# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b26db978-5008-4977-b1e9-5a67dd02d7e9/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 SrSnO3 / Imma (74) / materials id 12866](https://mdr.nims.go.jp/datasets/5a06488d-5aab-4557-8bc1-894bbbfd238b) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.174890515389337, 0.173247607552756 ] # a* - [ 0.124149825409714, 0.000000000000000, 0.173247607552756 ] # b* - [ 0.124149825409714, 0.174890515389337, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.054783779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.717862960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.772085480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.294632340000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.205367660000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.205367660000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Sr # 54 coordinates: [ 0.750000000000000, 0.750000000000000, 0.129704175000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.629704175000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.629704175000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.370295825000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.370295825000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 59 coordinates: [ 0.250000000000000, 0.250000000000000, 0.870295825000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 60 coordinates: [ 0.750000000000000, 0.250000000000000, 0.870295825000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.379704175000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.379704175000000 ] mass: 87.620000 reduced_to: 53 - 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