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 |
|---|---|---|---|---|---|
10,445,300 | 6,150,479 | C9B3 | 12 | -100.03174 | -5.253302 |
10,445,301 | 6,150,479 | C9B3 | 12 | -99.727242 | -4.948803 |
10,445,302 | 6,150,479 | C9B3 | 12 | -99.813864 | -5.035426 |
10,445,303 | 6,148,731 | C9B3 | 12 | -99.259354 | -4.480916 |
10,445,304 | 6,148,731 | C9B3 | 12 | -99.138349 | -4.359911 |
10,445,305 | 6,148,731 | C9B3 | 12 | -99.013439 | -4.235001 |
10,445,306 | 6,148,731 | C9B3 | 12 | -98.877459 | -4.09902 |
10,445,307 | 6,148,773 | C9B3 | 12 | -99.640338 | -4.861899 |
10,445,308 | 6,148,773 | C9B3 | 12 | -99.513618 | -4.73518 |
10,445,309 | 6,148,839 | C9B3 | 12 | -99.600974 | -4.822536 |
10,445,310 | 6,148,839 | C9B3 | 12 | -99.429868 | -4.651429 |
10,445,311 | 6,148,839 | C9B3 | 12 | -99.400241 | -4.621803 |
10,445,312 | 6,149,133 | C9B3 | 12 | -99.180666 | -4.402228 |
10,445,313 | 6,149,133 | C9B3 | 12 | -99.037039 | -4.258601 |
10,445,314 | 6,149,133 | C9B3 | 12 | -98.75519 | -3.976751 |
10,445,315 | 6,149,137 | C9B3 | 12 | -99.055979 | -4.277541 |
10,445,316 | 6,149,137 | C9B3 | 12 | -98.916178 | -4.137739 |
10,445,317 | 6,149,137 | C9B3 | 12 | -98.761644 | -3.983205 |
10,445,318 | 6,149,137 | C9B3 | 12 | -98.537948 | -3.75951 |
10,445,319 | 6,149,155 | C9B3 | 12 | -99.165565 | -4.387127 |
10,445,320 | 6,149,155 | C9B3 | 12 | -98.971417 | -4.192979 |
10,445,321 | 6,149,156 | C9B3 | 12 | -98.977887 | -4.199448 |
10,445,322 | 6,149,156 | C9B3 | 12 | -98.81081 | -4.032372 |
10,445,323 | 6,149,156 | C9B3 | 12 | -98.699566 | -3.921128 |
10,445,324 | 6,149,389 | C9B3 | 12 | -99.703728 | -4.925289 |
10,445,325 | 6,149,389 | C9B3 | 12 | -99.618589 | -4.84015 |
10,445,326 | 6,149,391 | C9B3 | 12 | -99.264552 | -4.486113 |
10,445,327 | 6,149,391 | C9B3 | 12 | -99.120697 | -4.342259 |
10,445,328 | 6,149,391 | C9B3 | 12 | -98.970553 | -4.192115 |
10,445,329 | 6,149,391 | C9B3 | 12 | -98.785667 | -4.007229 |
10,445,330 | 6,149,391 | C9B3 | 12 | -98.64156 | -3.863121 |
10,445,331 | 6,149,393 | C9B3 | 12 | -99.472218 | -4.69378 |
10,445,332 | 6,149,393 | C9B3 | 12 | -99.235219 | -4.45678 |
10,445,333 | 6,149,393 | C9B3 | 12 | -98.923482 | -4.145044 |
10,445,334 | 4,460,164 | Mo6O6 | 12 | -74.381896 | 29.927864 |
10,445,335 | 4,460,164 | Mo6O6 | 12 | -74.381896 | 29.927864 |
10,445,336 | 4,460,167 | Mo4O4 | 8 | -51.605764 | 17.934075 |
10,445,337 | 4,460,167 | Mo4O4 | 8 | -51.605764 | 17.934075 |
10,445,338 | 4,456,246 | Mo8Sc8 | 16 | -110.364926 | 20.290112 |
10,445,339 | 4,456,246 | Mo8Sc8 | 16 | -110.364914 | 20.290124 |
10,445,340 | 4,458,991 | P16W16 | 32 | -289.768936 | -5.385017 |
10,445,341 | 4,458,991 | P16W16 | 32 | -289.693842 | -5.309923 |
10,445,342 | 4,467,773 | B4Na4 | 8 | -23.131522 | 11.472833 |
10,445,343 | 4,467,773 | B4Na4 | 8 | -23.131522 | 11.472833 |
10,445,344 | 4,459,500 | Cl8P8 | 16 | -63.528382 | 11.980959 |
10,445,345 | 4,459,500 | Cl8P8 | 16 | -63.521853 | 11.987488 |
10,445,346 | 4,459,499 | Cl8P8 | 16 | -55.158072 | 20.351269 |
10,445,347 | 4,459,499 | Cl8P8 | 16 | -55.156563 | 20.352779 |
10,445,348 | 4,459,660 | Au8P8 | 16 | -64.528279 | 10.681515 |
10,445,349 | 4,459,660 | Au8P8 | 16 | -64.528279 | 10.681515 |
