# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6a44dcb-7b8b-476b-9a72-7a83cd31dd39/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 MgAlBO4 / Pnma (62) / materials id 8376](https://mdr.nims.go.jp/datasets/7803996a-9c8a-40aa-99df-2da546155612) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.889277590000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690453950000000, 0.000000000000000 ] # b - 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symbol: Al # 103 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 104 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 105 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 107 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 110 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 109born_effective_charge:- # 1 (B) - [ 1.777138920000000, 0.000000000000000, -0.041706660000000 ] - [ 0.000000000000000, 2.227073910000000, 0.000000000000000 ] - [ 0.048538840000000, 0.000000000000000, 2.636271730000000 ]- # 2 (B) - [ 1.777138920000001, 0.000000000000000, -0.041706660000000 ] - [ 0.000000000000000, 2.227073910000000, 0.000000000000000 ] - [ 0.048538840000000, 0.000000000000000, 2.636271730000000 ]- # 3 (B) - [ 1.777138920000001, 0.000000000000000, 0.041706660000000 ] - [ 0.000000000000000, 2.227073910000000, 0.000000000000000 ] - [ -0.048538840000000, 0.000000000000000, 2.636271730000000 ]- # 4 (B) - [ 1.777138920000001, 0.000000000000000, 0.041706660000000 ] - [ 0.000000000000000, 2.227073910000000, 0.000000000000000 ] - [ -0.048538840000000, 0.000000000000000, 2.636271730000000 ]- # 5 (O) - [ -1.633515900000000, 0.204592890000000, -0.008323350000000 ] - 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