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| 619 1 23.850000000000001 30.293568624379663 0.000000000000000 | |
| 620 2 25.440000000000001 31.211555552391168 1.595000000000000 | |
| 621 2 25.440000000000001 31.211555552391168 -1.595000000000000 | |
| 622 1 22.260000000000002 33.047529408414178 0.000000000000000 | |
| 623 2 23.850000000000001 33.965516336425679 1.595000000000000 | |
| 624 2 23.850000000000001 33.965516336425679 -1.595000000000000 | |
| 625 1 20.670000000000002 35.801490192448696 0.000000000000000 | |
| 626 2 22.260000000000002 36.719477120460198 1.595000000000000 | |
| 627 2 22.260000000000002 36.719477120460198 -1.595000000000000 | |
| 628 1 19.080000000000002 38.555450976483208 0.000000000000000 | |
| 629 2 20.670000000000002 39.473437904494716 1.595000000000000 | |
| 630 2 20.670000000000002 39.473437904494716 -1.595000000000000 | |
| 631 1 44.520000000000003 0.000000000000000 0.000000000000000 | |
| 632 2 46.110000000000007 0.917986928011505 1.595000000000000 | |
| 633 2 46.110000000000007 0.917986928011505 -1.595000000000000 | |
| 634 1 42.930000000000000 2.753960784034515 0.000000000000000 | |
| 635 2 44.520000000000003 3.671947712046020 1.595000000000000 | |
| 636 2 44.520000000000003 3.671947712046020 -1.595000000000000 | |
| 637 1 41.340000000000003 5.507921568069030 0.000000000000000 | |
| 638 2 42.930000000000007 6.425908496080535 1.595000000000000 | |
| 639 2 42.930000000000007 6.425908496080535 -1.595000000000000 | |
| 640 1 39.750000000000000 8.261882352103544 0.000000000000000 | |
| 641 2 41.340000000000003 9.179869280115049 1.595000000000000 | |
| 642 2 41.340000000000003 9.179869280115049 -1.595000000000000 | |
| 643 1 38.160000000000004 11.015843136138059 0.000000000000000 | |
| 644 2 39.750000000000007 11.933830064149564 1.595000000000000 | |
| 645 2 39.750000000000007 11.933830064149564 -1.595000000000000 | |
| 646 1 36.570000000000000 13.769803920172574 0.000000000000000 | |
| 647 2 38.160000000000004 14.687790848184079 1.595000000000000 | |
| 648 2 38.160000000000004 14.687790848184079 -1.595000000000000 | |
| 649 1 34.980000000000004 16.523764704207089 0.000000000000000 | |
| 650 2 36.570000000000007 17.441751632218594 1.595000000000000 | |
| 651 2 36.570000000000007 17.441751632218594 -1.595000000000000 | |
| 652 1 33.390000000000001 19.277725488241604 0.000000000000000 | |
| 653 2 34.980000000000004 20.195712416253109 1.595000000000000 | |
| 654 2 34.980000000000004 20.195712416253109 -1.595000000000000 | |
| 655 1 31.800000000000004 22.031686272276119 0.000000000000000 | |
| 656 2 33.390000000000008 22.949673200287624 1.595000000000000 | |
| 657 2 33.390000000000008 22.949673200287624 -1.595000000000000 | |
| 658 1 30.210000000000001 24.785647056310633 0.000000000000000 | |
| 659 2 31.800000000000001 25.703633984322138 1.595000000000000 | |
| 660 2 31.800000000000001 25.703633984322138 -1.595000000000000 | |
| 661 1 28.620000000000005 27.539607840345148 0.000000000000000 | |
| 662 2 30.210000000000004 28.457594768356653 1.595000000000000 | |
| 663 2 30.210000000000004 28.457594768356653 -1.595000000000000 | |
| 664 1 27.030000000000001 30.293568624379663 0.000000000000000 | |
| 665 2 28.620000000000001 31.211555552391168 1.595000000000000 | |
| 666 2 28.620000000000001 31.211555552391168 -1.595000000000000 | |
| 667 1 25.440000000000001 33.047529408414178 0.000000000000000 | |
| 668 2 27.030000000000001 33.965516336425679 1.595000000000000 | |
| 669 2 27.030000000000001 33.965516336425679 -1.595000000000000 | |
| 670 1 23.850000000000001 35.801490192448696 0.000000000000000 | |
| 671 2 25.440000000000001 36.719477120460198 1.595000000000000 | |
| 672 2 25.440000000000001 36.719477120460198 -1.595000000000000 | |
| 673 1 22.260000000000002 38.555450976483208 0.000000000000000 | |
| 674 2 23.850000000000001 39.473437904494716 1.595000000000000 | |
| 675 2 23.850000000000001 39.473437904494716 -1.595000000000000 | |
| 0.000000000000000 0.000000000000000 0.000000000000000 | |
| 47.700000000000003 0.000000000000000 0.000000000000000 | |
| -23.850000000000001 41.309411760517719 0.000000000000000 | |
| 0.000000000000000 0.000000000000000 50.000000000000000 | |
| } | |
| Hamiltonian = xtb { | |
| method = "GFN1-xTB" | |
| SccTolerance = 1.0e-7 | |
| KPointsAndWeights = { | |
| 0 0 0 1.0 | |
| } | |
| } | |
| ParserOptions { ParserVersion = 9 } |
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