# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/309e4fa6-6586-45bf-90f6-5350d191b4bb/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 / Cm (8) / materials id 531340](https://mdr.nims.go.jp/datasets/1f40ec83-90e6-4840-b46a-bd034023d8b1) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.977996565000000, -2.858222835000000, 0.000059600000000 ] # a - [ 4.977996565000000, 2.858222835000000, 0.000059600000000 ] # b - [ -3.433929130000000, 0.000000000000000, 32.731358440000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.061544890000000, 0.061544890000000, 0.160923860000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.859924930000000, 0.359482010000000, 0.072315720000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.716430220000000, 0.716430220000000, 0.141113470000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.774336720000000, 0.774336720000000, 0.302342920000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.359482010000000, 0.859924930000000, 0.072315720000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.567866680000000, 0.081274540000000, 0.214501230000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.429310730000000, 0.429310730000000, 0.283890060000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.486638120000000, 0.486638120000000, 0.444149400000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.081274540000000, 0.567866680000000, 0.214501230000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.280318680000000, 0.794374560000000, 0.357155200000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.141808260000000, 0.141808260000000, 0.426676810000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.504155110000000, 0.993999190000000, 0.500176360000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.794374560000000, 0.280318680000000, 0.357155200000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.993999190000000, 0.504155110000000, 0.500176360000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.852265640000000, 0.852265640000000, 0.571134710000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.210379820000000, 0.711908600000000, 0.642704260000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.711908600000000, 0.210379820000000, 0.642704260000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.428618650000000, 0.428618650000000, 0.785811410000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.569422450000000, 0.569422450000000, 0.714029270000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.927359300000000, 0.428616760000000, 0.785800320000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.428616760000000, 0.927359300000000, 0.785800320000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.148020490000000, 0.148020490000000, 0.928974030000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.711394560000000, 0.711394560000000, 0.642957830000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.286728540000000, 0.286728540000000, 0.856876320000000 ] mass: 26.981539 - symbol: Al # 25 coordinates: [ 0.147285880000000, 0.639904780000000, 0.929224280000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.639904780000000, 0.147285880000000, 0.929224280000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.006408880000000, 0.006408880000000, 0.003446130000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.662489270000000, 0.662489270000000, 0.983097570000000 ] mass: 26.981539 - symbol: Mg # 29 coordinates: [ 0.345767960000000, 0.345767960000000, 0.020640890000000 ] mass: 24.305000 - symbol: Mg # 30 coordinates: [ 0.860172060000000, 0.860172060000000, 0.071766140000000 ] mass: 24.305000 - symbol: Mg # 31 coordinates: [ 0.372777120000000, 0.372777120000000, 0.124877840000000 ] mass: 24.305000 - symbol: Mg # 32 coordinates: [ 0.570767060000000, 0.570767060000000, 0.214024700000000 ] mass: 24.305000 - symbol: Mg # 33 coordinates: [ 0.085466180000000, 0.085466180000000, 0.268164830000000 ] mass: 24.305000 - symbol: Mg # 34 coordinates: [ 0.193576390000000, 0.193576390000000, 0.586550070000000 ] mass: 24.305000 - symbol: Mg # 35 coordinates: [ 0.283244140000000, 0.283244140000000, 0.356599590000000 ] mass: 24.305000 - symbol: Mg # 36 coordinates: [ 0.909020780000000, 0.909020780000000, 0.731806990000000 ] mass: 24.305000 - symbol: Mg # 37 coordinates: [ 0.798254530000000, 0.798254530000000, 0.411427750000000 ] mass: 24.305000 - symbol: Mg # 38 coordinates: [ 0.995336890000000, 0.995336890000000, 0.499718440000000 ] mass: 24.305000 - 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[ 0.100441887701138, -0.174933876350477, 0.010537611039926 ] # a* - [ 0.100441887701138, 0.174933876350477, 0.010537611039926 ] # b* - [ -0.000000365786010, 0.000000000000000, 0.030551703063283 ] # c*unit_cell: lattice: - [ 9.955993130000000, 0.000000000000000, 0.000119200000000 ] # a - [ 0.000000000000000, 5.716445670000000, 0.000000000000000 ] # b - [ -3.433929130000000, 0.000000000000000, 32.731358440000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.561544890000000, 0.500000000000000, 0.160923860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.609703470000000, 0.749778540000000, 0.072315720000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.716430220000000, 0.000000000000000, 0.141113470000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.774336720000000, 0.000000000000000, 0.302342920000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.609703470000000, 0.250221460000000, 0.072315720000000 ] mass: 26.981539 reduced_to: 