10,445,350 | 4,459,225 | P16Pt16 | 32 | -188.759778 | 14.709891 |
10,445,351 | 4,459,225 | P16Pt16 | 32 | -188.70388 | 14.765789 |
10,445,352 | 4,444,698 | F4Te4 | 8 | -21.125563 | 15.055733 |
10,445,353 | 4,444,698 | F4Te4 | 8 | -21.125563 | 15.055733 |
10,445,354 | 4,466,146 | Ir6Pb6 | 12 | -70.286117 | 4.812124 |
10,445,355 | 4,466,146 | Ir6Pb6 | 12 | -70.286117 | 4.812124 |
10,445,356 | 4,466,160 | Ir6Pt6 | 12 | -76.423482 | 16.985237 |
10,445,357 | 4,466,160 | Ir6Pt6 | 12 | -76.423481 | 16.985237 |
10,445,358 | 4,453,580 | Au6Te6 | 12 | -38.794526 | 4.465148 |
10,445,359 | 4,453,580 | Au6Te6 | 12 | -38.794525 | 4.465148 |
10,445,360 | 4,455,451 | Se4Te4 | 8 | -24.4684 | 10.475126 |
10,445,361 | 4,455,451 | Se4Te4 | 8 | -24.4684 | 10.475126 |
10,445,362 | 4,462,923 | Mo6Te6 | 12 | -81.474642 | 0.78699 |
10,445,363 | 4,462,923 | Mo6Te6 | 12 | -81.474642 | 0.78699 |
10,445,364 | 4,453,484 | Pt8Te8 | 16 | -72.966919 | 11.237686 |
10,445,365 | 4,453,484 | Pt8Te8 | 16 | -72.963946 | 11.24066 |
10,445,366 | 4,469,513 | Al6S6 | 12 | -53.567971 | 4.017101 |
10,445,367 | 4,469,513 | Al6S6 | 12 | -53.567971 | 4.017101 |
10,445,368 | 4,461,829 | K8Na8 | 16 | -18.797217 | 6.042027 |
10,445,369 | 4,461,829 | K8Na8 | 16 | -18.797217 | 6.042027 |
10,445,370 | 4,464,855 | Li16Na16 | 32 | -48.092577 | 15.822158 |
10,445,371 | 4,464,855 | Li16Na16 | 32 | -48.086712 | 15.828023 |
10,445,372 | 4,452,896 | Te4Ti4 | 8 | -47.131432 | 1.994329 |
10,445,373 | 4,452,896 | Te4Ti4 | 8 | -47.13143 | 1.99433 |
10,445,374 | 4,445,831 | Ag6Cu6 | 12 | -39.670898 | -3.256121 |
10,445,375 | 4,445,831 | Ag6Cu6 | 12 | -39.670898 | -3.256121 |
10,445,376 | 4,447,853 | Cd2Sb2 | 4 | -9.430836 | 0.95093 |
10,445,377 | 4,447,853 | Cd2Sb2 | 4 | -9.430836 | 0.95093 |
10,445,378 | 4,452,962 | Sn6Ti6 | 12 | -73.103252 | 1.559948 |
10,445,379 | 4,452,962 | Sn6Ti6 | 12 | -73.10325 | 1.559951 |
10,445,380 | 4,453,277 | Ge6Ti6 | 12 | -69.646429 | 10.84945 |
10,445,381 | 4,453,277 | Ge6Ti6 | 12 | -69.646429 | 10.84945 |
10,445,382 | 4,455,330 | Cu8Si8 | 16 | -75.456225 | 2.469025 |
10,445,383 | 4,455,330 | Cu8Si8 | 16 | -75.456225 | 2.469025 |
10,445,384 | 4,455,219 | Cu2Si2 | 4 | -17.491256 | 1.990056 |
10,445,385 | 4,455,219 | Cu2Si2 | 4 | -17.491391 | 1.989922 |
10,445,386 | 4,455,062 | Os8Si8 | 16 | -129.785915 | 1.848358 |
10,445,387 | 4,455,062 | Os8Si8 | 16 | -129.778277 | 1.855996 |
10,445,388 | 4,455,406 | Ag6Si6 | 12 | -45.73689 | 4.179921 |
10,445,389 | 4,455,406 | Ag6Si6 | 12 | -45.73689 | 4.179921 |
10,445,390 | 4,455,413 | As8Si8 | 16 | -76.021387 | 13.054964 |
10,445,391 | 4,455,413 | As8Si8 | 16 | -76.021387 | 13.054964 |
10,445,392 | 4,454,960 | S4Si4 | 8 | -34.732452 | 11.090146 |
10,445,393 | 4,454,960 | S4Si4 | 8 | -34.727586 | 11.095011 |
10,445,394 | 4,469,403 | Al8P8 | 16 | -79.980151 | 2.031544 |
10,445,395 | 4,469,403 | Al8P8 | 16 | -79.980151 | 2.031544 |
10,445,396 | 4,449,373 | C6Ga6 | 12 | -64.423139 | 4.574763 |
10,445,397 | 4,449,373 | C6Ga6 | 12 | -64.423139 | 4.574763 |
10,445,398 | 4,449,082 | C8Os8 | 16 | -150.946842 | -1.668883 |
10,445,399 | 4,449,082 | C8Os8 | 16 | -150.946515 | -1.668555 |
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