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 |
|---|---|---|---|---|---|
2,600 | 3,295,288 | H4Pt8 | 12 | -60.839635 | 4.797421 |
2,601 | 3,295,288 | H4Pt8 | 12 | -60.842168 | 4.794888 |
2,602 | 3,289,655 | H8O6 | 14 | -56.729988 | 14.485148 |
2,603 | 3,289,655 | H8O6 | 14 | -56.58985 | 14.625287 |
2,604 | 3,292,588 | H5O4 | 9 | -43.377392 | 3.031445 |
2,605 | 3,292,588 | H5O4 | 9 | -43.180454 | 3.228384 |
2,606 | 3,292,588 | H5O4 | 9 | -43.074114 | 3.334724 |
2,607 | 3,292,588 | H5O4 | 9 | -42.983174 | 3.425663 |
2,608 | 3,292,588 | H5O4 | 9 | -42.888215 | 3.520623 |
2,609 | 3,292,588 | H5O4 | 9 | -42.784288 | 3.62455 |
2,610 | 3,292,588 | H5O4 | 9 | -42.694129 | 3.714708 |
2,611 | 3,292,588 | H5O4 | 9 | -42.600205 | 3.808633 |
2,612 | 3,292,588 | H5O4 | 9 | -42.505758 | 3.90308 |
2,613 | 3,292,588 | H5O4 | 9 | -42.385487 | 4.023351 |
2,614 | 3,292,588 | H5O4 | 9 | -42.014421 | 4.394416 |
2,615 | 3,292,588 | H5O4 | 9 | -41.921185 | 4.487653 |
2,616 | 3,292,588 | H5O4 | 9 | -41.826848 | 4.58199 |
2,617 | 3,292,588 | H5O4 | 9 | -41.720543 | 4.688295 |
2,618 | 3,292,588 | H5O4 | 9 | -41.623025 | 4.785813 |
2,619 | 3,292,588 | H5O4 | 9 | -41.522917 | 4.885921 |
2,620 | 3,292,588 | H5O4 | 9 | -41.382762 | 5.026076 |
2,621 | 3,292,588 | H5O4 | 9 | -41.20365 | 5.205188 |
2,622 | 3,292,588 | H5O4 | 9 | -41.34876 | 5.060077 |
2,623 | 3,292,588 | H5O4 | 9 | -41.236265 | 5.172572 |
2,624 | 3,292,588 | H5O4 | 9 | -41.121668 | 5.287169 |
2,625 | 3,292,588 | H5O4 | 9 | -41.024325 | 5.384512 |
2,626 | 3,292,588 | H5O4 | 9 | -40.929947 | 5.478891 |
2,627 | 3,292,588 | H5O4 | 9 | -40.836571 | 5.572267 |
2,628 | 3,292,588 | H5O4 | 9 | -40.739152 | 5.669685 |
2,629 | 3,292,588 | H5O4 | 9 | -40.645633 | 5.763204 |
2,630 | 3,292,588 | H5O4 | 9 | -40.527301 | 5.881537 |
2,631 | 3,292,588 | H5O4 | 9 | -40.425077 | 5.983761 |
2,632 | 3,292,588 | H5O4 | 9 | -40.314813 | 6.094025 |
2,633 | 3,292,588 | H5O4 | 9 | -40.216825 | 6.192013 |
2,634 | 3,292,588 | H5O4 | 9 | -40.090544 | 6.318294 |
2,635 | 3,292,588 | H5O4 | 9 | -39.844242 | 6.564596 |
2,636 | 3,292,588 | H5O4 | 9 | -39.71564 | 6.693198 |
2,637 | 3,292,588 | H5O4 | 9 | -39.560305 | 6.848533 |
2,638 | 3,292,588 | H5O4 | 9 | -39.443603 | 6.965235 |
2,639 | 3,292,588 | H5O4 | 9 | -39.350262 | 7.058576 |
2,640 | 3,292,588 | H5O4 | 9 | -39.252518 | 7.15632 |
2,641 | 3,292,588 | H5O4 | 9 | -39.157184 | 7.251654 |
2,642 | 3,292,588 | H5O4 | 9 | -39.066927 | 7.341911 |
2,643 | 3,292,588 | H5O4 | 9 | -38.976313 | 7.432524 |
2,644 | 3,292,588 | H5O4 | 9 | -38.845683 | 7.563154 |
2,645 | 3,292,588 | H5O4 | 9 | -38.656461 | 7.752376 |
2,646 | 3,292,588 | H5O4 | 9 | -38.546814 | 7.862024 |
2,647 | 3,292,588 | H5O4 | 9 | -38.450779 | 7.958058 |
2,648 | 3,292,588 | H5O4 | 9 | -38.332177 | 8.076661 |
2,649 | 3,292,588 | H5O4 | 9 | -38.12984 | 8.278998 |
