# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2f0f64b9-d44d-47eb-8a4c-e700eb054fc9/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 Dy2Ge2O7 / Pnma (62) / materials id 773011](https://mdr.nims.go.jp/datasets/a2c176bf-8312-4f52-a034-00fececf3db8) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.691837990000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 73 coordinates: [ 0.262433309310111, 0.925934664405785, 0.246123423829477 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.262433309310111, 0.925934664405785, 0.746123423829477 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.237566690689889, 0.425934664405785, 0.496123423829477 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.237566690689889, 0.425934664405785, 0.996123423829477 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.237566690689889, 0.074065335594215, 0.496123423829477 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.237566690689889, 0.074065335594215, 0.996123423829477 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.154550589218420, 0.250000000000000, 0.223012243331120 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.154550589218420, 0.250000000000000, 0.723012243331120 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.109902579947368, 0.750000000000000, 0.415129623186103 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.109902579947368, 0.750000000000000, 0.915129623186103 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.081012328800007, 0.250000000000000, 0.459115439278171 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.081012328800007, 0.250000000000000, 0.959115439278171 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.049935122961897, 0.933274089569986, 0.148627044577250 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.049935122961897, 0.933274089569986, 0.648627044577250 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.049935122961897, 0.566725910430014, 0.148627044577250 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.049935122961897, 0.566725910430014, 0.648627044577250 ] mass: 15.999400 reduced_to: 87nac: born_effective_charge: - # 1 (Dy) - [ 3.905323710000001, -0.074891280000000, 0.075620980000000 ] - [ 0.189865150000000, 4.002343540000000, -0.378099330000000 ] - [ 0.194484640000000, 0.263435750000000, 3.895037619090910 ] - # 2 (Dy) - [ 3.905323710000001, 0.074891280000000, 0.075620980000000 ] - [ -0.189865150000000, 4.002343540000000, 0.378099330000000 ] - [ 0.194484640000000, -0.263435750000000, 3.895037619090910 ] - # 3 (Dy) - [ 3.905323710000001, -0.074891280000000, -0.075620980000000 ] - [ 0.189865150000000, 4.002343540000000, 0.378099330000000 ] - [ -0.194484640000000, -0.263435750000000, 3.895037619090910 ] - # 4 (Dy) - [ 3.905323710000001, 0.074891280000000, -0.075620980000000 ] - [ -0.189865150000000, 4.002343540000000, -0.378099330000000 ] - [ -0.194484640000000, 0.263435750000000, 3.895037619090910 ] - # 5 (Dy) - [ 3.905323710000001, -0.074891280000000, -0.075620980000000 ] - [ 0.189865150000000, 4.002343540000000, 0.378099330000000 ] - [ -0.194484640000000, -0.263435750000000, 3.895037619090910 ] - # 6 (Dy) - [ 3.905323710000001, 0.074891280000000, -0.075620980000000 ] - [ -0.189865150000000, 4.002343540000000, -0.378099330000000 ] - [ -0.194484640000000, 0.263435750000000, 3.895037619090910 ] - # 7 (Dy) - [ 3.905323710000001, -0.074891280000000, 0.075620980000000 ] - [ 0.189865150000000, 4.002343540000000, -0.378099330000000 ] - [ 0.194484640000000, 0.263435750000000, 3.895037619090910 ] - # 8 (Dy) - [ 3.905323710000001, 0.074891280000000, 0.075620980000000 ] - [ -0.189865150000000, 4.002343540000000, 0.378099330000000 ] - [ 0.194484640000000, -0.263435750000000, 3.895037619090910 ] - # 9 (Ge) - [ 3.232777090000000, 0.000000000000000, -0.386805610000000 ] - [ 0.000000000000000, 