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 |
|---|---|---|---|---|---|
3,500 | 3,290,129 | Ni4V3 | 7 | -50.393276 | -1.161201 |
3,501 | 3,290,129 | Ni4V3 | 7 | -50.279432 | -1.047356 |
3,502 | 3,290,129 | Ni4V3 | 7 | -50.294707 | -1.062631 |
3,503 | 3,291,189 | Ni7V3 | 10 | -69.624543 | -3.33966 |
3,504 | 3,291,189 | Ni7V3 | 10 | -69.623657 | -3.338774 |
3,505 | 3,298,268 | Ni2V8 | 10 | -80.983497 | 1.038374 |
3,506 | 3,298,268 | Ni2V8 | 10 | -80.950453 | 1.071417 |
3,507 | 3,293,231 | Ni7V5 | 12 | -88.371918 | -4.423702 |
3,508 | 3,293,231 | Ni7V5 | 12 | -88.232853 | -4.284637 |
3,509 | 3,293,231 | Ni7V5 | 12 | -87.896376 | -3.94816 |
3,510 | 3,293,231 | Ni7V5 | 12 | -87.706329 | -3.758114 |
3,511 | 3,293,231 | Ni7V5 | 12 | -87.485383 | -3.537167 |
3,512 | 3,293,231 | Ni7V5 | 12 | -87.349113 | -3.400897 |
3,513 | 3,293,231 | Ni7V5 | 12 | -86.908666 | -2.96045 |
3,514 | 3,293,231 | Ni7V5 | 12 | -87.268312 | -3.320096 |
3,515 | 3,293,231 | Ni7V5 | 12 | -87.075605 | -3.127389 |
3,516 | 3,293,231 | Ni7V5 | 12 | -86.94177 | -2.993555 |
3,517 | 3,293,231 | Ni7V5 | 12 | -86.740732 | -2.792516 |
3,518 | 3,293,231 | Ni7V5 | 12 | -86.770583 | -2.822367 |
3,519 | 3,289,238 | Ni13V3 | 16 | -104.670999 | -4.280502 |
3,520 | 3,289,238 | Ni13V3 | 16 | -104.17491 | -3.784413 |
3,521 | 3,289,238 | Ni13V3 | 16 | -104.271335 | -3.880839 |
3,522 | 3,299,176 | Co5Cr | 6 | -44.880547 | -2.382262 |
3,523 | 3,299,176 | Co5Cr | 6 | -44.743866 | -2.245582 |
3,524 | 3,299,176 | Co5Cr | 6 | -44.709908 | -2.211623 |
3,525 | 3,296,037 | Ga2In6 | 8 | -22.238852 | 0.804785 |
3,526 | 3,296,037 | Ga2In6 | 8 | -22.240036 | 0.803601 |
3,527 | 3,290,234 | Co8V6 | 14 | -112.913967 | -6.078449 |
3,528 | 3,290,234 | Co8V6 | 14 | -112.745236 | -5.909719 |
3,529 | 3,290,234 | Co8V6 | 14 | -112.806955 | -5.971437 |
3,530 | 3,300,303 | CoV8 | 9 | -80.779942 | -3.39592 |
3,531 | 3,300,303 | CoV8 | 9 | -80.780208 | -3.396186 |
3,532 | 3,296,250 | Co2V6 | 8 | -68.456844 | -2.005466 |
3,533 | 3,296,250 | Co2V6 | 8 | -68.322575 | -1.871196 |
3,534 | 3,296,250 | Co2V6 | 8 | -68.366658 | -1.91528 |
3,535 | 3,289,325 | Co13V3 | 16 | -120.458408 | -6.464442 |
3,536 | 3,289,325 | Co13V3 | 16 | -120.13477 | -6.140804 |
3,537 | 3,289,325 | Co13V3 | 16 | -120.172853 | -6.178887 |
3,538 | 3,286,118 | Co2V13 | 15 | -124.272551 | 4.000494 |
3,539 | 3,286,118 | Co2V13 | 15 | -124.017385 | 4.255659 |
3,540 | 3,286,118 | Co2V13 | 15 | -124.023281 | 4.249764 |
3,541 | 3,287,265 | Al4S6 | 10 | -49.362287 | -0.051935 |
3,542 | 3,287,265 | Al4S6 | 10 | -49.344156 | -0.033804 |
3,543 | 3,289,343 | Cr3Fe13 | 16 | -137.075136 | -9.249101 |
3,544 | 3,289,343 | Cr3Fe13 | 16 | -136.848344 | -9.022309 |
3,545 | 3,289,343 | Cr3Fe13 | 16 | -137.32509 | -9.499056 |
3,546 | 3,289,343 | Cr3Fe13 | 16 | -137.087518 | -9.261483 |
3,547 | 3,289,343 | Cr3Fe13 | 16 | -137.020961 | -9.194926 |
3,548 | 3,299,158 | Cr5Fe | 6 | -54.684365 | -2.66853 |
3,549 | 3,299,158 | Cr5Fe | 6 | -54.684237 | -2.668402 |
