# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eef92185-a7dc-4d58-a94e-c5dd03f9b095/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 Sr3Hf2O7 / Ccce (68) / materials id 752691](https://mdr.nims.go.jp/datasets/96d18dda-acab-4ccd-8c8e-6addfcd68d54) ## 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: "Ccce" number: 68 Hall_symbol: "C 2 2 -1bc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.587580454999999, -2.847443465000000, 0.000000000000000 ] # a - [ 10.587580454999999, 2.847443465000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.694601070000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.311600430000000, 0.311600430000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.688399570000000, 0.688399570000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.811600430000000, 0.811600430000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.188399570000000, 0.188399570000000, 0.500000000000000 ] mass: 87.620000 - symbol: Hf # 7 coordinates: [ 0.401704520000000, 0.401704520000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 8 coordinates: [ 0.901704520000000, 0.901704520000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 9 coordinates: [ 0.598295480000000, 0.598295480000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 10 coordinates: [ 0.098295480000000, 0.098295480000000, 0.000000000000000 ] mass: 178.490000 - symbol: O # 11 coordinates: [ 0.303772380000000, 0.303772380000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.898113110000000, 0.295342370000000, 0.301362020000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.204657630000000, 0.601886890000000, 0.801362020000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.795342370000000, 0.398113110000000, 0.801362020000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.101886890000000, 0.704657630000000, 0.301362020000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.803772380000000, 0.803772380000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.696227620000000, 0.696227620000000, 0.500000000000000 ] mass: 15.999400 - 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