sid int64 0 10.4M | source_alex_id int64 1,000k 11.7M | formula stringlengths 1 21 | natoms int64 1 236 | energy_total_eV float64 -15,761.64 -0 | energy_linref_eV float64 -15,686.61 569 |
|---|---|---|---|---|---|
10,447,700 | 4,453,965 | Pt4Ta4 | 8 | -72.306289 | 1.011513 |
10,447,701 | 4,453,965 | Pt4Ta4 | 8 | -72.306289 | 1.011513 |
10,447,702 | 4,459,030 | P6Ta6 | 12 | -107.503157 | -0.458361 |
10,447,703 | 4,459,030 | P6Ta6 | 12 | -107.503157 | -0.458361 |
10,447,704 | 4,444,571 | Au8Fe8 | 16 | -91.038827 | -2.408598 |
10,447,705 | 4,444,571 | Au8Fe8 | 16 | -91.037884 | -2.407655 |
10,447,706 | 4,444,017 | Fe8W8 | 16 | -161.845852 | -6.233457 |
10,447,707 | 4,444,017 | Fe8W8 | 16 | -161.639088 | -6.026693 |
10,447,708 | 4,444,017 | Fe8W8 | 16 | -161.158328 | -5.545933 |
10,447,709 | 4,452,072 | Pt8W8 | 16 | -143.562644 | 2.538524 |
10,447,710 | 4,452,072 | Pt8W8 | 16 | -143.448528 | 2.652641 |
10,447,711 | 4,466,515 | I6W6 | 12 | -75.731836 | 8.297753 |
10,447,712 | 4,466,515 | I6W6 | 12 | -75.731743 | 8.297846 |
10,447,713 | 4,448,868 | C6W6 | 12 | -127.259485 | -8.094374 |
10,447,714 | 4,448,868 | C6W6 | 12 | -127.259485 | -8.094374 |
10,447,715 | 4,452,114 | W12 | 12 | -145.76435 | -5.845629 |
10,447,716 | 4,452,114 | W12 | 12 | -145.76435 | -5.845629 |
10,447,717 | 4,458,669 | Au6Pt6 | 12 | -54.595001 | 4.744251 |
10,447,718 | 4,458,669 | Au6Pt6 | 12 | -54.594998 | 4.744254 |
10,447,719 | 4,454,498 | Sn8W8 | 16 | -116.494357 | 9.466786 |
10,447,720 | 4,454,498 | Sn8W8 | 16 | -116.489531 | 9.471613 |
10,447,721 | 4,454,643 | Pt6Sn6 | 12 | -60.922822 | 3.205191 |
10,447,722 | 4,454,643 | Pt6Sn6 | 12 | -60.919503 | 3.20851 |
10,447,723 | 4,449,361 | C8Fe8 | 16 | -134.459375 | -6.51846 |
10,447,724 | 4,449,361 | C8Fe8 | 16 | -134.459405 | -6.51849 |
10,447,725 | 4,455,745 | Hf4Se4 | 8 | -59.964497 | -0.160572 |
10,447,726 | 4,455,745 | Hf4Se4 | 8 | -59.964497 | -0.160572 |
10,447,727 | 4,469,708 | Al6Zn6 | 12 | -29.539183 | 3.070887 |
10,447,728 | 4,469,708 | Al6Zn6 | 12 | -29.539314 | 3.070756 |
10,447,729 | 4,459,482 | Ge8P8 | 16 | -78.453175 | 10.918539 |
10,447,730 | 4,459,482 | Ge8P8 | 16 | -78.453175 | 10.91854 |
10,447,731 | 4,443,908 | Cs4Ga4 | 8 | -13.589634 | 5.16838 |
10,447,732 | 4,443,908 | Cs4Ga4 | 8 | -13.573192 | 5.184822 |
10,447,733 | 4,452,688 | Cs8V8 | 16 | -60.690321 | 21.089504 |
10,447,734 | 4,452,688 | Cs8V8 | 16 | -60.692136 | 21.087689 |
10,447,735 | 4,464,972 | In2Li2 | 4 | -9.62947 | 0.519654 |
10,447,736 | 4,464,972 | In2Li2 | 4 | -9.627279 | 0.521845 |
10,447,737 | 4,448,330 | Ca4Sb4 | 8 | -30.075402 | -1.780724 |
10,447,738 | 4,448,330 | Ca4Sb4 | 8 | -30.075402 | -1.780724 |
10,447,739 | 4,450,689 | Ni2O6Zn6 | 14 | -51.490706 | 13.248804 |
10,447,740 | 4,450,689 | Ni2O6Zn6 | 14 | -51.489934 | 13.249577 |
10,447,741 | 4,458,945 | Pb12 | 12 | -39.821932 | 2.790144 |
10,447,742 | 4,458,945 | Pb12 | 12 | -39.821932 | 2.790144 |
10,447,743 | 4,448,512 | Ca4I4 | 8 | -20.366015 | -0.216699 |
10,447,744 | 4,448,512 | Ca4I4 | 8 | -20.363817 | -0.214501 |
10,447,745 | 4,461,732 | NaPb | 2 | -5.308572 | -0.096415 |
10,447,746 | 4,461,732 | NaPb | 2 | -5.307924 | -0.095766 |
10,447,747 | 4,448,137 | Ca6Zr6 | 12 | -34.725985 | 34.405082 |
10,447,748 | 4,448,137 | Ca6Zr6 | 12 | -34.725988 | 34.40508 |
10,447,749 | 4,461,568 | Na8Tc8 | 16 | -77.187164 | 14.217031 |
10,447,750 | 4,461,568 | Na8Tc8 | 16 | -76.987011 | 14.417185 |
10,447,751 | 4,456,770 | S6Zr6 | 12 | -85.880022 | -0.141789 |
10,447,752 | 4,456,770 | S6Zr6 | 12 | -85.879996 | -0.141763 |
10,447,753 | 4,446,698 | Co4Sn4 | 8 | -41.829704 | 1.434053 |
10,447,754 | 4,446,698 | Co4Sn4 | 8 | -41.829704 | 1.434053 |
10,447,755 | 4,455,014 | Rb8Si8 | 16 | -50.222907 | 8.843404 |
10,447,756 | 4,455,014 | Rb8Si8 | 16 | -50.222907 | 8.843404 |
10,447,757 | 4,461,597 | Na6Sb6 | 12 | -34.446055 | 1.809125 |
10,447,758 | 4,461,597 | Na6Sb6 | 12 | -34.446055 | 1.809125 |
10,447,759 | 4,447,082 | Au8Co8 | 16 | -80.44155 | -0.299051 |
10,447,760 | 4,447,082 | Au8Co8 | 16 | -80.441695 | -0.299196 |
10,447,761 | 4,455,203 | Ir6Si6 | 12 | -87.81528 | 1.949908 |
10,447,762 | 4,455,203 | Ir6Si6 | 12 | -87.81528 | 1.949908 |
10,447,763 | 4,462,483 | N2Os2 | 4 | -37.238538 | 1.946209 |
10,447,764 | 4,462,483 | N2Os2 | 4 | -37.238538 | 1.946209 |
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