# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e3ce6cc-15c7-4950-ba29-f04d2a974188/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 Ba4AgAuO6 / Cmcm (63) / materials id 556896](https://mdr.nims.go.jp/datasets/e5f36053-2225-43c0-8746-37329218360f) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.598377095000000, -2.895683885000000, 0.000000000000000 ] # a - [ 6.598377095000000, 2.895683885000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.385662620000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.790656670000000, 0.918526390000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.353739650000000, 0.353739650000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.209343330000000, 0.081473610000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.081473610000000, 0.209343330000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.918526390000000, 0.790656670000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.646260350000000, 0.646260350000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.646260350000000, 0.646260350000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.353739650000000, 0.353739650000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ag # 9 coordinates: [ 0.593160120000000, 0.406839880000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.406839880000000, 0.593160120000000, 0.750000000000000 ] mass: 107.868200 - symbol: Au # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: O # 13 coordinates: [ 0.753705710000000, 0.563831130000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.845872910000000, 0.845872910000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.436168870000000, 0.246294290000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.269208950000000, 0.730791050000000, 0.389837540000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.845872910000000, 0.845872910000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.154127090000000, 0.154127090000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.563831130000000, 0.753705710000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.246294290000000, 0.436168870000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.269208950000000, 0.730791050000000, 0.110162460000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.154127090000000, 0.154127090000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.730791050000000, 0.269208950000000, 0.610162460000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.730791050000000, 0.269208950000000, 0.889837540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.075776208725458, -0.172670781707237, 0.000000000000000 ] # a* - [ 0.075776208725458, 0.172670781707237, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087829758651324 ] # c*unit_cell: lattice: - [ 13.196754190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.791367770000000, 0.000000000000000 ] # b - 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