# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c070980-af59-411c-9c7c-87742a101df7/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 Ba2CdTe3 / Pnma (62) / materials id 16904](https://mdr.nims.go.jp/datasets/53009dc1-93c3-4b1e-8816-2559def1b1bb) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.764581350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.732117499999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.963716750000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.631162530000000, 0.250000000000000, 0.136129310000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.868837470000000, 0.750000000000000, 0.636129310000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.131162530000000, 0.250000000000000, 0.363870690000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.368837470000000, 0.750000000000000, 0.863870690000000 ] mass: 112.411000 - symbol: Te # 5 coordinates: [ 0.610450160000000, 0.750000000000000, 0.571294940000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.389549840000000, 0.250000000000000, 0.428705060000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.110450160000000, 0.750000000000000, 0.928705060000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.889549840000000, 0.250000000000000, 0.071294940000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.488413440000000, 0.750000000000000, 0.096951760000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.011586560000000, 0.250000000000000, 0.596951760000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.988413440000000, 0.750000000000000, 0.403048240000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.511586560000000, 0.250000000000000, 0.903048240000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.695008990000000, 0.250000000000000, 0.280409010000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.304991010000000, 0.750000000000000, 0.719590990000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.195008990000000, 0.250000000000000, 0.219590990000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.804991010000000, 0.750000000000000, 0.780409010000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.752092210000000, 0.750000000000000, 0.962446210000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.247907790000000, 0.250000000000000, 0.037553790000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.252092210000000, 0.750000000000000, 0.537553790000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.747907790000000, 0.250000000000000, 0.462446210000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.927178460000000, 0.750000000000000, 0.213174970000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.072821540000000, 0.250000000000000, 0.786825030000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.427178460000000, 0.750000000000000, 0.286825030000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.572821540000000, 0.250000000000000, 0.713174970000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.102410944633074, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.211321887083320, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.052732278866167 ] # c*unit_cell: lattice: - [ 9.764581350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.732117500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.963716750000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.631162530000000, 0.250000000000000, 0.136129310000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.868837470000000, 0.750000000000000, 0.636129310000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.131162530000000, 0.250000000000000, 0.363870690000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.368837470000000, 0.750000000000000, 0.863870690000000 ] mass: 112.411000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.610450160000000, 0.750000000000000, 0.571294940000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.389549840000000, 0.250000000000000, 0.428705060000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.110450160000000, 0.750000000000000, 0.928705060000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.889549840000000, 0.250000000000000, 0.071294940000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.488413440000000, 0.750000000000000, 0.096951760000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.011586560000000, 0.250000000000000, 0.596951760000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.988413440000000, 0.750000000000000, 0.403048240000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.511586560000000, 0.250000000000000, 0.903048240000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.695008990000000, 0.250000000000000, 0.280409010000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.304991010000000, 0.750000000000000, 0.719590990000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.195008990000000, 0.250000000000000, 0.219590990000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.804991010000000, 0.750000000000000, 0.780409010000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.752092210000000, 0.750000000000000, 0.962446210000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.247907790000000, 0.250000000000000, 0.037553790000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.252092210000000, 0.750000000000000, 0.537553790000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.747907790000000, 0.250000000000000, 0.462446210000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.927178460000000, 0.750000000000000, 0.213174970000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.072821540000000, 0.250000000000000, 0.786825030000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.427178460000000, 0.750000000000000, 0.286825030000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.572821540000000, 0.250000000000000, 0.713174970000000 ] mass: 137.327000 reduced_to: 24supercell: lattice: - [ 19.529162700000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.196352500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.963716750000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.315581265000000, 0.083333333333333, 0.136129310000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.815581265000000, 0.083333333333333, 0.136129310000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.315581265000000, 0.416666666666667, 0.136129310000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.815581265000000, 0.416666666666667, 0.136129310000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.315581265000000, 0.750000000000000, 0.136129310000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.815581265000000, 0.750000000000000, 0.136129310000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.434418735000000, 0.250000000000000, 0.636129310000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.934418735000000, 0.250000000000000, 0.636129310000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 9 coordinates: [ 0.434418735000000, 0.583333333333333, 0.636129310000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 10 coordinates: [ 0.934418735000000, 0.583333333333333, 0.636129310000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 11 coordinates: [ 0.434418735000000, 0.916666666666667, 0.636129310000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 12 coordinates: [ 0.934418735000000, 0.916666666666667, 0.636129310000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 13 coordinates: [ 0.065581265000000, 0.083333333333333, 0.363870690000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.565581265000000, 0.083333333333333, 0.363870690000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.065581265000000, 0.416666666666667, 0.363870690000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.565581265000000, 0.416666666666667, 0.363870690000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.065581265000000, 0.750000000000000, 0.363870690000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 18 coordinates: [ 0.565581265000000, 0.750000000000000, 0.363870690000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 19 coordinates: [ 0.184418735000000, 0.250000000000000, 0.863870690000000 ] mass: 112.411000 reduced_to: 19 - 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symbol: Te # 29 coordinates: [ 0.305225080000000, 0.916666666666667, 0.571294940000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.805225080000000, 0.916666666666667, 0.571294940000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.194774920000000, 0.083333333333333, 0.428705060000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.694774920000000, 0.083333333333333, 0.428705060000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.194774920000000, 0.416666666666667, 0.428705060000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 34 coordinates: [ 0.694774920000000, 0.416666666666667, 0.428705060000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 35 coordinates: [ 0.194774920000000, 0.750000000000000, 0.428705060000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 36 coordinates: [ 0.694774920000000, 0.750000000000000, 0.428705060000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 37 coordinates: [ 0.055225080000000, 0.250000000000000, 0.928705060000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.555225080000000, 0.250000000000000, 0.928705060000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.055225080000000, 0.583333333333333, 0.928705060000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.555225080000000, 0.583333333333333, 0.928705060000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.055225080000000, 0.916666666666667, 0.928705060000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.555225080000000, 0.916666666666667, 0.928705060000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.444774920000000, 0.083333333333333, 0.071294940000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.944774920000000, 0.083333333333333, 0.071294940000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.444774920000000, 0.416666666666667, 0.071294940000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.944774920000000, 0.416666666666667, 0.071294940000000 ] mass: 127.600000 reduced_to: 43 - 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