# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/edb51c5b-3f82-4299-abf2-662c427c6024/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 LiMg4H13Os2 / P6_3/mmc (194) / materials id 696057](https://mdr.nims.go.jp/datasets/a5899c98-baa5-44df-acb0-35595437ec31) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.671630430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.335815220000000, 4.045750620000000, 0.000000000000000 ] # b - 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symbol: Os # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.895738610000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ 0.214058028558565, 0.123586460964391, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247172921399688, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.054515435571298 ] # c*unit_cell: lattice: - [ 4.671630430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.335815220000000, 4.045750620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.343428599999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648800530000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.351199470000000 ] mass: 24.305000 reduced_to: 4 - 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