# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f85db7fe-0f6f-4530-8db5-004ca0f941a1/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 ZrNiSn / F-43m (216) / materials id 924129](https://mdr.nims.go.jp/datasets/a0b4db6a-be3a-480a-8ec3-fa64481cc7df) ## 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, 3.033151535000000, 3.033151535000000 ] # a - [ 3.033151535000000, 0.000000000000000, 3.033151535000000 ] # b - [ 3.033151535000000, 3.033151535000000, 0.000000000000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Ni # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 58.693400 - symbol: Sn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ -0.164845044578361, 0.164845044578361, 0.164845044578361 ] # a* - [ 0.164845044578361, -0.164845044578361, 0.164845044578361 ] # b* - [ 0.164845044578361, 0.164845044578361, -0.164845044578361 ] # c*unit_cell: lattice: - [ 6.066303070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.066303070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.066303070000000 ] # 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: Ni # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9supercell: lattice: - [ 12.132606140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.132606140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.132606140000000 ] # 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: Ni # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Ni # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 58.693400 reduced_to: 33 - symbol: Sn # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65nac: born_effective_charge: - # 1 (Zr) - [ 2.608147816666668, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.608147816666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.608147816666668 ] - # 2 (Ni) - [ -3.652588613333337, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.652588613333337, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.652588613333337 ] - # 3 (Sn) - [ 1.044440796666669, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.044440796666669, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.044440796666669 ] dielectric_constant: - [ 21.541234029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 21.541234029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 21.541234029999998 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 983, 984, 985, 986, 987, 988 ] - atom: 84 pair_distance: 7.42967357 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 989, 990, 991, 992, 993, 994 ]displacement_pair_info: number_of_singles: 6 number_of_pairs: 988 duplicated_supercell_ids: # 0 means perfect supercell - [ 337, 63 ] - [ 503, 64 ] - [ 338, 227 ] - [ 504, 228 ] - [ 723, 447 ] - [ 887, 448 ] - [ 724, 613 ] - [ 888, 614 ]