# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/054f10b7-95d4-4e3b-bc83-e5549ec94e98/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 Zr(SO4)2 / Pnma (62) / materials id 4325](https://mdr.nims.go.jp/datasets/8285bba2-fc41-437f-9724-8d841bbbdcdf) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.640269529999998, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: S # 72 coordinates: [ 0.001116230124429, 0.875000000000000, 0.155694180796812 ] mass: 32.065000 reduced_to: 71 - symbol: S # 73 coordinates: [ 0.353872896315289, 0.375000000000000, 0.907373914056346 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.353872896315289, 0.875000000000000, 0.907373914056346 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.646127103684711, 0.125000000000000, 0.092626085943654 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.646127103684711, 0.625000000000000, 0.092626085943654 ] mass: 32.065000 reduced_to: 75 - symbol: S # 77 coordinates: [ 0.853872896315289, 0.375000000000000, 0.592626085943654 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.853872896315289, 0.875000000000000, 0.592626085943654 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.146127103684711, 0.125000000000000, 0.407373914056346 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.146127103684711, 0.625000000000000, 0.407373914056346 ] mass: 32.065000 reduced_to: 79 - symbol: Zr # 81 coordinates: [ 0.255007793847041, 0.375000000000000, 0.603187932957377 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 82 coordinates: [ 0.255007793847041, 0.875000000000000, 0.603187932957377 ] mass: 91.224000 reduced_to: 81 - symbol: Zr # 83 coordinates: [ 0.744992206152958, 0.125000000000000, 0.396812067042623 ] mass: 91.224000 reduced_to: 83 - symbol: Zr # 84 coordinates: [ 0.744992206152958, 0.625000000000000, 0.396812067042623 ] mass: 91.224000 reduced_to: 83 - symbol: Zr # 85 coordinates: [ 0.755007793847042, 0.375000000000000, 0.896812067042623 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 86 coordinates: [ 0.755007793847042, 0.875000000000000, 0.896812067042623 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 87 coordinates: [ 0.244992206152959, 0.125000000000000, 0.103187932957377 ] mass: 91.224000 reduced_to: 87 - symbol: Zr # 88 coordinates: [ 0.244992206152959, 0.625000000000000, 0.103187932957377 ] mass: 91.224000 reduced_to: 87nac: born_effective_charge: - # 1 (O) - [ -2.009033500000001, 0.000000000000000, 1.644792380000000 ] - [ 0.000000000000000, -1.071419310909091, 0.000000000000000 ] - [ 1.101441990000000, 0.000000000000000, -2.558884499090909 ] - # 2 (O) - [ -2.009033500000001, 0.000000000000000, 1.644792380000000 ] - [ 0.000000000000000, -1.071419310909091, 0.000000000000000 ] - [ 1.101441990000000, 0.000000000000000, -2.558884499090909 ] - # 3 (O) - [ -2.009033500000001, 0.000000000000000, -1.644792380000000 ] - [ 0.000000000000000, -1.071419310909091, 0.000000000000000 ] - [ -1.101441990000000, 0.000000000000000, -2.558884499090909 ] - # 4 (O) - [ -2.009033500000001, 0.000000000000000, -1.644792380000000 ] - [ 0.000000000000000, -1.071419310909091, 0.000000000000000 ] - [ -1.101441990000000, 0.000000000000000, -2.558884499090909 ] - # 5 (O) - [ -1.297257360000000, 0.000000000000000, -0.353901540000000 ] - [ 0.000000000000000, -1.121104230909091, 0.000000000000000 ] - [ -0.559220320000000, 0.000000000000000, -1.457430949090909 ] - # 6 (O) - [ -1.297257360000000, 0.000000000000000, -0.353901540000000 ] - [ 0.000000000000000, -1.121104230909091, 0.000000000000000 ] - [ -0.559220320000000, 