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 |
|---|---|---|---|---|---|
9,300 | 3,288,619 | Sb4Zr10 | 14 | -108.108915 | -2.287862 |
9,301 | 3,296,241 | Sb2Zr6 | 8 | -62.295168 | -0.555087 |
9,302 | 3,296,241 | Sb2Zr6 | 8 | -62.292573 | -0.552492 |
9,303 | 3,295,672 | Pt4Sn2 | 6 | -34.219159 | 0.362351 |
9,304 | 3,295,672 | Pt4Sn2 | 6 | -34.218948 | 0.362562 |
9,305 | 3,286,242 | Pt13Sn2 | 15 | -84.067111 | 9.939173 |
9,306 | 3,286,242 | Pt13Sn2 | 15 | -84.065999 | 9.940285 |
9,307 | 3,296,974 | Pt2Sn6 | 8 | -37.866564 | -0.149561 |
9,308 | 3,296,974 | Pt2Sn6 | 8 | -37.86598 | -0.148977 |
9,309 | 3,292,987 | Sb6Zr5 | 11 | -73.576873 | -3.140832 |
9,310 | 3,292,987 | Sb6Zr5 | 11 | -73.575801 | -3.13976 |
9,311 | 3,290,497 | Er3Pr5 | 8 | -37.377439 | -0.435331 |
9,312 | 3,290,497 | Er3Pr5 | 8 | -37.377352 | -0.435244 |
9,313 | 3,297,833 | Er8Pt2 | 10 | -53.496452 | -4.672327 |
9,314 | 3,297,833 | Er8Pt2 | 10 | -53.364805 | -4.54068 |
9,315 | 3,297,833 | Er8Pt2 | 10 | -53.114667 | -4.290542 |
9,316 | 3,297,833 | Er8Pt2 | 10 | -53.254761 | -4.430637 |
9,317 | 3,297,833 | Er8Pt2 | 10 | -53.063778 | -4.239653 |
9,318 | 3,297,833 | Er8Pt2 | 10 | -53.191258 | -4.367133 |
9,319 | 3,297,833 | Er8Pt2 | 10 | -52.648093 | -3.823968 |
9,320 | 3,297,833 | Er8Pt2 | 10 | -53.046066 | -4.221941 |
9,321 | 3,297,833 | Er8Pt2 | 10 | -52.916861 | -4.092736 |
9,322 | 3,297,833 | Er8Pt2 | 10 | -52.751512 | -3.927387 |
9,323 | 3,287,676 | Er12Pt8 | 20 | -125.09153 | -18.84158 |
9,324 | 3,287,676 | Er12Pt8 | 20 | -125.075432 | -18.825481 |
9,325 | 3,291,006 | Er10Pt6 | 16 | -98.716975 | -14.577185 |
9,326 | 3,291,006 | Er10Pt6 | 16 | -98.704641 | -14.56485 |
9,327 | 3,285,836 | Ag2Tb13 | 15 | -66.426615 | -2.92042 |
9,328 | 3,285,836 | Ag2Tb13 | 15 | -66.423339 | -2.917143 |
9,329 | 3,298,482 | Ir16Sc4 | 20 | -169.286665 | 0.33693 |
9,330 | 3,298,482 | Ir16Sc4 | 20 | -169.281566 | 0.34203 |
9,331 | 3,288,510 | Ir4Sc10 | 14 | -108.389171 | -7.083396 |
9,332 | 3,288,510 | Ir4Sc10 | 14 | -108.344369 | -7.038593 |
9,333 | 3,287,125 | Nd4Te6 | 10 | -51.906146 | -9.444789 |
9,334 | 3,287,125 | Nd4Te6 | 10 | -51.905295 | -9.443937 |
9,335 | 3,289,494 | Nd3Te4 | 7 | -36.546448 | -6.661841 |
9,336 | 3,289,494 | Nd3Te4 | 7 | -36.543383 | -6.658776 |
9,337 | 3,292,549 | Nd4Te5 | 9 | -43.523013 | -4.984478 |
9,338 | 3,292,549 | Nd4Te5 | 9 | -43.519962 | -4.981427 |
9,339 | 3,296,546 | Nd12Te4 | 16 | -80.792851 | -8.328299 |
9,340 | 3,296,546 | Nd12Te4 | 16 | -80.789722 | -8.32517 |
9,341 | 3,289,833 | Nd8Te6 | 14 | -74.122421 | -12.736643 |
9,342 | 3,289,833 | Nd8Te6 | 14 | -74.120862 | -12.735084 |
9,343 | 3,295,831 | Hf4In8 | 12 | -62.652405 | -0.172376 |
9,344 | 3,295,831 | Hf4In8 | 12 | -62.591536 | -0.111507 |
9,345 | 3,287,010 | Hf6In4 | 10 | -70.861144 | 0.930562 |
9,346 | 3,287,010 | Hf6In4 | 10 | -70.856071 | 0.935635 |
9,347 | 3,288,621 | Nd10Sb4 | 14 | -73.279952 | -8.443388 |
9,348 | 3,288,621 | Nd10Sb4 | 14 | -73.276602 | -8.440037 |
