# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9bff3f2e-13b3-4333-bd63-07699fc322fa/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 BaHfN2 / P4/nmm (129) / materials id 10322](https://mdr.nims.go.jp/datasets/b698d8a6-0e00-4f86-ae89-cbfba59da84f) ## 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: - 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[ 0.243679350578935, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.243679350578935, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119370869250899 ] # c*unit_cell: lattice: - [ 4.103753550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.103753550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.377253230000001 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.821046702693352 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.178953297306648 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.152062741281532 ] mass: 137.327000 reduced_to: 5 - 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symbol: Hf # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.292486090558923 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.292486090558923 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.292486090558923 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.292486090558923 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.292486090558923 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.292486090558923 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.292486090558923 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.792486090558923 ] mass: 178.490000 reduced_to: 127 - 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atom: 56 pair_distance: 3.38283198 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 201, 202, 203, 204 ] - atom: 57 pair_distance: 6.71752474 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 205, 206, 207, 208 ] - atom: 58 pair_distance: 5.31830287 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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