0.000000000000000, -1.457430949090909 ] - # 7 (O) - [ -1.297257360000000, 0.000000000000000, 0.353901540000000 ] - [ 0.000000000000000, -1.121104230909091, 0.000000000000000 ] - [ 0.559220320000000, 0.000000000000000, -1.457430949090909 ] - # 8 (O) - [ -1.297257360000000, 0.000000000000000, 0.353901540000000 ] - [ 0.000000000000000, -1.121104230909091, 0.000000000000000 ] - [ 0.559220320000000, 0.000000000000000, -1.457430949090909 ] - # 9 (O) - [ -1.207785220000000, -0.745695370000000, 0.664544170000000 ] - [ -0.466692970000000, -2.771243870909091, 1.387590930000000 ] - [ 0.239377790000000, 1.212176920000000, -1.908520809090909 ] - # 10 (O) - [ -1.207785220000000, 0.745695370000000, 0.664544170000000 ] - [ 0.466692970000000, -2.771243870909091, -1.387590930000000 ] - [ 0.239377790000000, -1.212176920000000, -1.908520809090909 ] - # 11 (O) - [ -1.207785220000000, 0.745695370000000, -0.664544170000000 ] - [ 0.466692970000000, -2.771243870909091, 1.387590930000000 ] - [ -0.239377790000000, 1.212176920000000, -1.908520809090909 ] - # 12 (O) - [ -1.207785220000000, -0.745695370000000, -0.664544170000000 ] - [ -0.466692970000000, -2.771243870909091, -1.387590930000000 ] - [ -0.239377790000000, -1.212176920000000, -1.908520809090909 ] - # 13 (O) - [ -2.050265870000000, -1.308664210000000, 0.165427400000000 ] - [ -1.735333450000000, -3.245213230909092, 0.303861210000000 ] - [ 0.180293420000000, 0.213287430000000, -1.061126759090909 ] - # 14 (O) - [ -2.050265870000000, 1.308664210000000, 0.165427400000000 ] - [ 1.735333450000000, -3.245213230909092, -0.303861210000000 ] - [ 0.180293420000000, -0.213287430000000, -1.061126759090909 ] - # 15 (O) - [ -2.050265870000000, 1.308664210000000, -0.165427400000000 ] - [ 1.735333450000000, -3.245213230909092, 0.303861210000000 ] - [ -0.180293420000000, 0.213287430000000, -1.061126759090909 ] - # 16 (O) - [ -2.050265870000000, -1.308664210000000, -0.165427400000000 ] - [ -1.735333450000000, -3.245213230909092, -0.303861210000000 ] - [ -0.180293420000000, -0.213287430000000, -1.061126759090909 ] - # 17 (O) - [ -2.050265870000000, -1.308664210000000, 0.165427400000000 ] - [ -1.735333450000000, -3.245213230909092, 0.303861210000000 ] - [ 0.180293420000000, 0.213287430000000, -1.061126759090909 ] - # 18 (O) - [ -2.050265870000000, 1.308664210000000, 0.165427400000000 ] - [ 1.735333450000000, -3.245213230909092, -0.303861210000000 ] - [ 0.180293420000000, -0.213287430000000, -1.061126759090909 ] - # 19 (O) - [ -2.050265870000000, 1.308664210000000, -0.165427400000000 ] - [ 1.735333450000000, -3.245213230909092, 0.303861210000000 ] - [ -0.180293420000000, 0.213287430000000, -1.061126759090909 ] - # 20 (O) - [ -2.050265870000000, -1.308664210000000, -0.165427400000000 ] - [ -1.735333450000000, -3.245213230909092, -0.303861210000000 ] - [ -0.180293420000000, -0.213287430000000, -1.061126759090909 ] - # 21 (O) - [ -1.410283070000000, 0.000000000000000, 0.452118760000000 ] - [ 0.000000000000000, -1.011995800909091, 0.000000000000000 ] - [ 0.901779210000000, 0.000000000000000, -3.087938619090909 ] - # 22 (O) - [ -1.410283070000000, 0.000000000000000, 0.452118760000000 ] - [ 0.000000000000000, -1.011995800909091, 0.000000000000000 ] - [ 0.901779210000000, 0.000000000000000, -3.087938619090909 ] - # 23 (O) - [ -1.410283070000000, 0.000000000000000, -0.452118760000000 ] - [ 0.000000000000000, -1.011995800909091, 0.000000000000000 ] - [ -0.901779210000000, 0.000000000000000, -3.087938619090909 ] - # 24 (O) - [ -1.410283070000000, 0.000000000000000, -0.452118760000000 ] - [ 