# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d20694f1-d9bd-443b-8956-6955d9ac7c73/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 NaTmO2 / R-3m (166) / materials id 754825](https://mdr.nims.go.jp/datasets/855f90d7-bfd5-4dd2-af61-8d09fc11815b) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 16.451576970000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 4 - symbol: Tm # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 168.934210 reduced_to: 4 - symbol: Tm # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 168.934210 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.263664380000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.069668950000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.596997720000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.403002280000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.930331050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.736335620000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 9.981021840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.990510920000000, 8.643818460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.451576970000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - 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