# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a94246c-5029-484f-9b80-52c91d106807/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 TmCl3 / R-3c (167) / materials id 28044](https://mdr.nims.go.jp/datasets/61822abe-c81c-4d0f-944d-39a03f42a505) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.155002345673747, 0.089490646085989, 0.056248033913254 ] # a* - [ -0.155002345673747, 0.089490645808564, 0.056248033913254 ] # b* - [ 0.000000000000000, -0.178981291894554, 0.056248033913254 ] # c*unit_cell: lattice: - [ 6.451515270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.225757640000000, 5.587176120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.778399180000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.323322250000000, 0.989988910000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.666666670000000, 0.676677750000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.656655580000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.656655580000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.343344420000000, 0.343344420000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - 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