# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cde14d14-8a20-4eab-8382-7d454025e0cd/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 Sr2LaCl7 / P2_1/c (14) / materials id 771888](https://mdr.nims.go.jp/datasets/c514fef3-ac1d-4621-bf09-561d055c8a6d) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.756843310000000, 0.000000000000000, 0.013624730000000 ] # a - [ 0.000000000000000, 15.020821120000001, 0.000000000000000 ] # b - 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symbol: Cl # 40 coordinates: [ 0.012330480000000, 0.785808870000000, 0.793720620000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.147993993198504, 0.000000000000000, 0.002038729318245 ] # a* - [ 0.000000000000000, 0.066574256627590, 0.000000000000000 ] # b* - [ -0.000195757188029, 0.000000000000000, 0.097080870323335 ] # c*unit_cell: lattice: - [ 6.756843310000000, 0.000000000000000, 0.013624730000000 ] # a - [ 0.000000000000000, 15.020821120000001, 0.000000000000000 ] # b - [ -0.141895870000000, 0.000000000000000, 10.300404390000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.725543850000000, 0.560829320000000, 0.324457350000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.722654410000000, 0.222200220000000, 0.446138930000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.725543850000000, 0.939170680000000, 0.824457350000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.722654410000000, 0.277799780000000, 0.946138930000000 ] mass: 87.620000 reduced_to: 4 - 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