# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a21079a-ea7e-49ba-b945-263dc65341db/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 Li6TeO6 / R-3 (148) / materials id 7941](https://mdr.nims.go.jp/datasets/482f6243-a037-4309-8878-1ee62378909c) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.937440300000000, 0.222106510000001, 0.326118350000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.326118350000000, 0.937440320000001, 0.222106490000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.777893510000000, 0.673881630000002, 0.062559700000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.062559700000000, 0.777893490000002, 0.673881650000000 ] mass: 15.999400 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.126793650236886, 0.073204348179575, 0.144332563101648 ] # a* - [ -0.126793650236886, 0.073204348179575, 0.144332563101649 ] # b* - [ -0.000000000000000, -0.146408696359150, 0.144332563101648 ] # c*unit_cell: lattice: - [ 7.886830280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.943415140000000, 6.830195370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.928443440000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.233739140000000, 0.968017870000000, 0.674126150000000 ] mass: 6.941000 reduced_to: 1 - 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