3.230941490000001, 0.000000000000000 ] - [ -0.207097070000000, 0.000000000000000, 3.233957649090910 ] - # 10 (Ge) - [ 3.270356010000000, 0.000000000000000, 0.076108640000000 ] - [ 0.000000000000000, 3.301285140000001, 0.000000000000000 ] - [ 0.299926920000000, 0.000000000000000, 3.548460149090909 ] - # 11 (Ge) - [ 3.270356010000000, 0.000000000000000, -0.076108640000000 ] - [ 0.000000000000000, 3.301285140000001, 0.000000000000000 ] - [ -0.299926920000000, 0.000000000000000, 3.548460149090909 ] - # 12 (Ge) - [ 3.232777090000000, 0.000000000000000, 0.386805610000000 ] - [ 0.000000000000000, 3.230941490000001, 0.000000000000000 ] - [ 0.207097070000000, 0.000000000000000, 3.233957649090910 ] - # 13 (Ge) - [ 3.232777090000000, 0.000000000000000, 0.386805610000000 ] - [ 0.000000000000000, 3.230941490000001, 0.000000000000000 ] - [ 0.207097070000000, 0.000000000000000, 3.233957649090910 ] - # 14 (Ge) - [ 3.270356010000000, 0.000000000000000, -0.076108640000000 ] - [ 0.000000000000000, 3.301285140000001, 0.000000000000000 ] - [ -0.299926920000000, 0.000000000000000, 3.548460149090909 ] - # 15 (Ge) - [ 3.270356010000000, 0.000000000000000, 0.076108640000000 ] - [ 0.000000000000000, 3.301285140000001, 0.000000000000000 ] - [ 0.299926920000000, 0.000000000000000, 3.548460149090909 ] - # 16 (Ge) - [ 3.232777090000000, 0.000000000000000, -0.386805610000000 ] - [ 0.000000000000000, 3.230941490000001, 0.000000000000000 ] - [ -0.207097070000000, 0.000000000000000, 3.233957649090910 ] - # 17 (O) - [ -1.960706510000000, -0.237343940000000, -0.358999200000000 ] - [ 0.048855240000000, -1.969227149999999, -0.697807180000000 ] - [ -0.185523000000000, -0.537676400000000, -2.122944140909091 ] - # 18 (O) - [ -1.960706510000000, 0.237343940000000, -0.358999200000000 ] - [ -0.048855240000000, -1.969227149999999, 0.697807180000000 ] - [ -0.185523000000000, 0.537676400000000, -2.122944140909091 ] - # 19 (O) - [ -2.816704659999999, 0.000000000000000, -0.433035700000000 ] - [ 0.000000000000000, -1.773708049999999, 0.000000000000000 ] - [ -0.583759370000000, 0.000000000000000, -1.853356830909090 ] - # 20 (O) - [ -1.525834340000000, 0.000000000000000, 0.752485610000000 ] - [ 0.000000000000000, -2.446724799999999, 0.000000000000000 ] - [ 0.537545480000000, 0.000000000000000, -2.234610850909090 ] - # 21 (O) - [ -1.276173700000000, 0.000000000000000, 0.392577620000000 ] - [ 0.000000000000000, -2.492778040000000, 0.000000000000000 ] - [ 0.457615090000000, 0.000000000000000, -2.574568750909091 ] - # 22 (O) - [ -2.386827400000000, -0.490102700000000, -0.500678670000000 ] - [ -0.477679290000000, -1.942624259999999, 0.267875500000000 ] - [ -0.628195170000000, 0.179097420000000, -1.832034160909090 ] - # 23 (O) - [ -2.386827400000000, 0.490102700000000, -0.500678670000000 ] - [ 0.477679290000000, -1.942624259999999, -0.267875500000000 ] - [ -0.628195170000000, -0.179097420000000, -1.832034160909090 ] - # 24 (O) - [ -2.386827400000000, -0.490102700000000, 0.500678670000000 ] - [ -0.477679290000000, -1.942624259999999, -0.267875500000000 ] - [ 0.628195170000000, -0.179097420000000, -1.832034160909090 ] - # 25 (O) - [ -2.386827400000000, 0.490102700000000, 0.500678670000000 ] - [ 0.477679290000000, -1.942624259999999, 0.267875500000000 ] - [ 0.628195170000000, 0.179097420000000, -1.832034160909090 ] - # 26 (O) - [ -1.276173700000000, 0.000000000000000, -0.392577620000000 ] - [ 0.000000000000000, -2.492778040000000, 0.000000000000000 ] - [ -0.457615090000000, 0.000000000000000, -2.574568750909091 ] - # 27 (O) - [ -1.525834340000000, 0.000000000000000, -0.752485610000000 ] - [ 0.000000000000000, -2.446724799999999, 0.000000000000000 ] - [ -0.537545480000000, 0.000000000000000, -2.234610850909090 ] - # 28 (O) - [ -2.816704659999999, 0.000000000000000, 0.433035700000000 ] - [ 0.000000000000000, -1.773708049999999, 