# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3a5ed87b-a050-472a-9be6-eb9674b3d005/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 Li10Ti11Nb6O42 / P3 (143) / materials id 767498](https://mdr.nims.go.jp/datasets/3787d9f3-823c-48fe-9c28-f7a693461a3f) ## 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: "P3" number: 143 Hall_symbol: "P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.123963290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.561981640000000, 4.437482390000000, 0.000000000000000 ] # b - 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symbol: O # 69 coordinates: [ 0.671943440000000, 0.962887830000000, 0.893175360000000 ] mass: 15.999400 reduced_to: 69supercell: lattice: - [ 5.123963290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.561981640000000, 4.437482390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 32.574490650000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.189525950000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.056676840000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.557170370000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.739823470000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946201900000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.878280380000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.693975760000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.804399740000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.626251690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124103800000000 ] mass: 6.941000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.989803550000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.080270240000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.491669320000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.582131510000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.277639760000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.369231480000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.715662150000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.511761680000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.425983920000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.010172680000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920540560000000 ] mass: 47.867000 reduced_to: 21 - symbol: Nb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647186170000000 ] mass: 92.906380 reduced_to: 22 - symbol: Nb # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.146035350000000 ] mass: 92.906380 reduced_to: 23 - symbol: Nb # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855520680000000 ] mass: 92.906380 reduced_to: 24 - 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