3,550 | 3,295,003 | La4N2 | 6 | -41.510762 | -2.64497 |
3,551 | 3,295,003 | La4N2 | 6 | -41.503248 | -2.637457 |
3,552 | 3,288,778 | Ce10Fe4 | 14 | -94.032525 | 4.570306 |
3,553 | 3,288,778 | Ce10Fe4 | 14 | -93.999681 | 4.60315 |
3,554 | 3,296,009 | Ce2Fe4 | 6 | -46.229643 | -1.575777 |
3,555 | 3,296,009 | Ce2Fe4 | 6 | -46.095312 | -1.441447 |
3,556 | 3,299,895 | AlCe7 | 8 | -45.796911 | 5.545794 |
3,557 | 3,299,895 | AlCe7 | 8 | -45.782399 | 5.560307 |
3,558 | 3,292,734 | Si5V6 | 11 | -83.40526 | -0.437773 |
3,559 | 3,292,734 | Si5V6 | 11 | -83.244522 | -0.277034 |
3,560 | 3,292,734 | Si5V6 | 11 | -83.030436 | -0.062949 |
3,561 | 3,292,734 | Si5V6 | 11 | -82.900972 | 0.066515 |
3,562 | 3,292,734 | Si5V6 | 11 | -82.742029 | 0.225459 |
3,563 | 3,292,734 | Si5V6 | 11 | -82.34524 | 0.622247 |
3,564 | 3,292,734 | Si5V6 | 11 | -82.666406 | 0.301081 |
3,565 | 3,292,734 | Si5V6 | 11 | -82.49126 | 0.476228 |
3,566 | 3,292,734 | Si5V6 | 11 | -82.368077 | 0.59941 |
3,567 | 3,292,734 | Si5V6 | 11 | -82.270502 | 0.696985 |
3,568 | 3,297,195 | Si2V8 | 10 | -82.097312 | 0.547016 |
3,569 | 3,297,195 | Si2V8 | 10 | -81.882136 | 0.762192 |
3,570 | 3,297,195 | Si2V8 | 10 | -81.919672 | 0.724656 |
3,571 | 3,286,239 | Al2Ti13 | 15 | -103.291782 | 13.644962 |
3,572 | 3,286,239 | Al2Ti13 | 15 | -103.286531 | 13.650213 |
3,573 | 3,287,049 | Al3Ti2 | 5 | -28.590763 | 0.538552 |
3,574 | 3,287,049 | Al3Ti2 | 5 | -28.590755 | 0.538561 |
3,575 | 3,287,048 | Al8Ti12 | 20 | -125.917744 | 7.484545 |
3,576 | 3,287,048 | Al8Ti12 | 20 | -125.919827 | 7.482461 |
3,577 | 3,293,136 | Al5Ti7 | 12 | -75.96602 | 3.231102 |
3,578 | 3,293,136 | Al5Ti7 | 12 | -75.964902 | 3.232219 |
3,579 | 3,300,472 | AlTi8 | 9 | -67.663581 | 3.342716 |
3,580 | 3,300,472 | AlTi8 | 9 | -67.663426 | 3.342871 |
3,581 | 3,298,878 | AlTi5 | 6 | -44.124677 | 1.805769 |
3,582 | 3,298,878 | AlTi5 | 6 | -44.125895 | 1.804551 |
3,583 | 3,296,455 | Si4Ti12 | 16 | -124.287179 | -0.001783 |
3,584 | 3,296,455 | Si4Ti12 | 16 | -124.289529 | -0.004133 |
3,585 | 3,299,367 | SiTi5 | 6 | -46.398534 | 1.390049 |
3,586 | 3,299,367 | SiTi5 | 6 | -46.399744 | 1.38884 |
3,587 | 3,297,109 | Mn9Nb3 | 12 | -113.502539 | -6.189859 |
3,588 | 3,297,109 | Mn9Nb3 | 12 | -113.944994 | -6.632314 |
3,589 | 3,297,109 | Mn9Nb3 | 12 | -113.823227 | -6.510547 |
3,590 | 3,297,109 | Mn9Nb3 | 12 | -109.423409 | -2.110729 |
3,591 | 3,297,109 | Mn9Nb3 | 12 | -112.381755 | -5.069075 |
3,592 | 3,297,109 | Mn9Nb3 | 12 | -67.540705 | 39.771975 |
3,593 | 3,297,109 | Mn9Nb3 | 12 | -111.624027 | -4.311347 |
3,594 | 3,297,109 | Mn9Nb3 | 12 | -105.043901 | 2.268779 |
3,595 | 3,297,109 | Mn9Nb3 | 12 | -104.69622 | 2.61646 |
3,596 | 3,297,109 | Mn9Nb3 | 12 | -90.234143 | 17.078537 |
3,597 | 3,296,916 | Mn9Zr3 | 12 | -109.489752 | -5.810244 |
3,598 | 3,296,916 | Mn9Zr3 | 12 | -109.261708 | -5.5822 |
3,599 | 3,296,916 | Mn9Zr3 | 12 | -109.415269 | -5.735761 |
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