# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/414301a1-8457-4745-a97b-51a07c3dd04c/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 Zr6CoCl15 / Im-3m (229) / materials id 28734](https://mdr.nims.go.jp/datasets/583fa4ed-74b6-46b2-94c2-d818e3d9d902) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.075071175000000, 5.075071175000000, 5.075071175000000 ] # a - [ 5.075071175000000, -5.075071175000000, 5.075071175000000 ] # b - [ 5.075071175000000, 5.075071175000000, -5.075071175000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.248423944877127, 0.496847889754254, 0.248423944877127 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.751576055122873, 0.000000000000001, 0.248423944877128 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.503152110245744, 0.751576055122872, 0.751576055122872 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.248423944877127, 0.999999999999999, 0.751576055122872 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.999999999999999, 0.248423944877127, 0.751576055122872 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.496847889754254, 0.248423944877127, 0.248423944877127 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.248423944877127, 0.751576055122872, 0.999999999999999 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.751576055122872, 0.751576055122872, 0.503152110245744 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.000000000000001, 0.751576055122873, 0.248423944877128 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.751576055122872, 0.503152110245744, 0.751576055122872 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.751576055122872, 0.248423944877127, 0.999999999999999 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.248423944877128, 0.248423944877128, 0.496847889754256 ] mass: 35.453000 - symbol: Co # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.933195 - symbol: Zr # 17 coordinates: [ 0.759688350796708, 0.759688350796708, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 18 coordinates: [ 0.240311649203292, 0.240311649203292, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 19 coordinates: [ 0.759688350796708, 0.000000000000000, 0.759688350796708 ] mass: 91.224000 - symbol: Zr # 20 coordinates: [ 0.000000000000000, 0.240311649203292, 0.240311649203292 ] mass: 91.224000 - symbol: Zr # 21 coordinates: [ 0.000000000000000, 0.759688350796708, 0.759688350796708 ] mass: 91.224000 - symbol: Zr # 22 coordinates: [ 0.240311649203292, 0.000000000000000, 0.240311649203292 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.098520785770064, 0.098520785770064 ] # a* - [ 0.098520785770064, 0.000000000000000, 0.098520785770064 ] # b* - [ 0.098520785770064, 0.098520785770064, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.150142349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.150142349999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.150142349999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.748423944877127, 0.500000000000000, 0.748423944877127 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.248423944877128, 0.000000000000000, 0.751576055122873 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.251576055122872, 0.251576055122872 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.251576055122872, 0.500000000000000, 0.748423944877127 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.251576055122872, 0.748423944877127 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.748423944877127, 0.748423944877127 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.251576055122872, 0.748423944877127, 0.500000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.251576055122872, 0.251576055122872, 0.500000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.000000000000000, 0.248423944877128, 0.751576055122873 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.251576055122872, 0.500000000000000, 0.251576055122872 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.748423944877127, 0.251576055122872, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.248423944877128, 0.248423944877128, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.248423944877128, 0.000000000000000, 0.248423944877128 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 20 coordinates: [ 0.748423944877127, 0.500000000000000, 0.251576055122872 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.751576055122873, 0.751576055122873 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 22 coordinates: [ 0.751576055122873, 0.000000000000000, 0.248423944877128 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.751576055122873, 0.248423944877128 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.248423944877128, 0.248423944877128 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 25 coordinates: [ 0.751576055122873, 0.248423944877128, 0.000000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 26 coordinates: [ 0.751576055122873, 0.751576055122873, 0.000000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.748423944877127, 0.251576055122872 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 28 coordinates: [ 0.751576055122873, 0.000000000000000, 0.751576055122873 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 29 coordinates: [ 0.248423944877128, 0.751576055122873, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 30 coordinates: [ 0.748423944877127, 0.748423944877127, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Co # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.933195 