# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/128d4cbf-2cb4-4824-9888-5c839d7e090c/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 Pb2OF2 / P4_2/nmc (137) / materials id 27355](https://mdr.nims.go.jp/datasets/70343878-0cdb-4ecf-8e4d-5dbdc8c4f2e3) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.154310230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.154310230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.704112160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916147660450981 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416147660450981 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583852339549019 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083852339549019 ] mass: 15.999400 - symbol: F # 5 coordinates: [ 0.711937562400692, 0.288062437599308, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.211937562400692, 0.211937562400692, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.788062437599308, 0.788062437599308, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.288062437599308, 0.711937562400692, 0.500000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.211937562400692, 0.788062437599308, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.711937562400692, 0.711937562400692, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.288062437599308, 0.288062437599308, 0.500000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.788062437599308, 0.211937562400692, 0.000000000000000 ] mass: 18.998403 - symbol: Pb # 13 coordinates: [ 0.224615423914274, 0.500000000000000, 0.190393844099875 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.775384576085726, 0.500000000000000, 0.190393844099875 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.275384576085726, 0.690393844099875 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.724615423914274, 0.690393844099875 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.500000000000000, 0.224615423914274, 0.809606155900125 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.275384576085726, 0.000000000000000, 0.309606155900125 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.724615423914274, 0.000000000000000, 0.309606155900125 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.775384576085726, 0.809606155900125 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.122634529689705, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122634529689705, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175312120791117 ] # c*unit_cell: lattice: - [ 8.154310230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.154310230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.704112160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916147660450981 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416147660450981 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583852339549019 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083852339549019 ] mass: 15.999400 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.711937562400692, 0.288062437599308, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.211937562400692, 0.211937562400692, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.788062437599308, 0.788062437599308, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.288062437599308, 0.711937562400692, 0.500000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.211937562400692, 0.788062437599308, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.711937562400692, 0.711937562400692, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.288062437599308, 0.288062437599308, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.788062437599308, 0.211937562400692, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.224615423914274, 0.500000000000000, 0.190393844099875 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.775384576085726, 0.500000000000000, 0.190393844099875 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.275384576085726, 0.690393844099875 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.724615423914274, 0.690393844099875 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.500000000000000, 0.224615423914274, 0.809606155900125 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.275384576085726, 0.000000000000000, 0.309606155900125 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.724615423914274, 0.000000000000000, 0.309606155900125 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.775384576085726, 0.809606155900125 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 8.154310230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.154310230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.408224320000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.458073830225490 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.958073830225491 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.208073830225491 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.708073830225491 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.291926169774510 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791926169774509 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.041926169774509 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.541926169774509 ] mass: 15.999400 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.711937562400692, 0.288062437599308, 0.250000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.711937562400692, 0.288062437599308, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.211937562400692, 0.211937562400692, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.211937562400692, 0.211937562400692, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.788062437599308, 0.788062437599308, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.788062437599308, 0.788062437599308, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.288062437599308, 0.711937562400692, 0.250000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.288062437599308, 0.711937562400692, 0.750000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.211937562400692, 0.788062437599308, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.211937562400692, 0.788062437599308, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.711937562400692, 0.711937562400692, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.711937562400692, 0.711937562400692, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.288062437599308, 0.288062437599308, 0.250000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.288062437599308, 0.288062437599308, 0.750000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.788062437599308, 0.211937562400692, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.788062437599308, 0.211937562400692, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.224615423914274, 0.500000000000000, 0.095196922049938 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.224615423914274, 0.500000000000000, 0.595196922049937 