# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/276066b3-62e1-468f-bdb3-06872c5291a3/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 SnO / Cmce (64) / materials id 545820](https://mdr.nims.go.jp/datasets/34d1ee26-2c1d-45eb-95f3-7b500397c6a6) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.685317640000000, -2.685311925000000, 0.000000000000000 ] # a - [ 2.685317640000000, 2.685311925000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.443095650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.249996660000000, 0.250003340000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.750003340000000, 0.749996660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.250003340000000, 0.249996660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.749996660000000, 0.750003340000000, 0.750000000000000 ] mass: 15.999400 - symbol: Sn # 5 coordinates: [ 0.250003320000000, 0.749996680000000, 0.127008520000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.749996680000000, 0.250003320000000, 0.872991480000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.249996680000000, 0.750003320000000, 0.627008520000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.750003320000000, 0.249996680000000, 0.372991480000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.186197711790997, -0.186198108065230, 0.000000000000000 ] # a* - [ 0.186197711790997, 0.186198108065230, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105897476533556 ] # c*unit_cell: lattice: - [ 5.370635280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.370623850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.443095650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.750000000000000, 0.500003340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.999996660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.999996660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.250000000000000, 0.500003340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.000003340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - 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