reduced_to: 31 - symbol: Co # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.933195 reduced_to: 31 - symbol: Zr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759688350796708 ] mass: 91.224000 reduced_to: 33 - symbol: Zr # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240311649203292 ] mass: 91.224000 reduced_to: 34 - symbol: Zr # 35 coordinates: [ 0.000000000000000, 0.759688350796708, 0.000000000000000 ] mass: 91.224000 reduced_to: 35 - symbol: Zr # 36 coordinates: [ 0.240311649203292, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 36 - symbol: Zr # 37 coordinates: [ 0.759688350796708, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 38 coordinates: [ 0.000000000000000, 0.240311649203292, 0.000000000000000 ] mass: 91.224000 reduced_to: 38 - symbol: Zr # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.259688350796707 ] mass: 91.224000 reduced_to: 33 - symbol: Zr # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.740311649203292 ] mass: 91.224000 reduced_to: 34 - symbol: Zr # 41 coordinates: [ 0.500000000000000, 0.259688350796707, 0.500000000000000 ] mass: 91.224000 reduced_to: 35 - symbol: Zr # 42 coordinates: [ 0.740311649203292, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 36 - symbol: Zr # 43 coordinates: [ 0.259688350796707, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 44 coordinates: [ 0.500000000000000, 0.740311649203292, 0.500000000000000 ] mass: 91.224000 reduced_to: 38supercell: lattice: - [ 10.150142349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.150142349999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.150142349999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.748423944877127, 0.500000000000000, 0.748423944877127 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.248423944877128, 0.000000000000000, 0.751576055122873 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.251576055122872, 0.251576055122872 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.251576055122872, 0.500000000000000, 0.748423944877127 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.251576055122872, 0.748423944877127 ] mass: 35.453000 reduced_to: 8 - 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symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 20 coordinates: [ 0.748423944877127, 0.500000000000000, 0.251576055122872 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.751576055122873, 0.751576055122873 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 22 coordinates: [ 0.751576055122873, 0.000000000000000, 0.248423944877128 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.751576055122873, 0.248423944877128 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.248423944877128, 0.248423944877128 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 25 coordinates: [ 0.751576055122873, 0.248423944877128, 0.000000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 26 coordinates: [ 0.751576055122873, 0.751576055122873, 0.000000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.748423944877127, 0.251576055122872 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 28 coordinates: [ 0.751576055122873, 0.000000000000000, 0.751576055122873 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 29 coordinates: [ 0.248423944877128, 0.751576055122873, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 30 coordinates: [ 0.748423944877127, 0.748423944877127, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Co # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.933195 reduced_to: 31 - symbol: Co # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.933195 reduced_to: 31 - symbol: Zr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759688350796708 ] mass: 91.224000 reduced_to: 33 - symbol: Zr # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240311649203292 ] mass: 91.224000 reduced_to: 34 - symbol: Zr # 35 coordinates: [ 0.000000000000000, 0.759688350796708, 0.000000000000000 ] mass: 91.224000 reduced_to: 35 - symbol: Zr # 36 coordinates: [ 0.240311649203292, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 36 - symbol: Zr # 37 coordinates: [ 0.759688350796708, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 38 coordinates: [ 0.000000000000000, 0.240311649203292, 0.000000000000000 ] mass: 91.224000 reduced_to: 38 - symbol: Zr # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.259688350796707 ] mass: 91.224000 reduced_to: 33 - symbol: Zr # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.740311649203292 ] mass: 91.224000 reduced_to: 34 - symbol: Zr # 41 coordinates: [ 0.500000000000000, 0.259688350796707, 0.500000000000000 ] mass: 91.224000 reduced_to: 35 - symbol: Zr # 42 coordinates: [ 0.740311649203292, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 36 - symbol: Zr # 43 coordinates: [ 0.259688350796707, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 44 coordinates: [ 0.500000000000000, 0.740311649203292, 0.500000000000000 ] mass: 91.224000 reduced_to: 38nac: born_effective_charge: - # 1 (Cl) - [ -1.229836209999999, 0.000000000000000, -0.149184340000000 ] - [ 0.000000000000000, -0.320394649999998, 0.000000000000000 ] - [ -0.149184340000000, 0.000000000000000, -1.229836209999999 ] - # 2 (Cl) - [ -0.594943959999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.594943959999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.015040520000008 ] - # 3 (Cl) - [ -5.015040520000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.594943959999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.594943959999999 ] - # 4 (Cl) - [ -0.594943959999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.015040520000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.594943959999999 ] - # 5 (Cl) - [ -1.229836209999999, 0.000000000000000, 0.149184340000000 ] - [ 0.000000000000000, -0.320394649999998, 0.000000000000000 ] - [ 0.149184340000000, 0.000000000000000, -1.229836209999999 ] - # 6 (Cl) - [ -0.320394649999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.229836209999999, -0.149184340000000 ] - [ 0.000000000000000, -0.149184340000000, -1.229836209999999 ] - # 7 (Cl) - [ -1.229836209999999, 0.000000000000000, 0.149184340000000 ] - [ 0.000000000000000, -0.320394649999998, 0.000000000000000 ] - [ 0.149184340000000, 0.000000000000000, -1.229836209999999 ] - # 8 (Cl) - [ -0.320394649999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.229836209999999, 0.149184340000000 ] - [ 0.000000000000000, 0.149184340000000, -1.229836209999999 ] - # 9 (Cl) - [ -0.320394649999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.229836209999999, -0.149184340000000 ] - [ 0.000000000000000, -0.149184340000000, -1.229836209999999 ] - # 10 (Cl) - [ -1.229836209999999, 0.149184340000000, 0.000000000000000 ] - [ 0.149184340000000, -1.229836209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.320394649999999 ] - # 11 (Cl) - [ -1.229836209999999, -0.149184340000000, 0.000000000000000 ] - [ -0.149184340000000, -1.229836209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.320394649999999 ] - # 12 (Cl) - [ -0.320394649999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.229836209999999, 0.149184340000000 ] - [ 0.000000000000000, 0.149184340000000, -1.229836209999999 ] - # 13 (Cl) - [ -1.229836209999999, 0.000000000000000, -0.149184340000000 ] - [ 0.000000000000000, -0.320394649999998, 0.000000000000000 ] - [ -0.149184340000000, 0.000000000000000, -1.229836209999999 ] - # 14 (Cl) - [ -1.229836209999999, 0.149184340000000, 0.000000000000000 ] - [ 0.149184340000000, -1.229836209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.320394649999999 ] - # 15 (Cl) - [ -1.229836209999999, -0.149184340000000, 0.000000000000000 ] - [ -0.149184340000000, -1.229836209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.320394649999999 ] - # 16 (Co) - [ -4.195693940000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.195693940000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.195693940000006 ] - # 17 (Zr) - [ 2.982477679999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982477679999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.795489970000006 ] - # 18 (Zr) - [ 2.982477679999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982477679999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.795489970000006 ] - # 19 (Zr) - [ 2.982477679999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.795489970000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.982477679999996 ] - # 20 (Zr) - [ 4.795489970000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982477679999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.982477679999996 ] - # 21 (Zr) - [ 4.795489970000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982477679999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.982477679999996 ] - # 22 (Zr) - [ 2.982477679999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.795489970000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.982477679999996 ] dielectric_constant: - [ 5.382849749999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.382849749999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.382849749999997 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 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: [ 15, 16, 17, 18 ] - atom: 2 pair_distance: 6.21570857 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: [ 19, 20, 21, 22 ] - atom: 3 pair_distance: 6.21570857 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: [ 23, 24, 25, 26 ] - atom: 4 pair_distance: 3.61124068 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1375, 1376, 1377, 1378 ] - atom: 16 pair_distance: 5.56480513 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: [ 1379, 1380, 1381, 1382 ] - atom: 17 pair_distance: 7.58039439 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 1383, 1384 ] - atom: 18 pair_distance: 5.71875666 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1385, 1386 ] - atom: 31 pair_distance: 2.43919745 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 1387, 1388 ] - atom: 32 pair_distance: 7.64594828 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 1389, 1390 ] - atom: 33 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 1391, 1392 ] - atom: 34 pair_distance: 4.87839490 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 1393, 1394 ] - atom: 35 pair_distance: 3.44954611 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: [ 1395, 1396, 1397, 1398 ] - atom: 39 pair_distance: 8.79028113 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 1399, 1400 ] - atom: 40 pair_distance: 7.17992872 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] displacement_ids: [ 1401, 1402 ] - atom: 41 pair_distance: 6.29698404 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: [ 1403, 1404, 1405, 1406 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 1392 duplicated_supercell_ids: # 0 means perfect supercell - [ 474, 0 ] - [ 330, 0 ] - [ 473, 0 ] - [ 329, 0 ]