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.775384576085726, 0.500000000000000, 0.095196922049938 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.775384576085726, 0.500000000000000, 0.595196922049937 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.275384576085726, 0.345196922049938 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.000000000000000, 0.275384576085726, 0.845196922049938 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.000000000000000, 0.724615423914274, 0.345196922049938 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.000000000000000, 0.724615423914274, 0.845196922049938 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.500000000000000, 0.224615423914274, 0.404803077950062 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.500000000000000, 0.224615423914274, 0.904803077950062 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.275384576085726, 0.000000000000000, 0.154803077950063 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 36 coordinates: [ 0.275384576085726, 0.000000000000000, 0.654803077950063 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 37 coordinates: [ 0.724615423914274, 0.000000000000000, 0.154803077950063 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.724615423914274, 0.000000000000000, 0.654803077950063 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.500000000000000, 0.775384576085726, 0.404803077950062 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.775384576085726, 0.904803077950062 ] mass: 207.200000 reduced_to: 39nac: born_effective_charge: - # 1 (O) - [ -1.812335158999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.585354089000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.014765040000001 ] - # 2 (O) - [ -2.585354089000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.812335158999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.014765040000001 ] - # 3 (O) - [ -1.812335158999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.585354089000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.014765040000001 ] - # 4 (O) - [ -2.585354089000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.812335158999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.014765040000001 ] - # 5 (F) - [ -1.636361869000000, -0.368850720000000, 0.296555520000000 ] - [ -0.368850720000000, -1.636361869000000, 0.296555520000000 ] - [ 0.317448260000000, 0.317448260000000, -1.712316530000001 ] - # 6 (F) - [ -1.636361869000000, 0.368850720000000, -0.296555520000000 ] - [ 0.368850720000000, -1.636361869000000, 0.296555520000000 ] - [ -0.317448260000000, 0.317448260000000, -1.712316530000001 ] - # 7 (F) - [ -1.636361869000000, 0.368850720000000, 0.296555520000000 ] - [ 0.368850720000000, -1.636361869000000, -0.296555520000000 ] - [ 0.317448260000000, -0.317448260000000, -1.712316530000001 ] - # 8 (F) - [ -1.636361869000000, -0.368850720000000, -0.296555520000000 ] - [ -0.368850720000000, -1.636361869000000, -0.296555520000000 ] - [ -0.317448260000000, -0.317448260000000, -1.712316530000001 ] - # 9 (F) - [ -1.636361869000000, -0.368850720000000, -0.296555520000000 ] - [ -0.368850720000000, -1.636361869000000, -0.296555520000000 ] - [ -0.317448260000000, -0.317448260000000, -1.712316530000001 ] - # 10 (F) - [ -1.636361869000000, 0.368850720000000, 0.296555520000000 ] - [ 0.368850720000000, -1.636361869000000, -0.296555520000000 ] - [ 0.317448260000000, -0.317448260000000, -1.712316530000001 ] - # 11 (F) - [ -1.636361869000000, 0.368850720000000, -0.296555520000000 ] - [ 0.368850720000000, -1.636361869000000, 0.296555520000000 ] - [ -0.317448260000000, 0.317448260000000, -1.712316530000001 ] - # 12 (F) - [ -1.636361869000000, -0.368850720000000, 0.296555520000000 ] - [ -0.368850720000000, -1.636361869000000, 0.296555520000000 ] - [ 0.317448260000000, 0.317448260000000, -1.712316530000001 ] - # 13 (Pb) - [ 2.649439921000000, 0.000000000000000, 0.043154460000000 ] - [ 0.000000000000000, 2.822128441000001, 0.000000000000000 ] - [ 0.176129790000000, 0.000000000000000, 3.219699050000000 ] - # 14 (Pb) - [ 2.649439921000000, 0.000000000000000, -0.043154460000000 ] - [ 0.000000000000000, 2.822128441000001, 0.000000000000000 ] - [ -0.176129790000000, 0.000000000000000, 3.219699050000000 ] - # 15 (Pb) - [ 2.822128441000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.649439921000000, -0.043154460000000 ] - [ 0.000000000000000, -0.176129790000000, 3.219699050000000 ] - # 16 (Pb) - [ 2.822128441000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.649439921000000, 0.043154460000000 ] - [ 0.000000000000000, 0.176129790000000, 3.219699050000000 ] - # 17 (Pb) - [ 2.822128441000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.649439921000000, -0.043154460000000 ] - [ 0.000000000000000, -0.176129790000000, 3.219699050000000 ] - # 18 (Pb) - [ 2.649439921000000, 0.000000000000000, 0.043154460000000 ] - [ 0.000000000000000, 2.822128441000001, 0.000000000000000 ] - [ 0.176129790000000, 0.000000000000000, 3.219699050000000 ] - # 19 (Pb) - [ 2.649439921000000, 0.000000000000000, -0.043154460000000 ] - [ 0.000000000000000, 2.822128441000001, 0.000000000000000 ] - [ -0.176129790000000, 0.000000000000000, 3.219699050000000 ] - # 20 (Pb) - [ 2.822128441000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.649439921000000, 0.043154460000000 ] - [ 0.000000000000000, 0.176129790000000, 3.219699050000000 ] dielectric_constant: - [ 4.262124120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.262124120000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.444718050000000 ] 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: [ 17, 18, 19, 20 ] - atom: 2 pair_distance: 5.70411216 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: [ 21, 22, 23, 24 ] - atom: 3 pair_distance: 2.85205608 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: [ 25, 26, 27, 28 ] - atom: 4 pair_distance: 2.85205608 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: [ 29, 30, 31, 32 ] - atom: 5 pair_distance: 6.06952367 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: [ 33, 34, 35, 36 ] - atom: 6 pair_distance: 6.91030367 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: [ 37, 38, 39, 40 ] - atom: 7 pair_distance: 7.46894903 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: [ 41, 42, 43, 44 ] - atom: 8 pair_distance: 5.84478257 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: [ 45, 46, 47, 48 ] - atom: 9 pair_distance: 3.76018119 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 10 pair_distance: 4.42668637 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 11 pair_distance: 5.98442474 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 12 pair_distance: 2.95517064 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 13 pair_distance: 5.98442474 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: [ 73, 74, 75, 76, 77, 78 ] - 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