# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f94ca074-3a64-445e-8bca-38d83f36f82d/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 Cs3Mo2Cl9 / P6_3/mmc (194) / materials id 541742](https://mdr.nims.go.jp/datasets/5acd81a9-e3be-4b3a-95c2-82d0484c4b24) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cl # 84 coordinates: [ 0.909712225316045, 0.819424450632090, 0.900028439155364 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.090287774683955, 0.409712225316046, 0.099971560844636 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.590287774683955, 0.409712225316046, 0.099971560844636 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.090287774683955, 0.909712225316045, 0.099971560844636 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.590287774683955, 0.909712225316045, 0.099971560844636 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.090287774683955, 0.180575549367909, 0.099971560844636 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.590287774683955, 0.180575549367909, 0.099971560844636 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.090287774683955, 0.680575549367909, 0.099971560844636 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.590287774683955, 0.680575549367909, 0.099971560844636 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.090287774683955, 0.409712225316046, 0.400028439155364 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.590287774683955, 0.409712225316046, 0.400028439155364 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.090287774683955, 0.909712225316045, 0.400028439155364 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.590287774683955, 0.909712225316045, 0.400028439155364 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 97 coordinates: [ 0.319424450632091, 0.409712225316046, 0.099971560844636 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.819424450632090, 0.409712225316046, 0.099971560844636 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.319424450632091, 0.909712225316045, 0.099971560844636 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.819424450632090, 0.909712225316045, 0.099971560844636 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.180575549367909, 0.090287774683955, 0.599971560844636 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 102 coordinates: [ 0.680575549367909, 0.090287774683955, 0.599971560844636 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 103 coordinates: [ 0.180575549367909, 0.590287774683955, 0.599971560844636 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.680575549367909, 0.590287774683955, 0.599971560844636 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.409712225316046, 0.090287774683955, 0.599971560844636 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.909712225316045, 0.090287774683955, 0.599971560844636 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.409712225316046, 0.590287774683955, 0.599971560844636 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.909712225316045, 0.590287774683955, 0.599971560844636 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.409712225316046, 0.319424450632091, 0.599971560844636 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.909712225316045, 0.319424450632091, 0.599971560844636 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.409712225316046, 0.819424450632090, 0.599971560844636 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.909712225316045, 0.819424450632090, 0.599971560844636 ] mass: 35.453000 reduced_to: 109nac: born_effective_charge: - # 1 (Cs) - [ 1.496519241071429, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.496519241071429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.707741070714286 ] - # 2 (Cs) - [ 1.496519241071429, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.496519241071429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.707741070714286 ] - # 3 (Cs) - [ 1.309851141071428, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.309851141071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.739719320714285 ] - # 4 (Cs) - [ 1.309851141071428, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.309851141071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.739719320714285 ] - # 5 (Cs) - [ 1.309851141071428, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.309851141071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.739719320714285 ] - # 6 (Cs) - [ 1.309851141071428, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.309851141071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.739719320714285 ] - # 7 (Mo) - [ 1.929225621071428, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.929225621071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524726420714285 ] - # 8 (Mo) - [ 1.929225621071428, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.929225621071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524726420714285 ] - # 9 (Mo) - [ 1.929225621071428, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.929225621071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524726420714285 ] - # 10 (Mo) - [ 1.929225621071428, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.929225621071428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524726420714285 ] - # 11 (Cl) - [ -1.093343167998391, 0.417845988724368, -0.000000000000000 ] - [ 0.417845988724369, -0.610856179858752, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.647852199285714 ] - # 12 (Cl) - [ -0.369612685788932, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.334586662068210, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.647852199285714 ] - # 13 (Cl) - [ -1.093343167998391, -0.417845988724368, -0.000000000000000 ] - [ -0.417845988724370, -0.610856179858752, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.647852199285714 ] - # 14 (Cl) - [ -1.093343167998391, -0.417845988724368, -0.000000000000000 ] - [ -0.417845988724370, -0.610856179858752, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.647852199285714 ] - # 15 (Cl) - [ -0.369612685788932, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.334586662068210, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.647852199285714 ] - # 16 (Cl) - [ -1.093343167998391, 0.417845988724368, -0.000000000000000 ] - [ 