# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/eabdebbf-57fd-4868-af06-bfacbda1402a/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 Hg2SeO3 / Ibam (72) / materials id 557637](https://mdr.nims.go.jp/datasets/a9068e17-04cc-47e7-93fc-85caf0b57ed5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 2 ]primitive_cell: lattice: - [ -5.315770605000000, 5.968722140000001, 3.882395260000000 ] # a - 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symbol: O # 87 coordinates: [ 0.136663767474092, 0.785808778555393, 0.087048751067710 ] mass: 15.999400 reduced_to: 63 - symbol: O # 88 coordinates: [ 0.136663767474092, 0.785808778555393, 0.587048751067710 ] mass: 15.999400 reduced_to: 63 - symbol: O # 89 coordinates: [ 0.863336232525909, 0.214191221444607, 0.412951248932290 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.863336232525909, 0.214191221444607, 0.912951248932290 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.965911982047119, 0.327175997892982, 0.250000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 92 coordinates: [ 0.965911982047119, 0.327175997892982, 0.750000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 93 coordinates: [ 0.136663767474092, 0.214191221444607, 0.162951248932289 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.136663767474092, 0.214191221444607, 0.662951248932290 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.136663767474092, 0.785808778555393, 0.412951248932290 ] mass: 15.999400 reduced_to: 71 - symbol: O # 96 coordinates: [ 0.136663767474092, 0.785808778555393, 0.912951248932290 ] mass: 15.999400 reduced_to: 71nac: born_effective_charge: - # 1 (Hg) - [ 1.453934736666666, -0.152434940000000, 0.069191770000000 ] - [ -0.457246250000000, 2.073060089999999, 0.209759210000000 ] - [ -0.213875810000000, -0.210128230000000, 1.258954108333334 ] - # 2 (Hg) - [ 1.453934736666666, 0.152434940000000, 0.069191770000000 ] - [ 0.457246250000000, 2.073060089999999, -0.209759210000000 ] - [ -0.213875810000000, 0.210128230000000, 1.258954108333334 ] - # 3 (Hg) - [ 1.453934736666666, -0.152434940000000, -0.069191770000000 ] - [ -0.457246250000000, 2.073060089999999, -0.209759210000000 ] - [ 0.213875810000000, 0.210128230000000, 1.258954108333334 ] - # 4 (Hg) - [ 1.453934736666666, -0.152434940000000, -0.069191770000000 ] - [ -0.457246250000000, 2.073060089999999, -0.209759210000000 ] - [ 0.213875810000000, 0.210128230000000, 1.258954108333334 ] - # 5 (Hg) - [ 1.453934736666666, 0.152434940000000, -0.069191770000000 ] - [ 0.457246250000000, 2.073060089999999, 0.209759210000000 ] - [ 0.213875810000000, -0.210128230000000, 1.258954108333334 ] - # 6 (Hg) - [ 1.453934736666666, -0.152434940000000, 0.069191770000000 ] - [ -0.457246250000000, 2.073060089999999, 0.209759210000000 ] - [ -0.213875810000000, -0.210128230000000, 1.258954108333334 ] - # 7 (Hg) - [ 1.453934736666666, 0.152434940000000, 0.069191770000000 ] - [ 0.457246250000000, 2.073060089999999, -0.209759210000000 ] - [ -0.213875810000000, 0.210128230000000, 1.258954108333334 ] - # 8 (Hg) - [ 1.453934736666666, 0.152434940000000, -0.069191770000000 ] - [ 0.457246250000000, 2.073060089999999, 0.209759210000000 ] - [ 0.213875810000000, -0.210128230000000, 1.258954108333334 ] - # 9 (Se) - [ 2.546948856666666, 0.746256760000000, 0.000000000000000 ] - [ 0.641920520000000, 1.442552880000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.864610578333333 ] - # 10 (Se) - [ 2.546948856666666, -0.746256760000000, 0.000000000000000 ] - [ -0.641920520000000, 1.442552880000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.864610578333333 ] - # 11 (Se) - [ 2.546948856666666, 0.746256760000000, 0.000000000000000 ] - [ 0.641920520000000, 1.442552880000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.864610578333333 ] - # 12 (Se) - [ 2.546948856666666, -0.746256760000000, 0.000000000000000 ] - [ -0.641920520000000, 1.442552880000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.864610578333333 ] - # 13 (O) - [ -1.818122343333333, 0.182018170000000, -0.680630800000000 ] - [ 0.771380920000000, -1.811019089999999, 0.215333850000000 ] - [ -1.311736920000000, -0.667625460000000, -2.290965911666666 ] - # 14 (O) - [ -1.818573643333334, -1.433730650000000, 0.000000000000000 ] - [ -0.603246240000000, -1.966634880000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.800586971666667 ] - # 15 (O) - [ -1.818122343333333, -0.182018170000000, 0.680630800000000 ] - [ -0.771380920000000, -1.811019089999999, 0.215333850000000 ] - [ 1.311736920000000, -0.667625460000000, -2.290965911666666 ] - # 16 (O) - [ -1.818573643333334, 1.433730650000000, 0.000000000000000 ] - [ 0.603246240000000, -1.966634880000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.800586971666667 ] - # 17 (O) - [ -1.818573643333334, -1.433730650000000, 0.000000000000000 ] - [ -0.603246240000000, -1.966634880000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.800586971666667 ] - # 18 (O) - [ -1.818122343333333, 0.182018170000000, -0.680630800000000 ] - [ 0.771380920000000, -1.811019089999999, 0.215333850000000 ] - [ -1.311736920000000, -0.667625460000000, -2.290965911666666 ] - # 19 (O) - [ -1.818122343333333, 0.182018170000000, 0.680630800000000 ] - [ 0.771380920000000, -1.811019089999999, -0.215333850000000 ] - [ 1.311736920000000, 0.667625460000000, -2.290965911666666 ] - # 20 (O) - [ -1.818122343333333, -0.182018170000000, -0.680630800000000 ] - [ -0.771380920000000, -1.811019089999999, -0.215333850000000 ] - [ -1.311736920000000, 0.667625460000000, -2.290965911666666 ] - # 21 (O) - [ -1.818122343333333, -0.182018170000000, -0.680630800000000 ] - [ -0.771380920000000, -1.811019089999999, -0.215333850000000 ] - [ -1.311736920000000, 0.667625460000000, -2.290965911666666 ] - # 22 (O) - [ -1.818573643333334, 1.433730650000000, 0.000000000000000 ] - [ 0.603246240000000, -1.966634880000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.800586971666667 ] - # 23 (O) - [ -1.818122343333333, 0.182018170000000, 0.680630800000000 ] - [ 0.771380920000000, -1.811019089999999, -0.215333850000000 ] - [ 1.311736920000000, 0.667625460000000, -2.290965911666666 ] - # 24 (O) - [ -1.818122343333333, -0.182018170000000, 0.680630800000000 ] - [ -0.771380920000000, -1.811019089999999, 0.215333850000000 ] - [ 1.311736920000000, -0.667625460000000, -2.290965911666666 ] dielectric_constant: - [ 3.968127820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.268832230000000, 0.000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46, 47, 48 ] - atom: 5 pair_distance: 3.97597586 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: 6 pair_distance: 3.78881466 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: 7 pair_distance: 4.37367309 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: 8 pair_distance: 8.91184538 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: 9 pair_distance: 5.25704557 displacements: - 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[ 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: 16 pair_distance: 8.08782683 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: 17 pair_distance: 8.88572192 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 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 20 pair_distance: 10.00764548 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 21 pair_distance: 7.99323579 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 22 pair_distance: 11.07838088 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 23 pair_distance: 5.46021466 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 24 pair_distance: 5.46021466 displacements: - 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[ -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: [ 175, 176, 177, 178, 179, 180 ] - atom: 27 pair_distance: 3.84053493 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 28 pair_distance: 8.57836890 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 77 pair_distance: 4.94976791 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: [ 11553, 11554, 11555, 11556, 11557, 11558 ] - atom: 78 pair_distance: 6.74489183 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: [ 11559, 11560, 11561, 11562, 11563, 11564 ] - 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atom: 85 pair_distance: 6.40501221 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: [ 11601, 11602, 11603, 11604, 11605, 11606 ] - atom: 86 pair_distance: 8.96229825 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: [ 11607, 11608, 11609, 11610, 11611, 11612 ] - 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atom: 89 pair_distance: 4.94976791 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: [ 11625, 11626, 11627, 11628, 11629, 11630 ] - atom: 90 pair_distance: 6.74489183 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: [ 11631, 11632, 11633, 11634, 11635, 11636 ] - atom: 91 pair_distance: 5.62605326 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: [ 11637, 11638, 11639, 11640, 11641, 11642 ] - atom: 92 pair_distance: 9.58876671 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: [ 11643, 11644, 11645, 11646, 11647, 11648 ] - atom: 93 pair_distance: 3.78473448 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: [ 11649, 11650, 11651, 11652, 11653, 11654 ] - atom: 94 pair_distance: 7.32276065 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: [ 11655, 11656, 11657, 11658, 11659, 11660 ] - atom: 95 pair_distance: 6.32461988 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: [ 11661, 11662, 11663, 11664, 11665, 11666 ] - atom: 96 pair_distance: 7.80987708 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: [ 11667, 11668, 11669, 11670, 11671, 11672 ]displacement_pair_info: number_of_singles: 24 number_of_pairs: 11648 duplicated_supercell_ids: # 0 means perfect supercell - 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