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 |
|---|---|---|---|---|---|---|---|
200 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.00215 | 8.49736 |
201 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.260873 | 5.238638 |
202 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.754992 | 5.744519 |
203 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.611727 | 5.887784 |
204 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.55303 | 7.94648 |
205 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.551643 | 5.947868 |
206 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.788868 | 6.710642 |
207 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.357895 | 6.141616 |
208 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.500633 | 2.998878 |
209 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.888755 | 4.610756 |
210 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.438951 | 6.06056 |
211 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.023217 | 6.476294 |
212 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.948576 | 6.550935 |
213 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.265338 | 6.234172 |
214 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.07461 | 6.4249 |
215 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.455661 | 3.04385 |
216 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.093862 | 3.405649 |
217 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.759884 | 7.739627 |
218 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.956216 | 5.543294 |
219 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.958901 | 5.540609 |
220 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,348.981508 | 8.518002 |
221 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.120525 | 6.378986 |
222 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.601522 | 2.897988 |
223 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,348.951661 | 8.547849 |
224 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.120688 | 6.378822 |
225 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.337557 | 6.161954 |
226 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.83207 | 5.66744 |
227 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.120846 | 5.378664 |
228 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.227907 | 7.271604 |
229 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.698284 | 5.801227 |
230 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.358175 | 3.141336 |
231 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.608546 | 4.890965 |
232 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.578762 | 4.920749 |
233 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,348.833658 | 8.665852 |
234 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.075768 | 7.423742 |
235 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.939589 | 6.559922 |
236 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.012335 | 4.487176 |
237 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.270329 | 8.229182 |
238 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.358074 | 4.141436 |
239 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.124752 | 6.374759 |
240 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.797431 | 3.702079 |
241 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.102795 | 3.396715 |
242 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.907701 | 7.59181 |
243 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.150579 | 5.348931 |
244 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.990275 | 7.509235 |
245 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.010871 | 5.48864 |
246 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.314611 | 3.1849 |
247 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.068613 | 6.430898 |
248 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.07359 | 7.42592 |
249 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.114549 | 5.384962 |
250 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.92092 | 5.57859 |
251 | C6H8N2O4S1 | 0 | 1 | elytes | 21 | -28,353.363288 | 4.136222 |
252 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.623522 | 6.875988 |
253 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.959436 | 5.540074 |
254 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.31461 | 5.184901 |
255 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.067094 | 3.432417 |
256 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.250224 | 7.249287 |
257 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.443489 | 7.056022 |
258 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.584506 | 4.915004 |
259 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.339457 | 6.160054 |
260 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.867446 | 6.632064 |
261 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.199557 | 5.299954 |
262 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.842918 | 7.656593 |
263 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.279569 | 7.219942 |
264 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.366481 | 7.133029 |
265 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.067704 | 3.431807 |
266 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.137433 | 3.362077 |
267 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.744903 | 4.754608 |
268 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.511209 | 6.988301 |
269 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,347.900923 | 9.598587 |
270 | C6H8N2O4S1 | 0 | 1 | elytes | 21 | -28,351.449622 | 6.049888 |
271 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.078978 | 7.420533 |
272 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.921549 | 5.577962 |
273 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.026793 | 4.472718 |
274 | C6H8N2O4S1 | 0 | 1 | elytes | 21 | -28,354.202835 | 3.296675 |
275 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.042631 | 4.45688 |
276 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.787367 | 4.712143 |
277 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,347.974034 | 9.525476 |
278 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.034468 | 8.465042 |
279 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,348.908599 | 8.590911 |
280 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.319758 | 6.179752 |
281 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.592068 | 2.907443 |
282 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.190447 | 7.309064 |
283 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.013081 | 3.48643 |
284 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.071961 | 6.427549 |
285 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.663946 | 3.835564 |
286 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.957447 | 5.542063 |
287 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.623193 | 7.876318 |
288 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.015358 | 6.484153 |
289 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.194704 | 6.304807 |
290 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.020856 | 6.478655 |
291 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.992459 | 6.507051 |
292 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.2708 | 3.228711 |
293 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.291421 | 6.20809 |
294 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,351.52911 | 5.9704 |
295 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.457413 | 6.042098 |
296 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.782319 | 7.717191 |
297 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.89356 | 3.60595 |
298 | C6H8N2O4S1 | 0 | 1 | elytes | 21 | -28,347.970089 | 9.529421 |
299 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,351.054175 | 6.445335 |
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