0.000000000000000, -1.011995800909091, 0.000000000000000 ] - [ -0.901779210000000, 0.000000000000000, -3.087938619090909 ] - # 25 (O) - [ -3.903362220000000, 0.000000000000000, 0.414808220000000 ] - [ 0.000000000000000, -1.000827220909091, 0.000000000000000 ] - [ 0.020387260000000, 0.000000000000000, -1.127724869090909 ] - # 26 (O) - [ -3.903362220000000, 0.000000000000000, 0.414808220000000 ] - [ 0.000000000000000, -1.000827220909091, 0.000000000000000 ] - [ 0.020387260000000, 0.000000000000000, -1.127724869090909 ] - # 27 (O) - [ -3.903362220000000, 0.000000000000000, -0.414808220000000 ] - [ 0.000000000000000, -1.000827220909091, 0.000000000000000 ] - [ -0.020387260000000, 0.000000000000000, -1.127724869090909 ] - # 28 (O) - [ -3.903362220000000, 0.000000000000000, -0.414808220000000 ] - [ 0.000000000000000, -1.000827220909091, 0.000000000000000 ] - [ -0.020387260000000, 0.000000000000000, -1.127724869090909 ] - # 29 (O) - [ -1.207785220000000, -0.745695370000000, -0.664544170000000 ] - [ -0.466692970000000, -2.771243870909091, -1.387590930000000 ] - [ -0.239377790000000, -1.212176920000000, -1.908520809090909 ] - # 30 (O) - [ -1.207785220000000, 0.745695370000000, -0.664544170000000 ] - [ 0.466692970000000, -2.771243870909091, 1.387590930000000 ] - [ -0.239377790000000, 1.212176920000000, -1.908520809090909 ] - # 31 (O) - [ -1.207785220000000, 0.745695370000000, 0.664544170000000 ] - [ 0.466692970000000, -2.771243870909091, -1.387590930000000 ] - [ 0.239377790000000, -1.212176920000000, -1.908520809090909 ] - # 32 (O) - [ -1.207785220000000, -0.745695370000000, 0.664544170000000 ] - [ -0.466692970000000, -2.771243870909091, 1.387590930000000 ] - [ 0.239377790000000, 1.212176920000000, -1.908520809090909 ] - # 33 (S) - [ 4.426492879999999, 0.000000000000000, -0.893510920000000 ] - [ 0.000000000000000, 5.104492309090909, 0.000000000000000 ] - [ 0.105162010000000, 0.000000000000000, 3.734630500909092 ] - # 34 (S) - [ 4.426492879999999, 0.000000000000000, -0.893510920000000 ] - [ 0.000000000000000, 5.104492309090909, 0.000000000000000 ] - [ 0.105162010000000, 0.000000000000000, 3.734630500909092 ] - # 35 (S) - [ 4.426492879999999, 0.000000000000000, 0.893510920000000 ] - [ 0.000000000000000, 5.104492309090909, 0.000000000000000 ] - [ -0.105162010000000, 0.000000000000000, 3.734630500909092 ] - # 36 (S) - [ 4.426492879999999, 0.000000000000000, 0.893510920000000 ] - [ 0.000000000000000, 5.104492309090909, 0.000000000000000 ] - [ -0.105162010000000, 0.000000000000000, 3.734630500909092 ] - # 37 (S) - [ 4.408274690000000, 0.000000000000000, -1.019923530000000 ] - [ 0.000000000000000, 4.610936759090909, 0.000000000000000 ] - [ 0.773643540000000, 0.000000000000000, 4.637654850909091 ] - # 38 (S) - [ 4.408274690000000, 0.000000000000000, -1.019923530000000 ] - [ 0.000000000000000, 4.610936759090909, 0.000000000000000 ] - [ 0.773643540000000, 0.000000000000000, 4.637654850909091 ] - # 39 (S) - [ 4.408274690000000, 0.000000000000000, 1.019923530000000 ] - [ 0.000000000000000, 4.610936759090909, 0.000000000000000 ] - [ -0.773643540000000, 0.000000000000000, 4.637654850909091 ] - # 40 (S) - [ 4.408274690000000, 0.000000000000000, 1.019923530000000 ] - [ 0.000000000000000, 4.610936759090909, 0.000000000000000 ] - [ -0.773643540000000, 0.000000000000000, 4.637654850909091 ] - # 41 (Zr) - [ 6.301270760000000, 0.000000000000000, 0.316726070000000 ] - [ 0.000000000000000, 6.522831699090908, 0.000000000000000 ] - [ -0.115402650000000, 0.000000000000000, 5.798988720909090 ] - # 42 (Zr) - [ 6.301270760000000, 0.000000000000000, 