# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8fc80c4-e3ee-441d-a5c1-39e14bff539d/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 BaLiSb / P6_3/mmc (194) / materials id 10485](https://mdr.nims.go.jp/datasets/9811c561-2a60-4ebb-812b-cf946d5e5b8e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.889310570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.444655290000000, 4.234267149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.981730110000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 6.941000 - symbol: Sb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 121.760000 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.204527813417261, 0.118084188670674, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236168376858319, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.111337124112272 ] # c*unit_cell: lattice: - [ 4.889310570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.444655290000000, 4.234267150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.981730110000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6supercell: lattice: - [ 14.667931710000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.333965870000000, 12.702801449999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.963460220000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: Ba # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 0.974165520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.974165520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.837434070000000 ]- # 2 (Li) - [ 0.974165520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.974165520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.837434070000000 ]- # 3 (Sb) - [ -3.866681810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.866681810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.639734340000000 ]- # 4 (Sb) - [ -3.866681810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.866681810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.639734340000000 ]- # 5 (Ba) - [ 2.892516290000000, 0.000000000000000, 0.000000000000000 ] - 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