# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/99136ab5-4917-4374-b70f-ec524c07eb91/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 P4PtF12 / I-43m (217) / materials id 555863](https://mdr.nims.go.jp/datasets/3f8a6c0a-9988-4eb2-823c-cc4d0aa55a24) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 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: - [ -4.213492110000000, 4.213492110000000, 4.213492110000000 ] # a - [ 4.213492110000000, -4.213492110000000, 4.213492110000000 ] # b - [ 4.213492110000000, 4.213492110000000, -4.213492110000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305136694736596 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.694863305263404, 0.694863305263404, 0.694863305263404 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.305136694736596, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.305136694736596, 0.000000000000000 ] mass: 30.973762 - symbol: Pt # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: F # 6 coordinates: [ 0.999999999999999, 0.477273745092146, 0.199166226698335 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.800833773301665, 0.800833773301664, 0.278107518393811 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.522726254907854, 0.721892481606190, 0.522726254907854 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.199166226698336, 0.477273745092146, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.477273745092147, 0.199166226698336, 0.000000000000001 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.000000000000001, 0.199166226698336, 0.477273745092147 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.522726254907853, 0.522726254907854, 0.721892481606189 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.278107518393811, 0.800833773301664, 0.800833773301665 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.721892481606190, 0.522726254907854, 0.522726254907854 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.800833773301664, 0.278107518393811, 0.800833773301665 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.199166226698336, 0.000000000000001, 0.477273745092147 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.477273745092146, 0.999999999999999, 0.199166226698335 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.118666414210990, 0.118666414210990 ] # a* - [ 0.118666414210990, 0.000000000000000, 0.118666414210990 ] # b* - [ 0.118666414210990, 0.118666414210990, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.426984220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.426984220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.426984220000000 ] # c points: - symbol: P # 1 coordinates: [ 0.152568347368298, 0.152568347368298, 0.847431652631702 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.347431652631702, 0.347431652631702, 0.347431652631702 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.347431652631702, 0.652568347368298, 0.652568347368298 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.652568347368298, 0.347431652631702, 0.652568347368298 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.652568347368298, 0.652568347368298, 0.347431652631702 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.847431652631702, 0.847431652631702, 0.847431652631702 ] mass: 30.973762 reduced_to: 2 - symbol: P # 7 coordinates: [ 0.847431652631702, 0.152568347368298, 0.152568347368298 ] mass: 30.973762 reduced_to: 3 - symbol: P # 8 coordinates: [ 0.152568347368298, 0.847431652631702, 0.152568347368298 ] mass: 30.973762 reduced_to: 4 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.838219985895241, 0.360946240803094, 0.639053759196905 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.139053759196905, 0.139053759196906, 0.661780014104759 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.860946240803095, 0.661780014104759, 0.860946240803095 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.139053759196905, 0.860946240803095, 0.338219985895241 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.860946240803095, 0.139053759196906, 0.338219985895241 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.338219985895241, 0.139053759196906, 0.860946240803095 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.360946240803095, 0.360946240803094, 0.161780014104759 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.661780014104759, 0.139053759196906, 0.139053759196905 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.661780014104759, 0.860946240803095, 0.860946240803095 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.139053759196906, 0.661780014104759, 0.139053759196905 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.139053759196906, 0.338219985895241, 0.860946240803095 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.360946240803094, 0.838219985895241, 0.639053759196905 