9,349 | 3,287,411 | Hf2In3 | 5 | -28.398444 | 0.100529 |
9,350 | 3,287,411 | Hf2In3 | 5 | -28.39783 | 0.101142 |
9,351 | 3,290,279 | Hf3In4 | 7 | -40.030406 | 1.347531 |
9,352 | 3,290,279 | Hf3In4 | 7 | -40.02595 | 1.351987 |
9,353 | 3,293,002 | Hf6In5 | 11 | -72.72617 | 1.806578 |
9,354 | 3,293,002 | Hf6In5 | 11 | -72.719519 | 1.81323 |
9,355 | 3,289,321 | Hf13In3 | 16 | -138.426586 | 1.589539 |
9,356 | 3,289,321 | Hf13In3 | 16 | -138.421055 | 1.595071 |
9,357 | 3,297,547 | Hf8In2 | 10 | -84.868027 | 1.717441 |
9,358 | 3,297,547 | Hf8In2 | 10 | -84.864188 | 1.72128 |
9,359 | 3,286,058 | Mo13V2 | 15 | -160.116304 | -15.216134 |
9,360 | 3,286,058 | Mo13V2 | 15 | -160.116276 | -15.216106 |
9,361 | 3,293,135 | N5Ti7 | 12 | -113.390583 | -9.212329 |
9,362 | 3,293,135 | N5Ti7 | 12 | -113.371932 | -9.193679 |
9,363 | 3,291,314 | N6Ti14 | 20 | -176.050953 | -4.228793 |
9,364 | 3,291,314 | N6Ti14 | 20 | -176.036434 | -4.214274 |
9,365 | 3,299,631 | MoV6 | 7 | -62.82591 | -0.048461 |
9,366 | 3,299,631 | MoV6 | 7 | -62.613707 | 0.163741 |
9,367 | 3,299,631 | MoV6 | 7 | -62.682536 | 0.094912 |
9,368 | 3,286,059 | Mo2V13 | 15 | -129.248778 | 5.137785 |
9,369 | 3,286,059 | Mo2V13 | 15 | -128.8299 | 5.556663 |
9,370 | 3,286,059 | Mo2V13 | 15 | -128.869334 | 5.517229 |
9,371 | 3,296,186 | Mo2V6 | 8 | -76.92465 | -4.359753 |
9,372 | 3,296,186 | Mo2V6 | 8 | -76.924601 | -4.359703 |
9,373 | 3,286,281 | Sn2Zr13 | 15 | -113.267236 | 9.687463 |
9,374 | 3,286,281 | Sn2Zr13 | 15 | -113.265213 | 9.689486 |
9,375 | 3,287,400 | Sn3Zr2 | 5 | -31.028696 | -1.11384 |
9,376 | 3,287,400 | Sn3Zr2 | 5 | -31.028618 | -1.113761 |
9,377 | 3,288,155 | Sn2Zr3 | 5 | -34.723846 | -0.064685 |
9,378 | 3,288,155 | Sn2Zr3 | 5 | -34.72378 | -0.064619 |
9,379 | 3,297,803 | MoTi4 | 5 | -42.634178 | 0.58774 |
9,380 | 3,297,803 | MoTi4 | 5 | -42.630247 | 0.591671 |
9,381 | 3,299,291 | MoTi5 | 6 | -50.163922 | 1.416612 |
9,382 | 3,299,291 | MoTi5 | 6 | -50.159199 | 1.421336 |
9,383 | 3,294,376 | Na12Sr | 13 | -13.571067 | 8.695549 |
9,384 | 3,294,376 | Na12Sr | 13 | -13.342047 | 8.924568 |
9,385 | 3,294,376 | Na12Sr | 13 | -13.193196 | 9.073419 |
9,386 | 3,294,203 | Hg2O2 | 4 | -10.860169 | 4.501767 |
9,387 | 3,294,203 | Hg2O2 | 4 | -10.811351 | 4.550585 |
9,388 | 3,287,055 | Hg6O4 | 10 | -23.104916 | 7.78587 |
9,389 | 3,287,055 | Hg6O4 | 10 | -22.99876 | 7.892026 |
9,390 | 3,287,055 | Hg6O4 | 10 | -22.959037 | 7.931749 |
9,391 | 3,295,896 | Hg4O2 | 6 | -11.19743 | 4.33142 |
9,392 | 3,295,896 | Hg4O2 | 6 | -11.14928 | 4.37957 |
9,393 | 3,296,670 | Co4Zr12 | 16 | -133.703525 | -0.82612 |
9,394 | 3,296,670 | Co4Zr12 | 16 | -133.695717 | -0.818312 |
9,395 | 3,298,078 | Co2Zr8 | 10 | -83.533123 | 0.564687 |
9,396 | 3,298,078 | Co2Zr8 | 10 | -83.512258 | 0.585552 |
9,397 | 3,292,166 | Co4Zr5 | 9 | -73.490611 | -2.420083 |
9,398 | 3,292,166 | Co4Zr5 | 9 | -73.49051 | -2.419982 |
9,399 | 3,292,682 | Dy5N4 | 9 | -59.845036 | -0.880318 |
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