# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78c853d2-b6bf-4df4-b18a-5dbcd9907ef8/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 MgAl2O4 / R3m (160) / materials id 34330](https://mdr.nims.go.jp/datasets/4ce6aff3-764c-497d-b5b0-26231f29a833) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""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: - [ 2.852556240000003, 1.646924113333331, 4.700172933333328 ] # a - [ -2.852556239999997, 1.646924113333331, 4.700172933333328 ] # b - [ 0.000000000000003, -3.293848226666668, 4.700172933333328 ] # c points: - symbol: Al # 1 coordinates: [ 0.509803380000000, 0.996647760000002, 0.996647740000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.996647740000000, 0.996647760000002, 0.509803380000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.996647740000000, 0.509803400000001, 0.996647740000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.380116820000000, 0.380116820000001, 0.380116820000000 ] mass: 26.981539 - symbol: Mg # 5 coordinates: [ 0.621833030000000, 0.621833030000002, 0.621833030000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.998575670000000, 0.998575680000002, 0.998575670000000 ] mass: 24.305000 - symbol: O # 7 coordinates: [ 0.752606210000000, 0.752606220000002, 0.212217760000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.212217760000000, 0.752606220000002, 0.752606210000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.752606210000000, 0.212217770000002, 0.752606210000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.760022770000000, 0.760022780000001, 0.760022770000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.245773270000000, 0.245773260000002, 0.245773270000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.251060600000000, 0.771028250000001, 0.251060600000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.771028250000000, 0.251060600000001, 0.251060600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.251060600000000, 0.251060600000001, 0.771028250000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.175281382007038, 0.101198753067825, 0.070919376384931 ] # a* - [ -0.175281382007038, 0.101198753067825, 0.070919376384932 ] # b* - [ -0.000000000000000, -0.202397506135650, 0.070919376384931 ] # c*unit_cell: lattice: - [ 5.705112480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.852556240000000, 4.940772340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.100518800000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.008770420000000, 0.504385220000000, 0.501032960000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.495614780000000, 0.991229580000000, 0.501032960000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.495614780000000, 0.504385220000000, 0.501032960000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.380116820000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.675437090000000, 0.837718550000000, 0.834366290000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.162281450000000, 0.324562910000000, 0.834366290000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.162281450000000, 0.837718550000000, 0.834366290000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.713450150000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.342103750000000, 0.171051880000000, 0.167699630000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.828948120000000, 0.657896250000000, 0.167699630000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 11 coordinates: [ 0.828948120000000, 0.171051880000000, 0.167699630000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046783480000000 ] mass: 26.981539 reduced_to: 4 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621833030000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665242340000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.955166360000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998575670000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.288499700000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.331909010000000 ] mass: 24.305000 reduced_to: 14 - symbol: O # 19 coordinates: [ 0.180129480000000, 0.360258970000000, 0.572476730000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.639741030000000, 0.819870520000000, 0.572476730000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.180129480000000, 0.819870520000000, 0.572476730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.426689440000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.579106600000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.826677450000000, 0.173322550000000, 0.424383150000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.346645100000000, 0.173322550000000, 0.424383150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.826677450000000, 0.653354900000000, 0.424383150000000 ] mass: 15.999400 reduced_to: 26 - 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symbol: O # 36 coordinates: [ 0.973074360000000, 0.486537180000000, 0.239143400000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.513462820000000, 0.486537180000000, 0.239143400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.093356110000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.245773270000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.160010790000000, 0.839989210000000, 0.091049820000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.679978430000000, 0.839989210000000, 0.091049820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.160010790000000, 0.320021570000000, 0.091049820000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 5.705112480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.852556240000000, 4.940772340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.100518800000000 ] # c points: - 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symbol: Al # 10 coordinates: [ 0.828948120000000, 0.657896250000000, 0.167699630000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 11 coordinates: [ 0.828948120000000, 0.171051880000000, 0.167699630000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.046783480000000 ] mass: 26.981539 reduced_to: 4 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621833030000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665242340000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.955166360000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998575670000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.288499700000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.331909010000000 ] mass: 24.305000 reduced_to: 14 - symbol: O # 19 coordinates: [ 0.180129480000000, 0.360258970000000, 0.572476730000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.639741030000000, 0.819870520000000, 0.572476730000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.180129480000000, 0.819870520000000, 0.572476730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.426689440000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.579106600000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.826677450000000, 0.173322550000000, 0.424383150000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.346645100000000, 0.173322550000000, 0.424383150000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.826677450000000, 0.653354900000000, 0.424383150000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.846796150000000, 0.693592300000000, 0.905810060000000 ] mass: 15.999400 reduced_to: 19 - 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