# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc65a450-5e15-4c88-96a4-a791a2edd7f1/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 Li4Ti7O16 / Pnnm (58) / materials id 531820](https://mdr.nims.go.jp/datasets/007cc56d-9232-452e-8ad1-73e9e3d70641) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.365545780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.586594959999999, 0.000000000000000 ] # b - 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[ 0.000000000000000, 11.586594959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.851813979999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.889114000000000, 0.628523940000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.889114000000000, 0.628523940000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.375849590000000, 0.370282760000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.375849590000000, 0.370282760000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.875849590000000, 0.129717240000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.875849590000000, 0.129717240000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.110886000000000, 0.371476060000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.110886000000000, 0.371476060000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - 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