# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6627a407-1a2e-4471-8fa5-d8a35ca27b05/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 La2UO6 / Immm (71) / materials id 760513](https://mdr.nims.go.jp/datasets/659dda34-05e4-4e6b-a4d0-3cdc097b566c) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.083398560000000, 0.850443220000000, 0.232955340000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.180505530503534, 0.087548939912129 ] # a* - [ 0.255283802232282, 0.000000000000000, 0.087548939912129 ] # b* - [ 0.255283802232282, 0.180505530503534, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.917208970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.539996460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.422182850000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.664195090000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.835804910000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.164195090000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.335804910000000 ] mass: 138.905470 reduced_to: 2 - 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