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 |
|---|---|---|---|---|---|
2,400 | 3,287,152 | Co12Ir8 | 20 | -150.928795 | 1.562419 |
2,401 | 3,287,152 | Co12Ir8 | 20 | -150.727603 | 1.76361 |
2,402 | 3,287,152 | Co12Ir8 | 20 | -150.057653 | 2.43356 |
2,403 | 3,287,152 | Co12Ir8 | 20 | -150.367543 | 2.123671 |
2,404 | 3,298,693 | Co5Ir | 6 | -44.181972 | -1.563156 |
2,405 | 3,298,693 | Co5Ir | 6 | -43.930693 | -1.311877 |
2,406 | 3,298,693 | Co5Ir | 6 | -43.980302 | -1.361486 |
2,407 | 3,296,733 | Co2Sn6 | 8 | -37.596207 | 0.37667 |
2,408 | 3,296,733 | Co2Sn6 | 8 | -37.59417 | 0.378707 |
2,409 | 3,296,698 | Co3Mn | 4 | -27.556292 | 1.212538 |
2,410 | 3,296,698 | Co3Mn | 4 | -27.554069 | 1.214762 |
2,411 | 3,290,626 | Co5Rh3 | 8 | -57.078566 | -0.262449 |
2,412 | 3,290,626 | Co5Rh3 | 8 | -56.810143 | 0.005974 |
2,413 | 3,290,626 | Co5Rh3 | 8 | -56.886348 | -0.070231 |
2,414 | 3,295,800 | Co2I4 | 6 | -20.250851 | 2.590682 |
2,415 | 3,295,800 | Co2I4 | 6 | -20.183601 | 2.657932 |
2,416 | 3,295,800 | Co2I4 | 6 | -20.108263 | 2.733269 |
2,417 | 3,295,800 | Co2I4 | 6 | -19.943746 | 2.897787 |
2,418 | 3,294,965 | CoPd2 | 3 | -16.48107 | 1.331133 |
2,419 | 3,294,965 | CoPd2 | 3 | -16.568078 | 1.244125 |
2,420 | 3,294,965 | CoPd2 | 3 | -16.356234 | 1.455969 |
2,421 | 3,294,965 | CoPd2 | 3 | -14.758835 | 3.053368 |
2,422 | 3,294,965 | CoPd2 | 3 | -15.577506 | 2.234697 |
2,423 | 3,294,965 | CoPd2 | 3 | -15.326577 | 2.485626 |
2,424 | 3,294,965 | CoPd2 | 3 | -10.521081 | 7.291122 |
2,425 | 3,294,965 | CoPd2 | 3 | -8.329214 | 9.482989 |
2,426 | 3,291,226 | Co7Ir3 | 10 | -75.867515 | -1.856586 |
2,427 | 3,291,226 | Co7Ir3 | 10 | -75.6685 | -1.657571 |
2,428 | 3,291,226 | Co7Ir3 | 10 | -75.716453 | -1.705524 |
2,429 | 3,297,540 | Co2Rh8 | 10 | -70.039302 | 5.189192 |
2,430 | 3,297,540 | Co2Rh8 | 10 | -69.882298 | 5.346196 |
2,431 | 3,297,540 | Co2Rh8 | 10 | -69.932332 | 5.296161 |
2,432 | 3,294,440 | Co12Er | 13 | -90.771624 | -5.551019 |
2,433 | 3,294,440 | Co12Er | 13 | -90.387392 | -5.166788 |
2,434 | 3,294,440 | Co12Er | 13 | -90.391419 | -5.170815 |
2,435 | 3,289,057 | Co14Th4 | 18 | -132.40929 | -7.432086 |
2,436 | 3,289,057 | Co14Th4 | 18 | -132.171768 | -7.194564 |
2,437 | 3,289,057 | Co14Th4 | 18 | -132.409441 | -7.432237 |
2,438 | 3,289,057 | Co14Th4 | 18 | -132.409404 | -7.4322 |
2,439 | 3,286,093 | Fe2Mn13 | 15 | -133.015816 | -5.934615 |
2,440 | 3,286,093 | Fe2Mn13 | 15 | -132.852087 | -5.770886 |
2,441 | 3,286,093 | Fe2Mn13 | 15 | -132.783716 | -5.702515 |
2,442 | 3,288,650 | Cr10P4 | 14 | -121.094139 | -8.189375 |
2,443 | 3,288,650 | Cr10P4 | 14 | -120.862366 | -7.957601 |
2,444 | 3,288,650 | Cr10P4 | 14 | -120.855855 | -7.951091 |
2,445 | 3,291,474 | Cr6V14 | 20 | -182.416045 | -5.703699 |
2,446 | 3,291,474 | Cr6V14 | 20 | -183.517666 | -6.80532 |
2,447 | 3,291,474 | Cr6V14 | 20 | -181.235368 | -4.523022 |
2,448 | 3,291,474 | Cr6V14 | 20 | -179.929226 | -3.21688 |