0.316726070000000 ] - [ 0.000000000000000, 6.522831699090908, 0.000000000000000 ] - [ -0.115402650000000, 0.000000000000000, 5.798988720909090 ] - # 43 (Zr) - [ 6.301270760000000, 0.000000000000000, -0.316726070000000 ] - [ 0.000000000000000, 6.522831699090908, 0.000000000000000 ] - [ 0.115402650000000, 0.000000000000000, 5.798988720909090 ] - # 44 (Zr) - [ 6.301270760000000, 0.000000000000000, -0.316726070000000 ] - [ 0.000000000000000, 6.522831699090908, 0.000000000000000 ] - [ 0.115402650000000, 0.000000000000000, 5.798988720909090 ] dielectric_constant: - [ 3.555765309999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.640396430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.390152120000000 ] 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: - [ 0.0062011362960000, 0.0078451200525187, 0.0000000000000000 ] - [ -0.0062011362960000, -0.0078451200525187, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 2 pair_distance: 5.46544605 displacements: - [ 0.0062011362960000, 0.0078451200525187, 0.0000000000000000 ] - [ -0.0062011362960000, -0.0078451200525187, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 3 pair_distance: 3.09118823 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: [ 63, 64, 65, 66, 67, 68 ] - atom: 5 pair_distance: 6.41628318 displacements: - [ 0.0062011362960000, 0.0078451200525187, 0.0000000000000000 ] - [ -0.0062011362960000, -0.0078451200525187, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 6 pair_distance: 8.42851057 displacements: - [ 0.0062011362960000, 0.0078451200525187, 0.0000000000000000 ] - [ -0.0062011362960000, -0.0078451200525187, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 7 pair_distance: 6.84539230 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: [ 77, 78, 79, 80, 81, 82 ] - atom: 9 pair_distance: 2.44806415 displacements: - [ 0.0062011362960000, 0.0078451200525187, 0.0000000000000000 ] - [ -0.0062011362960000, -0.0078451200525187, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 10 pair_distance: 5.98866584 displacements: - [ 0.0062011362960000, 0.0078451200525187, 0.0000000000000000 ] - [ -0.0062011362960000, -0.0078451200525187, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 11 pair_distance: 4.45192060 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 13 pair_distance: 4.64527832 displacements: - [ 0.0062011362960000, 0.0078451200525187, 0.0000000000000000 ] - [ -0.0062011362960000, -0.0078451200525187, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 14 pair_distance: 7.17284541 displacements: - [ 0.0062011362960000, 0.0078451200525187, 0.0000000000000000 ] - [ -0.0062011362960000, -0.0078451200525187, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 15 pair_distance: 4.94516667 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: [ 105, 106, 107, 108, 109, 110 ] - atom: 17 pair_distance: 5.54870570 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: [ 111, 112, 113, 114, 115, 116 ] - atom: 18 pair_distance: 6.63256054 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: [ 117, 118, 119, 120, 121, 122 ] - atom: 19 pair_distance: 5.49470438 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: [ 123, 124, 125, 126, 127, 128 ] - atom: 20 pair_distance: 6.84544756 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: [ 129, 130, 131, 132, 133, 134 ] - atom: 21 pair_distance: 4.54350956 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: [ 135, 136, 137, 138, 139, 140 ] - atom: 22 pair_distance: 2.72777468 displacements: - 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