# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c78dba15-ddb7-424b-8d9a-5c19a3f0824b/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 Li2Ti6Zn3O16 / P2_1 (4) / materials id 773039](https://mdr.nims.go.jp/datasets/1d50810d-0dfc-40f5-904a-29207c3aa1ad) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.343176639999999, 0.000000000000000, -0.011329460000000 ] # a - [ 0.000000000000000, 8.356730219999999, 0.000000000000000 ] # b - 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[ 0.000000000000000, 8.356730219999999, 0.000000000000000 ] # b - [ -0.075987520000000, 0.000000000000000, 8.345852190000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.127897660000000, 0.492026990000000, 0.497270730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.627897660000000, 0.492026990000000, 0.497270730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.187062505000000, 0.624806250000000, 0.875366700000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.687062505000000, 0.624806250000000, 0.875366700000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.312937495000000, 0.124806250000000, 0.124633300000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.812937495000000, 0.124806250000000, 0.124633300000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.372102340000000, 0.992026990000000, 0.502729270000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.872102340000000, 0.992026990000000, 0.502729270000000 ] mass: 6.941000 reduced_to: 7 - 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