2,449 | 3,291,474 | Cr6V14 | 20 | -157.588411 | 19.123935 |
2,450 | 3,286,471 | Cr2Ni17 | 19 | -114.182991 | 0.139254 |
2,451 | 3,286,471 | Cr2Ni17 | 19 | -114.182434 | 0.139811 |
2,452 | 3,292,742 | F6Li5 | 11 | -49.66535 | -7.262747 |
2,453 | 3,292,742 | F6Li5 | 11 | -49.518232 | -7.115628 |
2,454 | 3,292,742 | F6Li5 | 11 | -49.104489 | -6.701885 |
2,455 | 3,298,269 | C2V8 | 10 | -93.287603 | -6.232353 |
2,456 | 3,298,269 | C2V8 | 10 | -93.281554 | -6.226304 |
2,457 | 3,290,135 | C3V4 | 7 | -67.274644 | -7.345103 |
2,458 | 3,290,135 | C3V4 | 7 | -67.269489 | -7.339948 |
2,459 | 3,290,421 | Fe5Mn3 | 8 | -69.482405 | -4.793843 |
2,460 | 3,290,421 | Fe5Mn3 | 8 | -69.396361 | -4.707799 |
2,461 | 3,290,421 | Fe5Mn3 | 8 | -69.482493 | -4.793931 |
2,462 | 3,290,421 | Fe5Mn3 | 8 | -69.482487 | -4.793925 |
2,463 | 3,295,714 | Fe2Mn4 | 6 | -53.402386 | -3.512031 |
2,464 | 3,295,714 | Fe2Mn4 | 6 | -53.393823 | -3.503468 |
2,465 | 3,295,341 | Fe4Mn2 | 6 | -51.930187 | -3.610041 |
2,466 | 3,295,341 | Fe4Mn2 | 6 | -51.92935 | -3.609205 |
2,467 | 3,298,763 | MnV5 | 6 | -55.412202 | -2.677108 |
2,468 | 3,298,763 | MnV5 | 6 | -55.412113 | -2.67702 |
2,469 | 3,297,544 | Mn2V8 | 10 | -88.578505 | -0.771652 |
2,470 | 3,297,544 | Mn2V8 | 10 | -88.370718 | -0.563865 |
2,471 | 3,297,544 | Mn2V8 | 10 | -88.430422 | -0.623568 |
2,472 | 3,300,284 | MnV8 | 9 | -82.748211 | -3.518118 |
2,473 | 3,300,284 | MnV8 | 9 | -82.573837 | -3.343744 |
2,474 | 3,300,284 | MnV8 | 9 | -82.634608 | -3.404515 |
2,475 | 3,289,536 | Ca4Li3 | 7 | -13.323343 | 4.446379 |
2,476 | 3,289,536 | Ca4Li3 | 7 | -13.322766 | 4.446956 |
2,477 | 3,297,986 | Ca8Li2 | 10 | -18.94037 | 7.264996 |
2,478 | 3,297,986 | Ca8Li2 | 10 | -18.940083 | 7.265282 |
2,479 | 3,286,319 | Ca2Li13 | 15 | -27.53746 | 8.182876 |
2,480 | 3,286,319 | Ca2Li13 | 15 | -27.379148 | 8.341189 |
2,481 | 3,286,319 | Ca2Li13 | 15 | -27.244104 | 8.476232 |
2,482 | 3,293,258 | Ca7Li5 | 12 | -22.683621 | 7.830013 |
2,483 | 3,293,258 | Ca7Li5 | 12 | -22.639358 | 7.874276 |
2,484 | 3,286,761 | Ca3Li2 | 5 | -9.659209 | 3.084703 |
2,485 | 3,286,761 | Ca3Li2 | 5 | -9.642706 | 3.101205 |
2,486 | 3,289,268 | Ca3Li13 | 16 | -30.147644 | 8.264983 |
2,487 | 3,289,268 | Ca3Li13 | 16 | -29.932102 | 8.480525 |
2,488 | 3,294,373 | CaLi12 | 13 | -24.708518 | 5.986009 |
2,489 | 3,294,373 | CaLi12 | 13 | -24.702257 | 5.992269 |
2,490 | 3,298,406 | Al4Mg | 5 | -16.576817 | 1.710264 |
2,491 | 3,298,406 | Al4Mg | 5 | -16.575621 | 1.71146 |
2,492 | 3,290,122 | Al3S4 | 7 | -33.883751 | 0.368936 |
2,493 | 3,290,122 | Al3S4 | 7 | -33.882329 | 0.370359 |
2,494 | 3,289,907 | Al3Ti4 | 7 | -43.90949 | 1.937059 |
2,495 | 3,289,907 | Al3Ti4 | 7 | -43.910116 | 1.936434 |
2,496 | 3,296,771 | CaN3 | 4 | -26.251738 | 3.841313 |
2,497 | 3,296,771 | CaN3 | 4 | -26.211141 | 3.88191 |
2,498 | 3,296,771 | CaN3 | 4 | -26.147145 | 3.945906 |
2,499 | 3,296,771 | CaN3 | 4 | -26.002946 | 4.090104 |
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