0.000000000000000 ] - [ 0.583759370000000, 0.000000000000000, -1.853356830909090 ] - # 29 (O) - [ -1.960706510000000, -0.237343940000000, 0.358999200000000 ] - [ 0.048855240000000, -1.969227149999999, 0.697807180000000 ] - [ 0.185523000000000, 0.537676400000000, -2.122944140909091 ] - # 30 (O) - [ -1.960706510000000, 0.237343940000000, 0.358999200000000 ] - [ -0.048855240000000, -1.969227149999999, -0.697807180000000 ] - [ 0.185523000000000, -0.537676400000000, -2.122944140909091 ] - # 31 (O) - [ -1.960706510000000, -0.237343940000000, 0.358999200000000 ] - [ 0.048855240000000, -1.969227149999999, 0.697807180000000 ] - [ 0.185523000000000, 0.537676400000000, -2.122944140909091 ] - # 32 (O) - [ -1.960706510000000, 0.237343940000000, 0.358999200000000 ] - [ -0.048855240000000, -1.969227149999999, -0.697807180000000 ] - [ 0.185523000000000, -0.537676400000000, -2.122944140909091 ] - # 33 (O) - [ -2.816704659999999, 0.000000000000000, 0.433035700000000 ] - [ 0.000000000000000, -1.773708049999999, 0.000000000000000 ] - [ 0.583759370000000, 0.000000000000000, -1.853356830909090 ] - # 34 (O) - [ -1.525834340000000, 0.000000000000000, -0.752485610000000 ] - [ 0.000000000000000, -2.446724799999999, 0.000000000000000 ] - [ -0.537545480000000, 0.000000000000000, -2.234610850909090 ] - # 35 (O) - [ -1.276173700000000, 0.000000000000000, -0.392577620000000 ] - [ 0.000000000000000, -2.492778040000000, 0.000000000000000 ] - [ -0.457615090000000, 0.000000000000000, -2.574568750909091 ] - # 36 (O) - [ -2.386827400000000, -0.490102700000000, 0.500678670000000 ] - [ -0.477679290000000, -1.942624259999999, -0.267875500000000 ] - [ 0.628195170000000, -0.179097420000000, -1.832034160909090 ] - # 37 (O) - [ -2.386827400000000, 0.490102700000000, 0.500678670000000 ] - [ 0.477679290000000, -1.942624259999999, 0.267875500000000 ] - [ 0.628195170000000, 0.179097420000000, -1.832034160909090 ] - # 38 (O) - [ -2.386827400000000, -0.490102700000000, -0.500678670000000 ] - [ -0.477679290000000, -1.942624259999999, 0.267875500000000 ] - [ -0.628195170000000, 0.179097420000000, -1.832034160909090 ] - # 39 (O) - [ -2.386827400000000, 0.490102700000000, -0.500678670000000 ] - [ 0.477679290000000, -1.942624259999999, -0.267875500000000 ] - [ -0.628195170000000, -0.179097420000000, -1.832034160909090 ] - # 40 (O) - [ -1.276173700000000, 0.000000000000000, 0.392577620000000 ] - [ 0.000000000000000, -2.492778040000000, 0.000000000000000 ] - [ 0.457615090000000, 0.000000000000000, -2.574568750909091 ] - # 41 (O) - [ -1.525834340000000, 0.000000000000000, 0.752485610000000 ] - [ 0.000000000000000, -2.446724799999999, 0.000000000000000 ] - [ 0.537545480000000, 0.000000000000000, -2.234610850909090 ] - # 42 (O) - [ -2.816704659999999, 0.000000000000000, -0.433035700000000 ] - [ 0.000000000000000, -1.773708049999999, 0.000000000000000 ] - [ -0.583759370000000, 0.000000000000000, -1.853356830909090 ] - # 43 (O) - [ -1.960706510000000, -0.237343940000000, -0.358999200000000 ] - [ 0.048855240000000, -1.969227149999999, -0.697807180000000 ] - [ -0.185523000000000, -0.537676400000000, -2.122944140909091 ] - # 44 (O) - [ -1.960706510000000, 0.237343940000000, -0.358999200000000 ] - [ -0.048855240000000, -1.969227149999999, 0.697807180000000 ] - [ -0.185523000000000, 0.537676400000000, -2.122944140909091 ] dielectric_constant: - [ 3.655783610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.764039110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.795583430000000 ] 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: - [ 0.0100000000000000, 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: 2 pair_distance: 5.22240700 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: 3 pair_distance: 3.84015287 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: 4 pair_distance: 6.48230738 