# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f4038a9-8545-45ab-a662-8071a3c23f81/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 Li6Ti2O7 / C2/c (15) / materials id 772055](https://mdr.nims.go.jp/datasets/20586f29-4683-4724-b5d0-1dec0884d19b) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Li # 9 coordinates: [ 0.329140770000000, 0.530463690000000, 0.889266870000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.792110540000000, 0.078179820000000, 0.901872690000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.077354930000000, 0.330012830000000, 0.385912100000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.330012830000000, 0.077354930000000, 0.885912100000000 ] mass: 6.941000 - symbol: Ti # 13 coordinates: [ 0.571835030000000, 0.796391870000000, 0.369706800000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.796391870000000, 0.571835030000000, 0.869706800000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.203608130000000, 0.428164970000000, 0.130293200000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.428164970000000, 0.203608130000000, 0.630293200000000 ] mass: 47.867000 - symbol: O # 17 coordinates: [ 0.863450160000000, 0.640621340000000, 0.250846260000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000901910000000, 0.270559490000000, 0.001452210000000 ] mass: 15.999400 - 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symbol: Li # 14 coordinates: [ 0.429802230000000, 0.949669270000000, 0.389266870000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.435145180000000, 0.178482680000000, 0.401872690000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.435145180000000, 0.678482680000000, 0.401872690000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.429802230000000, 0.050330730000000, 0.889266870000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.429802230000000, 0.550330730000000, 0.889266870000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.435145180000000, 0.321517320000000, 0.901872690000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.435145180000000, 0.821517320000000, 0.901872690000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.203683880000000, 0.063164475000000, 0.385912100000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.203683880000000, 0.563164475000000, 0.385912100000000 ] mass: 6.941000 reduced_to: 21 - 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