# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/69b997ac-3e13-42e7-91c3-5fbe967a2ac9/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 ErTlSe2 / R-3m (166) / materials id 570117](https://mdr.nims.go.jp/datasets/08a78e66-2eb4-4260-be6f-faf76f275d8c) ## 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: - [ 2.031794566666669, 1.173057139999999, 7.609999593333326 ] # a - [ -2.031794563333331, 1.173057139999999, 7.609999593333326 ] # b - [ -0.000000003333332, -2.346114280000001, 7.609999593333326 ] # c points: - symbol: Er # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 204.383300 - symbol: Se # 3 coordinates: [ 0.735493120000000, 0.735493110000000, 0.735493120000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.264506880000000, 0.264506880000001, 0.264506880000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.246087871585580, 0.142078898438417, 0.043802017233397 ] # a* - [ -0.246087871585580, 0.142078899137695, 0.043802017233397 ] # b* - [ 0.000000000000000, -0.284157797576112, 0.043802017233397 ] # c*unit_cell: lattice: - [ 4.063589130000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.031794560000000, 3.519171420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.829998780000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 167.259000 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.068826450000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264506880000000 ] mass: 78.960000 reduced_to: 8 - 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