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: 5 pair_distance: 4.33389735 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 ] - atom: 6 pair_distance: 4.33389735 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 7 pair_distance: 5.96357171 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 8 pair_distance: 5.96357171 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: 9 pair_distance: 6.90652949 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 10 pair_distance: 8.08935841 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 11 pair_distance: 7.90233660 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 12 pair_distance: 8.95457948 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 13 pair_distance: 3.80718726 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 14 pair_distance: 4.90210565 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 15 pair_distance: 5.59251250 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 16 pair_distance: 6.38843964 displacements: - 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atom: 68 pair_distance: 8.49455695 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16009, 16010, 16011, 16012 ] - atom: 69 pair_distance: 7.14553109 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16013, 16014, 16015, 16016 ] - atom: 70 pair_distance: 7.54632538 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16017, 16018, 16019, 16020 ] - 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atom: 75 pair_distance: 6.41418613 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: [ 16033, 16034, 16035, 16036, 16037, 16038 ] - atom: 76 pair_distance: 6.67149920 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: [ 16039, 16040, 16041, 16042, 16043, 16044 ] - atom: 79 pair_distance: 5.92290008 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16045, 16046, 16047, 16048 ] - atom: 80 pair_distance: 7.51437742 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16049, 16050, 16051, 16052 ] - atom: 81 pair_distance: 3.89774511 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16053, 16054, 16055, 16056 ] - atom: 82 pair_distance: 5.23406952 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16057, 16058, 16059, 16060 ] - atom: 83 pair_distance: 5.55633935 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16061, 16062, 16063, 16064 ] - atom: 84 pair_distance: 6.18687150 displacements: - [ 0.0085762930079318, 0.0051426839531610, 0.0000000000000000 ] - [ -0.0085762930079318, -0.0051426839531610, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16065, 16066, 16067, 16068 ] - atom: 85 pair_distance: 3.44970124 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: [ 16069, 16070, 16071, 16072, 16073, 16074 ] - atom: 86 pair_distance: 5.01702822 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: [ 16075, 16076, 16077, 16078, 16079, 16080 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_id: 39 paired_with: - 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atom: 3 pair_distance: 2.26719017 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: [ 16093, 16094, 16095, 16096, 16097, 16098 ] - atom: 4 pair_distance: 4.53879886 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: [ 16099, 16100, 16101, 16102, 16103, 16104 ] - atom: 5 pair_distance: 4.01918821 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: [ 16105, 16106, 16107, 16108, 16109, 16110 ] - atom: 6 pair_distance: 5.28837072 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: [ 16111, 16112, 16113, 16114, 16115, 16116 ] - atom: 7 pair_distance: 4.01918821 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: [ 16117, 16118, 16119, 16120, 16121, 16122 ] - atom: 8 pair_distance: 5.28837072 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: [ 16123, 16124, 16125, 16126, 16127, 16128 ] - atom: 9 pair_distance: 7.01348264 