# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/044231dc-b6ba-4bec-a0fd-eb8a7c5583ff/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 SrBi2B2O7 / P6_3/m (176) / materials id 558323](https://mdr.nims.go.jp/datasets/ae4b1dff-0d29-4df8-9277-711822ae3f3f) ## 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_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.080640560000001, -0.000000040000000, 0.000000000000000 ] # a - [ -4.540320240000000, 7.864065430000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.000000000000000, 12.803548660000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.951808150000000, 0.324601720000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.627206420000000, 0.951808150000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.372793580000000, 0.048191850000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.675398280000000, 0.627206420000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.048191850000000, 0.675398280000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.324601720000000, 0.372793580000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.314248060000000, 0.344489780000000, 0.913660880000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.969758300000000, 0.314248060000000, 0.086339120000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.314248060000000, 0.344489780000000, 0.586339120000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.655510220000000, 0.969758300000000, 0.586339120000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.030241700000000, 0.685751940000000, 0.913660880000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.344489780000000, 0.030241700000000, 0.413660880000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.344489780000000, 0.030241700000000, 0.086339120000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.685751940000000, 0.655510220000000, 0.413660880000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.969758300000000, 0.314248060000000, 0.413660880000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.655510220000000, 0.969758300000000, 0.913660880000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.685751940000000, 0.655510220000000, 0.086339120000000 ] mass: 208.980400 reduced_to: 17 - 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