index int64 0 2.76M | composition stringlengths 3 42 | charge int64 -10 10 | spin int64 1 11 | data_id stringclasses 8
values | natoms int64 2 350 | energy_total_eV float64 -6,603,070.43 -1,787.07 | energy_linref_eV float64 -115.21 307 |
|---|---|---|---|---|---|---|---|
300 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.009807 | 4.489703 |
301 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.991853 | 3.507658 |
302 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.169923 | 7.329588 |
303 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.190227 | 7.309283 |
304 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.518249 | 6.981261 |
305 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,348.865169 | 8.634342 |
306 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.025395 | 5.474116 |
307 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.710392 | 2.789119 |
308 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.062963 | 5.436548 |
309 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.528231 | 5.971279 |
310 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,347.075296 | 10.424215 |
311 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.971952 | 3.527558 |
312 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.781605 | 3.717905 |
313 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.003295 | 3.496215 |
314 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.875562 | 5.623948 |
315 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.466731 | 4.03278 |
316 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,351.256286 | 6.243224 |
317 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.469409 | 5.030101 |
318 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.846402 | 6.653109 |
319 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.41329 | 7.08622 |
320 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,351.896533 | 5.602977 |
321 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.651553 | 5.847957 |
322 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.882179 | 5.617332 |
323 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.055523 | 6.443988 |
324 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.198431 | 4.30108 |
325 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.805573 | 6.693937 |
326 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.464761 | 5.03475 |
327 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.862126 | 5.637385 |
328 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,350.377615 | 7.121896 |
329 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.451085 | 6.048425 |
330 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.409662 | 4.089849 |
331 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.448787 | 7.050723 |
332 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,348.886935 | 8.612576 |
333 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.907942 | 6.591568 |
334 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.229012 | 3.270498 |
335 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,348.844083 | 8.655427 |
336 | C17F3H34N2O7P2 | -1 | 1 | elytes | 65 | -62,227.252285 | -5.041235 |
337 | C17F3H34N2O7P2 | -1 | 1 | elytes | 65 | -62,218.503414 | 3.707637 |
338 | C17F3H34N2O7P2 | -1 | 1 | elytes | 65 | -62,224.131229 | -1.920178 |
339 | C17F3H34N2O7P2 | -1 | 1 | elytes | 65 | -62,226.908852 | -4.697801 |
340 | C17F3H34N2O7P2 | -1 | 1 | elytes | 65 | -62,227.338284 | -5.127233 |
341 | C17F3H34N2O7P2 | -1 | 1 | elytes | 65 | -62,226.335624 | -4.124573 |
342 | C40Cl1H63N10O8S1 | 0 | 1 | biomolecules | 123 | -97,138.676742 | -2.49738 |
343 | C40Cl1H63N10O8S1 | 0 | 1 | biomolecules | 123 | -97,140.788827 | -4.609465 |
344 | C40Cl1H63N10O8S1 | 2 | 1 | biomolecules | 123 | -97,128.793932 | 7.38543 |
345 | C40Cl1H63N10O8S1 | 0 | 1 | biomolecules | 123 | -97,142.977213 | -6.797851 |
346 | C40Cl1H63N10O8S1 | 0 | 1 | biomolecules | 123 | -97,141.03482 | -4.855458 |
347 | C40Cl1H63N10O8S1 | 2 | 1 | biomolecules | 123 | -97,127.892629 | 8.286733 |
