# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/406627e6-301d-431b-bec8-439d50793acd/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 [First-principles lattice thermal conductivity calculation for BaIF / P4/nmm (129) / materials id 22951](https://mdr.nims.go.jp/datasets/e2fb4768-3560-4bfe-9cd9-12de0455af70) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.626254399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.626254399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.896122980000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.648575294374772 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351424705625228 ] mass: 126.904470 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.827901692617613 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.172098307382387 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.216157589604238, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.216157589604238, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.126644430758347 ] # c*unit_cell: lattice: - [ 4.626254399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.626254399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.896122980000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.648575294374772 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351424705625228 ] mass: 126.904470 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.827901692617613 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.172098307382387 ] mass: 137.327000 reduced_to: 6supercell: lattice: - 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