# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51efd077-3eb4-45f0-b1af-57295532991d/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 Li8SnO6 / R-3 (148) / materials id 4527](https://mdr.nims.go.jp/datasets/f90e7507-75f3-4862-81ae-9ee6a9065658) ## 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: O # 9 coordinates: [ 0.763979910000000, 0.385554060000000, 0.094205380000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.614445940000000, 0.905794610000001, 0.236020090000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.905794620000000, 0.236020080000001, 0.614445940000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.236020090000000, 0.614445930000001, 0.905794620000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.385554060000000, 0.094205380000000, 0.763979910000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.094205380000000, 0.763979910000000, 0.385554060000000 ] mass: 15.999400 - symbol: Sn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.183507403838345, 0.105948048489274, 0.065552943440469 ] # a* - [ -0.183507403838345, 0.105948048878119, 0.065552943440469 ] # b* - [ -0.000000000000000, -0.211896097367393, 0.065552943440469 ] # c*unit_cell: lattice: - 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symbol: Sn # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 43supercell: lattice: - [ 5.449371410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.724685700000000, 4.719294090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.254845130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.291840590000000, 0.313416120000000, 0.212966460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.021575520000000, 0.708159410000000, 0.212966460000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.686583880000000, 0.978424480000000, 0.212966460000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.374826080000000, 0.019917220000000, 0.120366880000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.645091140000000, 0.625173920000000, 0.120366880000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.980082780000000, 0.354908860000000, 0.120366880000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321812080000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.011521250000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.958507260000000, 0.646749450000000, 0.546299790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.688242190000000, 0.041492740000000, 0.546299790000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.353250550000000, 0.311757810000000, 0.546299790000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.041492740000000, 0.353250550000000, 0.453700210000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.311757810000000, 0.958507260000000, 0.453700210000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.646749450000000, 0.688242190000000, 0.453700210000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.655145420000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.344854580000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 17 coordinates: [ 0.625173920000000, 0.980082780000000, 0.879633120000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.354908860000000, 0.374826080000000, 0.879633120000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.019917220000000, 0.645091140000000, 0.879633120000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.708159410000000, 0.686583880000000, 0.787033540000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.978424480000000, 0.291840590000000, 0.787033540000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.313416120000000, 0.021575520000000, 0.787033540000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.988478750000000 ] mass: 6.941000 reduced_to: 7 - 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