2,650 | 3,292,588 | H5O4 | 9 | -37.991017 | 8.417821 |
2,651 | 3,292,588 | H5O4 | 9 | -37.815311 | 8.593527 |
2,652 | 3,292,588 | H5O4 | 9 | -37.718253 | 8.690585 |
2,653 | 3,292,588 | H5O4 | 9 | -37.617131 | 8.791706 |
2,654 | 3,292,588 | H5O4 | 9 | -37.510453 | 8.898385 |
2,655 | 3,292,588 | H5O4 | 9 | -37.413229 | 8.995608 |
2,656 | 3,292,588 | H5O4 | 9 | -37.312328 | 9.09651 |
2,657 | 3,292,588 | H5O4 | 9 | -37.221821 | 9.187017 |
2,658 | 3,292,588 | H5O4 | 9 | -37.104738 | 9.3041 |
2,659 | 3,292,588 | H5O4 | 9 | -37.009448 | 9.39939 |
2,660 | 3,292,588 | H5O4 | 9 | -36.798462 | 9.610376 |
2,661 | 3,287,240 | H6O4 | 10 | -44.500413 | 5.112183 |
2,662 | 3,287,240 | H6O4 | 10 | -44.36312 | 5.249477 |
2,663 | 3,287,240 | H6O4 | 10 | -44.244574 | 5.368022 |
2,664 | 3,287,240 | H6O4 | 10 | -44.166017 | 5.44658 |
2,665 | 3,296,972 | H6O2 | 8 | -31.540663 | 2.876912 |
2,666 | 3,296,972 | H6O2 | 8 | -31.424373 | 2.993202 |
2,667 | 3,296,972 | H6O2 | 8 | -31.325189 | 3.092386 |
2,668 | 3,295,910 | H2Se4 | 6 | -19.914574 | 5.745177 |
2,669 | 3,295,910 | H2Se4 | 6 | -19.893238 | 5.766513 |
2,670 | 3,295,194 | H8O4 | 12 | -57.617895 | -1.597781 |
2,671 | 3,295,194 | H8O4 | 12 | -57.591032 | -1.570918 |
2,672 | 3,294,215 | H2La2 | 4 | -17.627199 | -0.920373 |
2,673 | 3,294,215 | H2La2 | 4 | -17.623112 | -0.916285 |
2,674 | 3,295,358 | H2B | 3 | -11.830708 | 1.566747 |
2,675 | 3,295,358 | H2B | 3 | -11.807683 | 1.589773 |
2,676 | 3,288,339 | H5B2 | 7 | -24.828984 | 5.169685 |
2,677 | 3,288,339 | H5B2 | 7 | -24.816407 | 5.182263 |
2,678 | 3,292,841 | H5Hf6 | 11 | -78.985338 | -2.139005 |
2,679 | 3,292,841 | H5Hf6 | 11 | -78.985168 | -2.138835 |
2,680 | 3,296,286 | H6B2 | 8 | -33.874631 | -0.672203 |
2,681 | 3,296,286 | H6B2 | 8 | -33.790623 | -0.588194 |
2,682 | 3,296,286 | H6B2 | 8 | -33.760448 | -0.55802 |
2,683 | 3,290,828 | H10Hf6 | 16 | -97.152225 | -4.287098 |
2,684 | 3,290,828 | H10Hf6 | 16 | -97.126333 | -4.261207 |
2,685 | 3,292,842 | H6Hf5 | 11 | -71.434415 | -1.522247 |
2,686 | 3,292,842 | H6Hf5 | 11 | -71.420292 | -1.508124 |
2,687 | 3,292,532 | H4Hf5 | 9 | -61.74682 | 1.75783 |
2,688 | 3,292,532 | H4Hf5 | 9 | -61.738363 | 1.766288 |
2,689 | 3,295,307 | H2Hf4 | 6 | -47.085228 | -0.126018 |
2,690 | 3,295,307 | H2Hf4 | 6 | -47.080189 | -0.120979 |
2,691 | 3,295,278 | H4Rh2 | 6 | -27.828066 | 0.428748 |
2,692 | 3,295,278 | H4Rh2 | 6 | -27.761193 | 0.495621 |
2,693 | 3,295,278 | H4Rh2 | 6 | -27.753326 | 0.503488 |
2,694 | 3,292,326 | H5Rh4 | 9 | -45.543541 | 1.35881 |
2,695 | 3,292,326 | H5Rh4 | 9 | -45.525976 | 1.376375 |
2,696 | 3,288,365 | H10Rh4 | 14 | -61.936284 | 0.984862 |
2,697 | 3,288,365 | H10Rh4 | 14 | -61.89731 | 1.023835 |
2,698 | 3,296,214 | H6Rh2 | 8 | -33.436386 | 1.227945 |
2,699 | 3,296,214 | H6Rh2 | 8 | -33.304736 | 1.359596 |
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