# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d575d14-0f2d-41d6-8c64-075219339328/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 Hg3(TeI)2 / C2/c (15) / materials id 28579](https://mdr.nims.go.jp/datasets/eb3bada1-f2f6-4545-997e-fb65789f1f14) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: I # 9 coordinates: [ 0.341548140000000, 0.386575740000000, 0.620970350000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.613424260000000, 0.658451860000000, 0.879029650000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.658451860000000, 0.613424260000000, 0.379029650000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.386575740000000, 0.341548140000000, 0.120970350000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.874098600000000, 0.907832300000000, 0.115446090000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.092167700000000, 0.125901400000000, 0.384553910000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.125901400000000, 0.092167700000000, 0.884553910000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.907832300000000, 0.874098600000000, 0.615446090000000 ] mass: 126.904470 - symbol: Hg # 17 coordinates: [ 0.898281540000000, 0.860479800000000, 0.822980630000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.139520200000000, 0.101718460000000, 0.677019370000000 ] mass: 200.590000 - 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[ 0.070506106611398, -0.104813685367774, 0.011328537739927 ] # a* - [ 0.070506106611398, 0.104813685367774, 0.011328537739927 ] # b* - [ 0.000664117060392, 0.000000000000000, 0.069717320010223 ] # c*unit_cell: lattice: - [ 14.204910140000001, 0.000000000000000, -0.135313910000000 ] # a - [ 0.000000000000000, 9.540738850000000, 0.000000000000000 ] # b - [ -2.308190570000000, 0.000000000000000, 14.365625480000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.355415450000000, 0.760966190000000, 0.843073430000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.644584550000000, 0.760966190000000, 0.656926570000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.644584550000000, 0.239033810000000, 0.156926570000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.355415450000000, 0.239033810000000, 0.343073430000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.362682510000000, 0.208341780000000, 0.871012040000000 ] mass: 127.600000 reduced_to: 5 - 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