0.417845988724369, -0.610856179858752, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.647852199285714 ] - # 17 (Cl) - [ -1.065765791841584, 0.281810730728016, -0.413619862153653 ] - [ 0.281810730728018, -0.740358789348892, 0.238803538756588 ] - [ -0.598413139308096, 0.345493987066138, -1.215512659285715 ] - # 18 (Cl) - [ -0.577655288102546, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.228469293087929, 0.477607077513176 ] - [ 0.000000000000000, 0.690987974132275, -1.215512659285715 ] - # 19 (Cl) - [ -1.065765791841584, -0.281810730728016, -0.413619862153653 ] - [ -0.281810730728018, -0.740358789348892, -0.238803538756588 ] - [ -0.598413139308096, -0.345493987066138, -1.215512659285715 ] - # 20 (Cl) - [ -1.065765791841584, -0.281810730728016, 0.413619862153653 ] - [ -0.281810730728018, -0.740358789348892, 0.238803538756588 ] - [ 0.598413139308096, 0.345493987066138, -1.215512659285715 ] - # 21 (Cl) - [ -0.577655288102546, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.228469293087929, -0.477607077513176 ] - [ 0.000000000000000, -0.690987974132275, -1.215512659285715 ] - # 22 (Cl) - [ -1.065765791841584, 0.281810730728016, -0.413619862153653 ] - [ 0.281810730728018, -0.740358789348892, 0.238803538756588 ] - [ -0.598413139308096, 0.345493987066138, -1.215512659285715 ] - # 23 (Cl) - [ -0.577655288102546, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.228469293087929, -0.477607077513176 ] - [ 0.000000000000000, -0.690987974132275, -1.215512659285715 ] - # 24 (Cl) - [ -1.065765791841584, 0.281810730728016, 0.413619862153653 ] - [ 0.281810730728018, -0.740358789348892, -0.238803538756588 ] - [ 0.598413139308096, -0.345493987066138, -1.215512659285715 ] - # 25 (Cl) - [ -1.065765791841584, -0.281810730728016, 0.413619862153653 ] - [ -0.281810730728018, -0.740358789348892, 0.238803538756588 ] - [ 0.598413139308096, 0.345493987066138, -1.215512659285715 ] - # 26 (Cl) - [ -1.065765791841584, -0.281810730728016, -0.413619862153653 ] - [ -0.281810730728018, -0.740358789348892, -0.238803538756588 ] - [ -0.598413139308096, -0.345493987066138, -1.215512659285715 ] - # 27 (Cl) - [ -1.065765791841584, 0.281810730728016, 0.413619862153653 ] - [ 0.281810730728018, -0.740358789348892, -0.238803538756588 ] - [ 0.598413139308096, -0.345493987066138, -1.215512659285715 ] - # 28 (Cl) - [ -0.577655288102546, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.228469293087929, 0.477607077513176 ] - [ 0.000000000000000, 0.690987974132275, -1.215512659285715 ] dielectric_constant: - [ 3.259561890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.259561890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.939342429999998 ] 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: - [ 0.0066083511203748, 0.0000000000000000, 0.0075053111507679 ] - [ -0.0066083511203748, 0.0000000000000000, -0.0075053111507679 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 2 pair_distance: 7.41987625 displacements: - [ 0.0066083511203748, 0.0000000000000000, 0.0075053111507679 ] - [ -0.0066083511203748, 0.0000000000000000, -0.0075053111507679 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 3 pair_distance: 7.41987625 displacements: - [ 0.0066083511203748, 0.0000000000000000, 0.0075053111507679 ] - [ -0.0066083511203748, 0.0000000000000000, -0.0075053111507679 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 4 pair_distance: 7.41987625 displacements: - [ 0.0066083511203748, 0.0000000000000000, 0.0075053111507679 ] - [ -0.0066083511203748, 0.0000000000000000, -0.0075053111507679 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 5 pair_distance: 8.42698563 displacements: - [ 0.0066083511203748, 0.0000000000000000, 0.0075053111507679 ] - [ -0.0066083511203748, 0.0000000000000000, -0.0075053111507679 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 6 pair_distance: 11.22802967 displacements: - [ 0.0066083511203748, 0.0000000000000000, 0.0075053111507679 ] - [ -0.0066083511203748, 0.0000000000000000, -0.0075053111507679 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 7 pair_distance: 11.22802967 displacements: - [ 0.0066083511203748, 0.0000000000000000, 0.0075053111507679 ] - [ -0.0066083511203748, 0.0000000000000000, -0.0075053111507679 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 8 pair_distance: 11.22802967 displacements: - [ 0.0066083511203748, 0.0000000000000000, 0.0075053111507679 ] - [ -0.0066083511203748, 0.0000000000000000, -0.0075053111507679 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 9 pair_distance: 5.20064223 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56, 57, 58 ] - atom: 10 pair_distance: 9.06097363 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 59, 60, 61, 62, 63, 64 ] - atom: 11 pair_distance: 5.20064223 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68, 69, 70 ] - atom: 12 pair_distance: 5.20064223 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 71, 72, 73, 74, 75, 76 ] - atom: 13 pair_distance: 6.95431719 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80, 81, 82 ] - atom: 14 pair_distance: 6.95431719 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86, 87, 88 ] - atom: 15 pair_distance: 10.16941941 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 89, 90, 91, 92, 93, 94 ] - atom: 16 pair_distance: 6.95431719 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 95, 96, 97, 98, 99, 100 ] - atom: 25 pair_distance: 8.42967689 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 101, 102, 103, 104, 105, 106 ] - atom: 26 pair_distance: 11.23004968 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110, 111, 112 ] - atom: 27 pair_distance: 8.42967689 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 113, 114, 115, 116, 117, 118 ] - atom: 28 pair_distance: 8.42967689 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 119, 120, 121, 122, 123, 124 ] - atom: 29 pair_distance: 4.43996885 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 125, 126, 127, 128, 129, 130 ] - atom: 30 pair_distance: 4.43996885 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 131, 132, 133, 134, 135, 136 ] - atom: 31 pair_distance: 8.64684260 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 137, 138, 139, 140, 141, 142 ] - atom: 32 pair_distance: 4.43996885 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - 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