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 |
|---|---|---|---|---|---|
10,447,600 | 4,459,998 | O4S4 | 8 | -28.458747 | 23.771903 |
10,447,601 | 4,459,998 | O4S4 | 8 | -28.459335 | 23.771316 |
10,447,602 | 4,448,340 | Ca8Sc8 | 16 | -49.147258 | 24.746514 |
10,447,603 | 4,448,340 | Ca8Sc8 | 16 | -49.146688 | 24.747084 |
10,447,604 | 4,448,660 | Ca4Cr4 | 8 | -38.023097 | 8.125409 |
10,447,605 | 4,448,660 | Ca4Cr4 | 8 | -38.023096 | 8.12541 |
10,447,606 | 4,449,023 | C4Rb4 | 8 | -37.832909 | 0.522089 |
10,447,607 | 4,449,023 | C4Rb4 | 8 | -37.837307 | 0.517692 |
10,447,608 | 4,468,247 | Au8Pb8 | 16 | -56.121758 | -1.416726 |
10,447,609 | 4,468,247 | Au8Pb8 | 16 | -56.121758 | -1.416726 |
10,447,610 | 4,449,214 | C6K6 | 12 | -33.34784 | 24.520436 |
10,447,611 | 4,449,214 | C6K6 | 12 | -33.34784 | 24.520436 |
10,447,612 | 4,461,692 | Na16Ni16 | 32 | -97.112583 | 20.414142 |
10,447,613 | 4,461,692 | Na16Ni16 | 32 | -97.113529 | 20.413196 |
10,447,614 | 4,462,877 | Au8N8 | 16 | -66.464268 | 32.901406 |
10,447,615 | 4,462,877 | Au8N8 | 16 | -66.463375 | 32.9023 |
10,447,616 | 4,447,088 | Au6Co6 | 12 | -59.312073 | 0.794801 |
10,447,617 | 4,447,088 | Au6Co6 | 12 | -59.312074 | 0.7948 |
10,447,618 | 4,457,500 | Re8Ru8 | 16 | -164.139163 | 0.778803 |
10,447,619 | 4,457,500 | Re8Ru8 | 16 | -163.966603 | 0.951363 |
10,447,620 | 4,457,679 | Bi16Ru16 | 32 | -191.913156 | 17.890916 |
10,447,621 | 4,457,679 | Bi16Ru16 | 32 | -191.909688 | 17.894384 |
10,447,622 | 4,449,674 | Br4Sn4 | 8 | -21.684372 | 6.061264 |
10,447,623 | 4,449,674 | Br4Sn4 | 8 | -21.683661 | 6.061975 |
10,447,624 | 4,454,504 | Sn6W6 | 12 | -93.668979 | 0.801878 |
10,447,625 | 4,454,504 | Sn6W6 | 12 | -93.668979 | 0.801879 |
10,447,626 | 4,444,418 | Fe16 | 16 | -124.087722 | 0.578773 |
10,447,627 | 4,444,418 | Fe16 | 16 | -124.086985 | 0.57951 |
10,447,628 | 4,444,417 | Fe12 | 12 | -88.930949 | 4.568923 |
10,447,629 | 4,444,417 | Fe12 | 12 | -88.931568 | 4.568303 |
10,447,630 | 6,176,885 | C2B2Mg2 | 6 | -34.70031 | -0.843238 |
10,447,631 | 6,176,885 | C2B2Mg2 | 6 | -34.61543 | -0.758358 |
10,447,632 | 6,176,938 | C6B10Li8 | 24 | -137.83442 | -0.061138 |
10,447,633 | 6,176,938 | C6B10Li8 | 24 | -137.594863 | 0.178419 |
10,447,634 | 4,448,205 | Ca8V8 | 16 | -80.833314 | 11.358345 |
10,447,635 | 4,448,205 | Ca8V8 | 16 | -80.833571 | 11.358088 |
10,447,636 | 4,448,566 | Ca6Fe6 | 12 | -58.329863 | 4.573818 |
10,447,637 | 4,448,566 | Ca6Fe6 | 12 | -58.329863 | 4.573818 |
10,447,638 | 4,443,443 | Au6Ge6 | 12 | -46.65467 | 3.412242 |
10,447,639 | 4,443,443 | Au6Ge6 | 12 | -46.65467 | 3.412242 |
10,447,640 | 4,446,756 | Co6Te6 | 12 | -58.055905 | 5.865172 |
10,447,641 | 4,446,756 | Co6Te6 | 12 | -58.055844 | 5.865232 |
10,447,642 | 4,466,698 | Cs8I8 | 16 | -42.227545 | -12.340747 |
10,447,643 | 4,466,698 | Cs8I8 | 16 | -42.227545 | -12.340747 |
10,447,644 | 4,450,615 | Be4Cs4 | 8 | -7.572082 | 13.248699 |
10,447,645 | 4,450,615 | Be4Cs4 | 8 | -7.572082 | 13.248699 |
10,447,646 | 4,465,956 | Cs8K8 | 16 | -12.198064 | 10.478462 |
10,447,647 | 4,465,956 | Cs8K8 | 16 | -12.19859 | 10.477936 |
10,447,648 | 4,452,690 | Cs8V8 | 16 | -66.143826 | 15.635999 |
10,447,649 | 4,452,690 | Cs8V8 | 16 | -66.143836 | 15.635989 |