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.338219985895241, 0.860946240803095, 0.139053759196905 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.639053759196905, 0.639053759196905, 0.161780014104759 ] mass: 18.998403 reduced_to: 12 - symbol: F # 25 coordinates: [ 0.360946240803095, 0.161780014104759, 0.360946240803095 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.639053759196905, 0.360946240803095, 0.838219985895241 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.360946240803095, 0.639053759196905, 0.838219985895241 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.838219985895241, 0.639053759196905, 0.360946240803095 ] mass: 18.998403 reduced_to: 16 - symbol: F # 29 coordinates: [ 0.860946240803095, 0.860946240803095, 0.661780014104759 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.161780014104759, 0.639053759196905, 0.639053759196905 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.161780014104759, 0.360946240803095, 0.360946240803095 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.639053759196905, 0.161780014104759, 0.639053759196905 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.639053759196905, 0.838219985895241, 0.360946240803095 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.860946240803095, 0.338219985895241, 0.139053759196905 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 8.426984220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.426984220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.426984220000000 ] # c points: - symbol: P # 1 coordinates: [ 0.152568347368298, 0.152568347368298, 0.847431652631702 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.347431652631702, 0.347431652631702, 0.347431652631702 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.347431652631702, 0.652568347368298, 0.652568347368298 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.652568347368298, 0.347431652631702, 0.652568347368298 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.652568347368298, 0.652568347368298, 0.347431652631702 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.847431652631702, 0.847431652631702, 0.847431652631702 ] mass: 30.973762 reduced_to: 2 - symbol: P # 7 coordinates: [ 0.847431652631702, 0.152568347368298, 0.152568347368298 ] mass: 30.973762 reduced_to: 3 - symbol: P # 8 coordinates: [ 0.152568347368298, 0.847431652631702, 0.152568347368298 ] mass: 30.973762 reduced_to: 4 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.838219985895241, 0.360946240803094, 0.639053759196905 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.139053759196905, 0.139053759196906, 0.661780014104759 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.860946240803095, 0.661780014104759, 0.860946240803095 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.139053759196905, 0.860946240803095, 0.338219985895241 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.860946240803095, 0.139053759196906, 0.338219985895241 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.338219985895241, 0.139053759196906, 0.860946240803095 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.360946240803095, 0.360946240803094, 0.161780014104759 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.661780014104759, 0.139053759196906, 0.139053759196905 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.661780014104759, 0.860946240803095, 0.860946240803095 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.139053759196906, 0.661780014104759, 0.139053759196905 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.139053759196906, 0.338219985895241, 0.860946240803095 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.360946240803094, 0.838219985895241, 0.639053759196905 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.338219985895241, 0.860946240803095, 0.139053759196905 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.639053759196905, 0.639053759196905, 0.161780014104759 ] mass: 18.998403 reduced_to: 12 - symbol: F # 25 coordinates: [ 0.360946240803095, 0.161780014104759, 0.360946240803095 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.639053759196905, 0.360946240803095, 0.838219985895241 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.360946240803095, 0.639053759196905, 0.838219985895241 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.838219985895241, 0.639053759196905, 0.360946240803095 ] mass: 18.998403 reduced_to: 16 - symbol: F # 29 coordinates: [ 0.860946240803095, 0.860946240803095, 0.661780014104759 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.161780014104759, 0.639053759196905, 0.639053759196905 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.161780014104759, 0.360946240803095, 0.360946240803095 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.639053759196905, 0.161780014104759, 0.639053759196905 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.639053759196905, 