# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f183f1ff-8cb6-47d7-ac63-91545f4ce88f/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 Ba3In2Cl2O5 / I4/mmm (139) / materials id 559933](https://mdr.nims.go.jp/datasets/b3c82062-5a8c-42c3-bc0b-89e2c6d7f0b3) ## 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: [ 0.905768130000000, 0.405768130000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.405768130000000, 0.905768130000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.094231870000000, 0.594231870000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.235492728335433, 0.040126393629727 ] # a* - [ 0.235492728335433, 0.000000000000000, 0.040126393629727 ] # b* - [ 0.235492728335433, 0.235492728335433, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.246415620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.246415620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.921252809999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661678230000000 ] mass: 137.327000 reduced_to: 1 - 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