# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ef875fac-396c-4d5a-ad4d-e19a9e4e3cfe/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 ZrInAu / F-43m (216) / materials id 961693](https://mdr.nims.go.jp/datasets/1a3f79d1-ece3-4293-a5b1-338829b7a528) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.203654134999999, 3.203654134999999 ] # a - [ 3.203654134999999, 0.000000000000000, 3.203654134999999 ] # b - [ 3.203654134999999, 3.203654134999999, 0.000000000000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: In # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: Au # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.156071778953130, 0.156071778953130, 0.156071778953130 ] # a* - [ 0.156071778953130, -0.156071778953130, 0.156071778953130 ] # b* - [ 0.156071778953130, 0.156071778953130, -0.156071778953130 ] # c*unit_cell: lattice: - [ 6.407308269999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.407308269999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.407308269999999 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: In # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: Au # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 9supercell: lattice: - [ 12.814616539999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.814616539999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.814616539999998 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: In # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: Au # 65 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 66 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 67 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 68 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 69 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 70 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 71 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 72 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 73 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 74 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 75 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 76 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 77 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 78 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 79 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 80 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 81 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 82 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 83 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 84 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 85 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 86 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 87 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 88 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 89 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 90 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 91 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 92 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 93 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 94 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 95 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 96 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 65nac: born_effective_charge: - # 1 (Zr) - [ 2.591689879999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.591689879999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.591689879999997 ] - # 2 (In) - [ 0.590546610000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.590546610000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.590546610000001 ] - # 3 (Au) - [ -3.182236489999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.182236489999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.182236489999998 ] dielectric_constant: - [ 26.551509950000007, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 26.551509950000007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 26.551509950000007 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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