0.838219985895241, 0.360946240803095 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.860946240803095, 0.338219985895241, 0.139053759196905 ] mass: 18.998403 reduced_to: 22nac: born_effective_charge: - # 1 (P) - [ 2.931839740000000, 0.768167390000000, -0.768167390000000 ] - [ 0.768167390000000, 2.931839740000000, -0.768167390000000 ] - [ -0.768167390000000, -0.768167390000000, 2.931839740000000 ] - # 2 (P) - [ 2.931839740000000, 0.768167390000000, 0.768167390000000 ] - [ 0.768167390000000, 2.931839740000000, 0.768167390000000 ] - [ 0.768167390000000, 0.768167390000000, 2.931839740000000 ] - # 3 (P) - [ 2.931839740000000, -0.768167390000000, -0.768167390000000 ] - [ -0.768167390000000, 2.931839740000000, 0.768167390000000 ] - [ -0.768167390000000, 0.768167390000000, 2.931839740000000 ] - # 4 (P) - [ 2.931839740000000, -0.768167390000000, 0.768167390000000 ] - [ -0.768167390000000, 2.931839740000000, -0.768167390000000 ] - [ 0.768167390000000, -0.768167390000000, 2.931839740000000 ] - # 5 (Pt) - [ -1.716646319999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.716646319999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.716646319999999 ] - # 6 (F) - [ -1.527299780000000, 0.196471670000000, -0.196471670000000 ] - [ 0.361655740000000, -0.487689190000000, 0.174352370000000 ] - [ -0.361655740000000, 0.174352370000000, -0.487689190000000 ] - # 7 (F) - [ -0.487689190000000, -0.174352370000000, 0.361655740000000 ] - [ -0.174352370000000, -0.487689190000000, 0.361655740000000 ] - [ 0.196471670000000, 0.196471670000000, -1.527299780000000 ] - # 8 (F) - [ -0.487689190000000, -0.361655740000000, -0.174352370000000 ] - [ -0.196471670000000, -1.527299780000000, -0.196471670000000 ] - [ -0.174352370000000, -0.361655740000000, -0.487689190000000 ] - # 9 (F) - [ -0.487689190000000, 0.174352370000000, -0.361655740000000 ] - [ 0.174352370000000, -0.487689190000000, 0.361655740000000 ] - [ -0.196471670000000, 0.196471670000000, -1.527299780000000 ] - # 10 (F) - [ -0.487689190000000, 0.174352370000000, 0.361655740000000 ] - [ 0.174352370000000, -0.487689190000000, -0.361655740000000 ] - [ 0.196471670000000, -0.196471670000000, -1.527299780000000 ] - # 11 (F) - [ -1.527299780000000, -0.196471670000000, 0.196471670000000 ] - [ -0.361655740000000, -0.487689190000000, 0.174352370000000 ] - [ 0.361655740000000, 0.174352370000000, -0.487689190000000 ] - # 12 (F) - [ -0.487689190000000, -0.174352370000000, -0.361655740000000 ] - [ -0.174352370000000, -0.487689190000000, -0.361655740000000 ] - [ -0.196471670000000, -0.196471670000000, -1.527299780000000 ] - # 13 (F) - [ -1.527299780000000, 0.196471670000000, 0.196471670000000 ] - [ 0.361655740000000, -0.487689190000000, -0.174352370000000 ] - [ 0.361655740000000, -0.174352370000000, -0.487689190000000 ] - # 14 (F) - [ -1.527299780000000, -0.196471670000000, -0.196471670000000 ] - [ -0.361655740000000, -0.487689190000000, -0.174352370000000 ] - [ -0.361655740000000, -0.174352370000000, -0.487689190000000 ] - # 15 (F) - [ -0.487689190000000, 0.361655740000000, -0.174352370000000 ] - [ 0.196471670000000, -1.527299780000000, 0.196471670000000 ] - [ -0.174352370000000, 0.361655740000000, -0.487689190000000 ] - # 16 (F) - [ -0.487689190000000, -0.361655740000000, 0.174352370000000 ] - [ -0.196471670000000, -1.527299780000000, 0.196471670000000 ] - [ 0.174352370000000, 0.361655740000000, -0.487689190000000 ] - # 17 (F) - [ -0.487689190000000, 0.361655740000000, 0.174352370000000 ] - [ 0.196471670000000, -1.527299780000000, -0.196471670000000 ] - [ 0.174352370000000, -0.361655740000000, -0.487689190000000 ] dielectric_constant: - [ 2.211612540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.211612540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.211612540000000 ] 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: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 5 pair_distance: 7.29798241 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 23, 24, 25, 26 ] - atom: 6 pair_distance: 3.63648346 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: [ 27, 28, 29, 30, 31, 32 ] - atom: 8 pair_distance: 3.63648346 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 9 pair_distance: 2.22688223 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 10 pair_distance: 5.07110018 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 11 pair_distance: 3.63101907 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 12 pair_distance: 1.57275205 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: 13 pair_distance: 4.81223807 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: 14 pair_distance: 4.81223807 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: 16 pair_distance: 1.57275205 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 17 pair_distance: 3.63101907 displacements: - 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