348 | C10H22O2P1S2 | 1 | 1 | elytes | 37 | -45,764.691905 | 13.766793 |
349 | C10H22O2P1S2 | 1 | 1 | elytes | 37 | -45,770.944347 | 7.514351 |
350 | C10H22O2P1S2 | 1 | 1 | elytes | 37 | -45,769.097764 | 9.360934 |
351 | C10H22O2P1S2 | 1 | 1 | elytes | 37 | -45,770.417552 | 8.041146 |
352 | C10H22O2P1S2 | 1 | 1 | elytes | 37 | -45,767.242465 | 11.216233 |
353 | C24H36N6O12S2 | -2 | 1 | biomolecules | 80 | -80,658.872464 | -6.629969 |
354 | C24H36N6O12S2 | -2 | 1 | biomolecules | 80 | -80,656.449187 | -4.206693 |
355 | Br1C28Cl18H49N1O2S2 | 1 | 1 | elytes | 101 | -352,520.707433 | 1.714179 |
356 | Br1C28Cl18H49N1O2S2 | 1 | 1 | elytes | 101 | -352,520.346437 | 2.075174 |
357 | Br1C28Cl18H49N1O2S2 | 1 | 1 | elytes | 101 | -352,507.572864 | 14.848747 |
358 | Br1C28Cl18H49N1O2S2 | 1 | 1 | elytes | 101 | -352,519.696967 | 2.724644 |
359 | Br1C28Cl18H49N1O2S2 | 1 | 1 | elytes | 101 | -352,512.607177 | 9.814434 |
360 | Br1C28Cl18H49N1O2S2 | 1 | 1 | elytes | 101 | -352,516.497347 | 5.924264 |
361 | C12Co1F3H17N3S2 | 1 | 4 | metal_complexes | 38 | -84,636.459224 | -4.531489 |
362 | C12Co1F3H17N3S2 | 1 | 4 | metal_complexes | 38 | -84,636.389383 | -4.461649 |
363 | C11H20Li1O5 | 1 | 1 | elytes | 37 | -22,168.551428 | -0.189161 |
364 | C11H20Li1O5 | 1 | 1 | elytes | 37 | -22,167.766541 | 0.595726 |
365 | C11H20Li1O5 | 1 | 1 | elytes | 37 | -22,164.997495 | 3.364773 |
366 | C11H20Li1O5 | 1 | 1 | elytes | 37 | -22,168.683924 | -0.321657 |
367 | C11H20Li1O5 | 1 | 1 | elytes | 37 | -22,160.540802 | 7.821466 |
368 | C11H20Li1O5 | 1 | 1 | elytes | 37 | -22,168.265951 | 0.096316 |
369 | C53H92N6O15P1 | -1 | 1 | biomolecules | 167 | -105,397.997967 | -9.999767 |
370 | C18H33N5O10S3 | -2 | 1 | biomolecules | 69 | -79,636.13636 | -5.807686 |
371 | Be1Br1C6F1H10N1O3P1 | 2 | 1 | elytes | 24 | -96,442.943837 | 15.571361 |
372 | Be1Br1C6F1H10N1O3P1 | 2 | 1 | elytes | 24 | -96,440.476065 | 18.039133 |
373 | Be1Br1C6F1H10N1O3P1 | 2 | 1 | elytes | 24 | -96,441.516528 | 16.99867 |
374 | Be1Br1C6F1H10N1O3P1 | 2 | 1 | elytes | 24 | -96,437.560381 | 20.954817 |
375 | Be1Br1C6F1H10N1O3P1 | 2 | 1 | elytes | 24 | -96,442.223498 | 16.2917 |
376 | Be1Br1C6F1H10N1O3P1 | 2 | 1 | elytes | 24 | -96,443.807474 | 14.707724 |
377 | C33H73O16P1Si2 | 0 | 1 | elytes | 125 | -93,211.782807 | -3.715507 |
378 | C33H73O16P1Si2 | 0 | 1 | elytes | 125 | -93,213.445932 | -5.378632 |
379 | C33H73O16P1Si2 | 0 | 1 | elytes | 125 | -93,214.042212 | -5.974912 |
380 | C33H73O16P1Si2 | 0 | 1 | elytes | 125 | -93,214.00071 | -5.93341 |
381 | C33H73O16P1Si2 | 0 | 1 | elytes | 125 | -93,214.65173 | -6.58443 |
382 | C33H73O16P1Si2 | 0 | 1 | elytes | 125 | -93,214.460371 | -6.393071 |
383 | C37H56N6O1Si1 | 0 | 1 | elytes | 101 | -58,141.23252 | -0.671401 |
384 | C37H56N6O1Si1 | 0 | 1 | elytes | 101 | -58,143.588066 | -3.026947 |
385 | C37H56N6O1Si1 | 0 | 1 | elytes | 101 | -58,143.114589 | -2.55347 |
386 | C37H56N6O1Si1 | 0 | 1 | elytes | 101 | -58,130.052769 | 10.50835 |
387 | C37H56N6O1Si1 | 0 | 1 | elytes | 101 | -58,143.79353 | -3.232411 |
388 | C37H56N6O1Si1 | 0 | 1 | elytes | 101 | -58,136.901929 | 3.65919 |
389 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,602.645157 | -10.63888 |
390 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,594.386679 | -2.380402 |
391 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,601.907439 | -9.901162 |
392 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,601.939018 | -9.932741 |
393 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,598.798431 | -6.792154 |
394 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,600.708069 | -8.701792 |
395 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,602.049076 | -10.042799 |
396 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,598.137317 | -6.13104 |
397 | C31H91N19O14 | 0 | 1 | elytes | 155 | -90,598.366249 | -6.359972 |
398 | C13H56N2O22S1 | 0 | 1 | elytes | 94 | -73,237.569737 | 6.216335 |
399 | C13H56N2O22S1 | 0 | 1 | elytes | 94 | -73,244.304667 | -0.518595 |
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