# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/44eeefa3-9c71-40a4-a44a-033f8eb01971/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 BaPb2IF5 / P4/nmm (129) / materials id 554245](https://mdr.nims.go.jp/datasets/e733b4e4-14be-4275-9080-f4bdb6c6eb7f) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: F # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.035590325455285 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.764401773143313, 0.264401773143312, 0.181336698054913 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.264401773143312, 0.235598226856687, 0.818663301945088 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.764401773143313, 0.735598226856687, 0.181336698054913 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.735598226856687, 0.764401773143313, 0.818663301945088 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.235598226856687, 0.264401773143312, 0.181336698054913 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.964409674544715 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.735598226856687, 0.235598226856687, 0.818663301945088 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.264401773143312, 0.764401773143313, 0.818663301945088 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.235598226856687, 0.735598226856687, 0.181336698054913 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.166903459001919, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.166903459001919, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101190843597564 ] # c*unit_cell: lattice: - [ 5.991487570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.991487570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.882317060000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.688450843182076 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.731606298366893 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.268393701633107 ] mass: 207.200000 reduced_to: 5 - 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symbol: F # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.964409674544715 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.735598226856687, 0.235598226856687, 0.818663301945088 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.264401773143312, 0.764401773143313, 0.818663301945088 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.235598226856687, 0.735598226856687, 0.181336698054913 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 11.982975140000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.982975140000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.764634120000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - 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symbol: F # 130 coordinates: [ 0.632200886571656, 0.382200886571657, 0.409331650972544 ] mass: 18.998403 reduced_to: 129 - symbol: F # 131 coordinates: [ 0.132200886571656, 0.882200886571657, 0.409331650972544 ] mass: 18.998403 reduced_to: 129 - symbol: F # 132 coordinates: [ 0.632200886571656, 0.882200886571657, 0.409331650972544 ] mass: 18.998403 reduced_to: 129 - symbol: F # 133 coordinates: [ 0.132200886571656, 0.382200886571657, 0.909331650972544 ] mass: 18.998403 reduced_to: 129 - symbol: F # 134 coordinates: [ 0.632200886571656, 0.382200886571657, 0.909331650972544 ] mass: 18.998403 reduced_to: 129 - symbol: F # 135 coordinates: [ 0.132200886571656, 0.882200886571657, 0.909331650972544 ] mass: 18.998403 reduced_to: 129 - symbol: F # 136 coordinates: [ 0.632200886571656, 0.882200886571657, 0.909331650972544 ] mass: 18.998403 reduced_to: 129 - symbol: F # 137 coordinates: [ 0.117799113428343, 0.367799113428343, 0.090668349027457 ] mass: 18.998403 reduced_to: 137 - symbol: F # 138 coordinates: [ 0.617799113428343, 0.367799113428343, 0.090668349027457 ] mass: 18.998403 reduced_to: 137 - symbol: F # 139 coordinates: [ 0.117799113428343, 0.867799113428343, 0.090668349027457 ] mass: 18.998403 reduced_to: 137 - symbol: F # 140 coordinates: [ 0.617799113428343, 0.867799113428343, 0.090668349027457 ] mass: 18.998403 reduced_to: 137 - symbol: F # 141 coordinates: [ 0.117799113428343, 0.367799113428343, 0.590668349027456 ] mass: 18.998403 reduced_to: 137 - symbol: F # 142 coordinates: [ 0.617799113428343, 0.367799113428343, 0.590668349027456 ] mass: 18.998403 reduced_to: 137 - symbol: F # 143 coordinates: [ 0.117799113428343, 0.867799113428343, 0.590668349027456 ] mass: 18.998403 reduced_to: 137 - symbol: F # 144 coordinates: [ 0.617799113428343, 0.867799113428343, 0.590668349027456 ] mass: 18.998403 reduced_to: 137nac: born_effective_charge: - # 1 (Ba) - [ 2.699625652222223, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.699625652222223, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.558220801111111 ] - # 2 (Ba) - [ 2.699625652222223, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.699625652222223, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.558220801111111 ] - # 3 (Pb) - [ 3.805629202222221, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.805629202222221, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000264691111112 ] - # 4 (Pb) - [ 3.469696832222223, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.469696832222223, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.119559361111110 ] - # 5 (Pb) - [ 3.469696832222223, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.469696832222223, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.119559361111110 ] - # 6 (Pb) - [ 3.805629202222221, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.805629202222221, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000264691111112 ] - # 7 (I) - [ -1.882718737777779, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.882718737777779, 0.000000000000000 ] - 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