# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df8a7314-4da8-42f0-832a-014777702db2/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 Li8TiS6 / R-3 (148) / materials id 754266](https://mdr.nims.go.jp/datasets/fcf1626d-8604-4644-ac04-ae1738c48b82) ## 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, 1 ]primitive_cell: lattice: - 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symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: S # 10 coordinates: [ 0.763613760000000, 0.380177320000000, 0.085684950000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.619822660000000, 0.914315060000001, 0.236386240000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.914315050000000, 0.236386250000001, 0.619822660000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.085684950000000, 0.763613740000000, 0.380177340000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.380177340000000, 0.085684930000000, 0.763613760000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.236386240000000, 0.619822670000000, 0.914315050000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.150911766749883, 0.087128948757094, 0.055353941156521 ] # a* - [ -0.150911766223932, 0.087128949283045, 0.055353941156521 ] # b* - [ -0.000000000525951, -0.174257898040139, 0.055353941156521 ] # c*unit_cell: lattice: - [ 6.626388540000000, -0.000000020000000, 0.000000000000000 ] # a - 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