10,447,650 | 4,451,089 | Cs6Zr6 | 12 | -44.880932 | 16.441261 |
10,447,651 | 4,451,089 | Cs6Zr6 | 12 | -44.848797 | 16.473395 |
10,447,652 | 4,451,958 | Cs8Y8 | 16 | -51.729923 | 10.591352 |
10,447,653 | 4,451,958 | Cs8Y8 | 16 | -51.729433 | 10.591841 |
10,447,654 | 4,459,552 | Ba8P8 | 16 | -62.725774 | 7.310658 |
10,447,655 | 4,459,552 | Ba8P8 | 16 | -62.725774 | 7.310658 |
10,447,656 | 4,467,365 | Ba12 | 12 | -21.236833 | 10.448596 |
10,447,657 | 4,467,365 | Ba12 | 12 | -21.236832 | 10.448596 |
10,447,658 | 4,448,308 | Ca6Rh6 | 12 | -57.741414 | 4.737666 |
10,447,659 | 4,448,308 | Ca6Rh6 | 12 | -57.741644 | 4.737437 |
10,447,660 | 4,448,485 | Ca6Os6 | 12 | -73.390213 | 5.516251 |
10,447,661 | 4,448,485 | Ca6Os6 | 12 | -73.390264 | 5.5162 |
10,447,662 | 4,461,673 | Na8Rh8 | 16 | -59.617023 | 15.439302 |
10,447,663 | 4,461,673 | Na8Rh8 | 16 | -59.625667 | 15.430657 |
10,447,664 | 4,448,501 | Ca8I8 | 16 | -44.9354 | -4.636768 |
10,447,665 | 4,448,501 | Ca8I8 | 16 | -44.935493 | -4.636862 |
10,447,666 | 4,456,108 | Rb6Sc6 | 12 | -36.998875 | 10.594456 |
10,447,667 | 4,456,108 | Rb6Sc6 | 12 | -36.998602 | 10.594729 |
10,447,668 | 4,458,407 | Ir8Rb8 | 16 | -65.138928 | 17.686338 |
10,447,669 | 4,458,407 | Ir8Rb8 | 16 | -65.138928 | 17.686338 |
10,447,670 | 4,458,477 | Hf6Rb6 | 12 | -57.568452 | 11.585833 |
10,447,671 | 4,458,477 | Hf6Rb6 | 12 | -57.568439 | 11.585846 |
10,447,672 | 4,469,453 | Al8Rb8 | 16 | -30.195331 | 14.005882 |
10,447,673 | 4,469,453 | Al8Rb8 | 16 | -30.19533 | 14.005882 |
10,447,674 | 4,469,458 | Al16Rb16 | 32 | -61.523538 | 26.878886 |
10,447,675 | 4,469,458 | Al16Rb16 | 32 | -61.522908 | 26.879516 |
10,447,676 | 4,447,109 | Bi4Co4 | 8 | -39.737019 | 3.012962 |
10,447,677 | 4,447,109 | Bi4Co4 | 8 | -39.737019 | 3.012962 |
10,447,678 | 4,463,861 | Mg8Zn8 | 16 | -15.685013 | 8.597316 |
10,447,679 | 4,463,861 | Mg8Zn8 | 16 | -15.679298 | 8.603031 |
10,447,680 | 4,461,734 | Na2Pb2 | 4 | -10.35709 | 0.067226 |
10,447,681 | 4,461,734 | Na2Pb2 | 4 | -10.35709 | 0.067226 |
10,447,682 | 4,466,203 | Au8Ir8 | 16 | -89.318198 | 8.701719 |
10,447,683 | 4,466,203 | Au8Ir8 | 16 | -89.315927 | 8.70399 |
10,447,684 | 4,462,474 | N8Os8 | 16 | -145.692803 | 11.046182 |
10,447,685 | 4,462,474 | N8Os8 | 16 | -145.692803 | 11.046182 |
10,447,686 | 4,455,618 | Se8 | 8 | -25.387429 | 13.117038 |
10,447,687 | 4,455,618 | Se8 | 8 | -25.387429 | 13.117038 |
10,447,688 | 4,459,139 | P4Ta4 | 8 | -72.446502 | -1.083305 |
10,447,689 | 4,459,139 | P4Ta4 | 8 | -72.446502 | -1.083305 |
10,447,690 | 4,459,845 | O8Ta8 | 16 | -162.044527 | -7.450859 |
10,447,691 | 4,459,845 | O8Ta8 | 16 | -162.044588 | -7.45092 |
10,447,692 | 4,454,074 | Pb2Ta2 | 4 | -25.497212 | 5.058196 |
10,447,693 | 4,454,074 | Pb2Ta2 | 4 | -25.497212 | 5.058196 |
10,447,694 | 4,459,449 | Fe8P8 | 16 | -113.280697 | -2.034636 |
10,447,695 | 4,459,449 | Fe8P8 | 16 | -113.280685 | -2.034624 |
10,447,696 | 4,453,586 | Ba8Te8 | 16 | -66.879583 | -14.37338 |
10,447,697 | 4,453,586 | Ba8Te8 | 16 | -66.879583 | -14.37338 |
10,447,698 | 4,453,951 | Bi8Tc8 | 16 | -101.354235 | 8.415195 |
10,447,699 | 4,453,951 | Bi8Tc8 | 16 | -101.354235 | 8.415195 |
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