5 - 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symbol: Al # 24 coordinates: [ 0.786728540000000, 0.500000000000000, 0.856876320000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.893595330000000, 0.746309450000000, 0.929224280000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.893595330000000, 0.253690550000000, 0.929224280000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.506408880000000, 0.500000000000000, 0.003446130000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.162489270000000, 0.500000000000000, 0.983097570000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.061544890000000, 0.000000000000000, 0.160923860000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.109703470000000, 0.249778540000000, 0.072315720000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 31 coordinates: [ 0.216430220000000, 0.500000000000000, 0.141113470000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 32 coordinates: [ 0.274336720000000, 0.500000000000000, 0.302342920000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 33 coordinates: [ 0.109703470000000, 0.750221460000000, 0.072315720000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 34 coordinates: [ 0.324570610000000, 0.756703930000000, 0.214501230000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 35 coordinates: [ 0.929310730000000, 0.500000000000000, 0.283890060000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 36 coordinates: [ 0.986638120000000, 0.500000000000000, 0.444149400000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 37 coordinates: [ 0.324570610000000, 0.243296070000000, 0.214501230000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 38 coordinates: [ 0.037346620000000, 0.757027940000000, 0.357155200000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 39 coordinates: [ 0.141808260000000, 0.000000000000000, 0.426676810000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 40 coordinates: [ 0.249077150000000, 0.744922040000000, 0.500176360000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 41 coordinates: [ 0.037346620000000, 0.242972060000000, 0.357155200000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 42 coordinates: [ 0.249077150000000, 0.255077960000000, 0.500176360000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 43 coordinates: [ 0.352265640000000, 0.500000000000000, 0.571134710000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 44 coordinates: [ 0.461144210000000, 0.250764390000000, 0.642704260000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 45 coordinates: [ 0.461144210000000, 0.749235610000000, 0.642704260000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 46 coordinates: [ 0.428618650000000, 0.000000000000000, 0.785811410000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 47 coordinates: [ 0.569422450000000, 0.000000000000000, 0.714029270000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 48 coordinates: [ 0.177988030000000, 0.250628730000000, 0.785800320000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 49 coordinates: [ 0.177988030000000, 0.749371270000000, 0.785800320000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 50 coordinates: [ 0.648020490000000, 0.500000000000000, 0.928974030000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 51 coordinates: [ 0.211394560000000, 0.500000000000000, 0.642957830000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 52 coordinates: [ 0.286728540000000, 0.000000000000000, 0.856876320000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 53 coordinates: [ 0.393595330000000, 0.246309450000000, 0.929224280000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 54 coordinates: [ 0.393595330000000, 0.753690550000000, 0.929224280000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 55 coordinates: [ 0.006408880000000, 0.000000000000000, 0.003446130000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 56 coordinates: [ 0.662489270000000, 0.000000000000000, 0.983097570000000 ] mass: 26.981539 reduced_to: 28 - symbol: Mg # 57 coordinates: [ 0.345767960000000, 0.000000000000000, 0.020640890000000 ] mass: 24.305000 reduced_to: 57 - symbol: Mg # 58 coordinates: [ 0.360172060000000, 0.500000000000000, 0.071766140000000 ] mass: 24.305000 reduced_to: 58 - symbol: Mg # 59 coordinates: [ 0.372777120000000, 0.000000000000000, 0.124877840000000 ] mass: 24.305000 reduced_to: 59 - symbol: Mg # 60 coordinates: [ 0.570767060000000, 0.000000000000000, 0.214024700000000 ] mass: 24.305000 reduced_to: 60 - symbol: Mg # 61 coordinates: [ 0.585466180000000, 0.500000000000000, 0.268164830000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.693576390000000, 0.500000000000000, 0.586550070000000 ] mass: 24.305000 reduced_to: 62 - symbol: Mg # 63 coordinates: [ 0.783244140000000, 0.500000000000000, 0.356599590000000 ] mass: 24.305000 reduced_to: 63 - symbol: Mg # 64 coordinates: [ 0.909020780000000, 0.000000000000000, 0.731806990000000 ] mass: 24.305000 reduced_to: 64 - symbol: Mg # 65 coordinates: [ 0.798254530000000, 0.000000000000000, 0.411427750000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.995336890000000, 0.000000000000000, 0.499718440000000 ] mass: 24.305000 reduced_to: 66 - symbol: Mg # 67 coordinates: [ 0.010965180000000, 0.500000000000000, 0.554060370000000 ] mass: 24.305000 reduced_to: 67 - symbol: Mg # 68 coordinates: [ 0.125873950000000, 0.500000000000000, 0.874891230000000 ] mass: 24.305000 reduced_to: 68 - 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