# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63049b33-b13b-4bef-b445-9eca203f6984/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 Ba3Zr2O7 / I4/mmm (139) / materials id 755895](https://mdr.nims.go.jp/datasets/24105b19-8d08-420b-ba27-d562bd82a659) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.096061750000000, 0.596061750000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.903938250000000, 0.403938250000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.693070570000000, 0.693070570000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.596061750000000, 0.096061750000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.238748379763964, 0.045904775886657 ] # a* - [ 0.238748379763964, 0.000000000000000, 0.045904775886657 ] # b* - [ 0.238748379763964, 0.238748379763964, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.188510100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.188510100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.784225729999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - 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