# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca78f222-5153-4fb8-8343-f9cf5d05b0ab/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 Ba14AlSb11 / I4_1/acd (142) / materials id 530714](https://mdr.nims.go.jp/datasets/ea1462e6-6a5d-4f97-8887-76b879190ce9) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ba # 9 coordinates: [ 0.126020890000000, 0.785134040000000, 0.974139290000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.035134040000000, 0.876020890000000, 0.474139290000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.810994750000000, 0.151881600000000, 0.025860710000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.401881600000000, 0.560994750000000, 0.525860710000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.999492290000000, 0.605678350000000, 0.355044320000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.632179450000000, 0.998400450000000, 0.724342080000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.855678350000000, 0.749492290000000, 0.855044320000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.248400450000000, 0.382179450000000, 0.224342080000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.855552030000000, 0.249365970000000, 0.355044320000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.901881600000000, 0.376020890000000, 0.840886850000000 ] mass: 137.327000 - 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symbol: Ba # 45 coordinates: [ 0.250000000000000, 0.357124110000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.179060540000000, 0.545281540000000, 0.046881090000000 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.816626220000000, 0.342486930000000, 0.781492180000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.357124110000000, 0.750000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.545281540000000, 0.679060540000000, 0.796881090000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.019384810000000, 0.625570870000000, 0.625063160000000 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.842486930000000, 0.816626220000000, 0.031492180000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.625570870000000, 0.519384810000000, 0.375063160000000 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.820939460000000, 0.454718460000000, 0.046881090000000 ] mass: 137.327000 reduced_to: 53 - 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