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: [ 16129, 16130, 16131, 16132, 16133, 16134 ] - atom: 10 pair_distance: 7.42384790 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: [ 16135, 16136, 16137, 16138, 16139, 16140 ] - atom: 11 pair_distance: 7.01348264 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: [ 16141, 16142, 16143, 16144, 16145, 16146 ] - atom: 12 pair_distance: 7.42384790 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: [ 16147, 16148, 16149, 16150, 16151, 16152 ] - atom: 13 pair_distance: 4.43255669 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: [ 16153, 16154, 16155, 16156, 16157, 16158 ] - atom: 14 pair_distance: 6.40285208 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: [ 16159, 16160, 16161, 16162, 16163, 16164 ] - atom: 15 pair_distance: 4.43255669 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: [ 16165, 16166, 16167, 16168, 16169, 16170 ] - atom: 16 pair_distance: 6.40285208 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: [ 16171, 16172, 16173, 16174, 16175, 16176 ] - atom: 17 pair_distance: 4.64941315 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: [ 16177, 16178, 16179, 16180, 16181, 16182 ] - atom: 18 pair_distance: 5.61523919 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: [ 16183, 16184, 16185, 16186, 16187, 16188 ] - atom: 19 pair_distance: 1.73041673 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: [ 16189, 16190, 16191, 16192, 16193, 16194 ] - atom: 20 pair_distance: 3.57913300 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: [ 16195, 16196, 16197, 16198, 16199, 16200 ] - atom: 21 pair_distance: 4.73555177 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: [ 16201, 16202, 16203, 16204, 16205, 16206 ] - atom: 22 pair_distance: 6.31530953 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: [ 16207, 16208, 16209, 16210, 16211, 16212 ] - atom: 23 pair_distance: 4.13931167 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: [ 16213, 16214, 16215, 16216, 16217, 16218 ] - atom: 24 pair_distance: 5.87312247 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: [ 16219, 16220, 16221, 16222, 16223, 16224 ] - atom: 25 pair_distance: 6.81852476 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: [ 16225, 16226, 16227, 16228, 16229, 16230 ] - atom: 26 pair_distance: 8.35106930 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: [ 16231, 16232, 16233, 16234, 16235, 16236 ] - atom: 27 pair_distance: 6.40897124 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: [ 16237, 16238, 16239, 16240, 16241, 16242 ] - atom: 28 pair_distance: 8.02626989 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: [ 16243, 16244, 16245, 16246, 16247, 16248 ] - atom: 29 pair_distance: 6.61449755 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: [ 16249, 16250, 16251, 16252, 16253, 16254 ] - atom: 30 pair_distance: 6.90499940 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: [ 16255, 16256, 16257, 16258, 16259, 16260 ] - atom: 31 pair_distance: 3.59014252 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: [ 16261, 16262, 16263, 16264, 16265, 16266 ] - atom: 32 pair_distance: 4.11273383 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: [ 16267, 16268, 16269, 16270, 16271, 16272 ] - atom: 33 pair_distance: 3.06875857 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: [ 16273, 16274, 16275, 16276, 16277, 16278 ] - atom: 34 pair_distance: 5.34563605 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: [ 16279, 16280, 16281, 16282, 16283, 16284 ] - atom: 35 pair_distance: 3.06875857 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: [ 16285, 16286, 16287, 16288, 16289, 16290 ] - atom: 36 pair_distance: 5.34563605 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: [ 16291, 16292, 16293, 16294, 16295, 16296 ] - 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