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 |
|---|---|---|---|---|---|---|---|
1,000 | C29F2H85K6O21P1 | 0 | 1 | elytes | 144 | -187,135.556894 | -37.293322 |
1,001 | C23F2H42N5O7P2 | 1 | 3 | elytes | 81 | -70,319.275289 | 7.611854 |
1,002 | C23F2H42N5O7P2 | 1 | 3 | elytes | 81 | -70,316.614136 | 10.273006 |
1,003 | C23F2H42N5O7P2 | 1 | 3 | elytes | 81 | -70,318.169056 | 8.718086 |
1,004 | C23F2H42N5O7P2 | 1 | 3 | elytes | 81 | -70,313.252436 | 13.634706 |
1,005 | C23F2H42N5O7P2 | 1 | 3 | elytes | 81 | -70,307.436588 | 19.450554 |
1,006 | C23F2H42N5O7P2 | 1 | 3 | elytes | 81 | -70,319.959918 | 6.927224 |
1,007 | C62H117N20O28P1 | -2 | 1 | biomolecules | 228 | -162,637.382639 | -28.987992 |
1,008 | C62H117N20O28P1 | -2 | 1 | biomolecules | 228 | -162,631.519652 | -23.125006 |
1,009 | C52H72N7O9 | 1 | 1 | biomolecules | 140 | -83,942.319249 | 2.870541 |
1,010 | C52H72N7O9 | 1 | 1 | biomolecules | 140 | -83,944.787515 | 0.402275 |
1,011 | C52H72N7O9 | 1 | 1 | biomolecules | 140 | -83,942.63065 | 2.55914 |
1,012 | C52H72N7O9 | 1 | 1 | biomolecules | 140 | -83,942.453884 | 2.735906 |
1,013 | C42F3H67N12O16 | -2 | 1 | biomolecules | 140 | -103,438.513228 | -6.445231 |
1,014 | C42F3H67N12O16 | -2 | 1 | biomolecules | 140 | -103,437.313151 | -5.245154 |
1,015 | C42F3H67N12O16 | 0 | 1 | biomolecules | 140 | -103,437.759686 | -5.691689 |
1,016 | C50H89N15O12S1 | 0 | 1 | biomolecules | 167 | -111,054.544041 | -10.644331 |
1,017 | C50H89N15O12S1 | 2 | 1 | biomolecules | 167 | -111,040.556616 | 3.343094 |
1,018 | C50H89N15O12S1 | 2 | 1 | biomolecules | 167 | -111,037.485932 | 6.413778 |
1,019 | C21F3H21N4O9P1S1 | 1 | 1 | elytes | 60 | -74,768.358194 | 15.983689 |
1,020 | C21F3H21N4O9P1S1 | 1 | 1 | elytes | 60 | -74,761.627035 | 22.714848 |
1,021 | C21F3H21N4O9P1S1 | 1 | 1 | elytes | 60 | -74,765.915354 | 18.426529 |
1,022 | C21F3H21N4O9P1S1 | 1 | 1 | elytes | 60 | -74,768.133602 | 16.208281 |
1,023 | C21F3H21N4O9P1S1 | 1 | 1 | elytes | 60 | -74,754.48059 | 29.861292 |
1,024 | C21F3H21N4O9P1S1 | 1 | 1 | elytes | 60 | -74,767.617439 | 16.724443 |
1,025 | C45Cl4H41N2O5 | 1 | 1 | elytes | 97 | -110,628.236548 | 7.729916 |
1,026 | C45Cl4H41N2O5 | 1 | 1 | elytes | 97 | -110,626.882483 | 9.083982 |
1,027 | C45Cl4H41N2O5 | 0 | 2 | elytes | 97 | -110,632.740757 | 3.225708 |
1,028 | C45Cl4H41N2O5 | 1 | 1 | elytes | 97 | -110,623.768983 | 12.197481 |
1,029 | C23F5H47N11O25P2S1 | 1 | 1 | elytes | 114 | -135,141.334798 | 54.352071 |
1,030 | C23F5H47N11O25P2S1 | 1 | 1 | elytes | 114 | -135,158.205359 | 37.48151 |
1,031 | C23F5H47N11O25P2S1 | 1 | 1 | elytes | 114 | -135,157.450831 | 38.236038 |
1,032 | C23F5H47N11O25P2S1 | 1 | 1 | elytes | 114 | -135,158.527841 | 37.159028 |
1,033 | C23F5H47N11O25P2S1 | 1 | 1 | elytes | 114 | -135,155.086372 | 40.600497 |
1,034 | C23F5H47N11O25P2S1 | 1 | 1 | elytes | 114 | -135,150.173461 | 45.513408 |
1,035 | C60H112N26O24P1 | 1 | 1 | biomolecules | 223 | -161,221.744004 | -16.011423 |
1,036 | C60H112N26O24P1 | 1 | 1 | biomolecules | 223 | -161,213.777208 | -8.044626 |
1,037 | C52H95N7O10 | 0 | 1 | biomolecules | 164 | -86,372.1972 | -11.901442 |
1,038 | C52H95N7O10 | 0 | 1 | biomolecules | 164 | -86,376.854385 | -16.558626 |
1,039 | Br1C28H33N7O11 | -1 | 1 | biomolecules | 80 | -132,566.987519 | 1.142464 |
1,040 | C33Cl1H55N8O2P1V1 | 2 | 1 | metal_complexes | 101 | -98,615.175061 | 2.905999 |
1,041 | C33Cl1H55N8O2P1V1 | 2 | 1 | metal_complexes | 101 | -98,614.857739 | 3.22332 |
1,042 | B1Be1C16H17N1O5 | 1 | 1 | elytes | 41 | -29,658.75833 | 7.544703 |
1,043 | B1Be1C16H17N1O5 | 1 | 1 | elytes | 41 | -29,651.219988 | 15.083044 |
1,044 | B1Be1C16H17N1O5 | 1 | 1 | elytes | 41 | -29,641.97892 | 24.324112 |
1,045 | B1Be1C16H17N1O5 | 1 | 1 | elytes | 41 | -29,658.414537 | 7.888495 |
1,046 | B1Be1C16H17N1O5 | 1 | 1 | elytes | 41 | -29,656.506228 | 9.796804 |
1,047 | B1Be1C16H17N1O5 | 1 | 1 | elytes | 41 | -29,659.022984 | 7.280048 |
1,048 | C17F6H28Na2O21S2 | 0 | 1 | elytes | 76 | -107,890.080181 | -9.116358 |
1,049 | C17F6H28Na2O21S2 | 0 | 1 | elytes | 76 | -107,890.835631 | -9.871808 |
1,050 | Br1C24F1H31N7O5 | 0 | 1 | biomolecules | 69 | -118,818.271292 | 0.109554 |
1,051 | C27Cl1H37N6O5S3 | 0 | 1 | biomolecules | 79 | -92,806.444173 | -3.788762 |
1,052 | B2Br19C29H49N1O5P1 | 0 | 1 | elytes | 106 | -1,384,047.849893 | -7.562738 |
1,053 | B2Br19C29H49N1O5P1 | 0 | 1 | elytes | 106 | -1,384,039.063515 | 1.223639 |
1,054 | B2Br19C29H49N1O5P1 | 0 | 1 | elytes | 106 | -1,384,033.949222 | 6.337933 |
1,055 | B2Br19C29H49N1O5P1 | 0 | 1 | elytes | 106 | -1,384,027.506778 | 12.780376 |
1,056 | B2Br19C29H49N1O5P1 | 0 | 1 | elytes | 106 | -1,384,043.281768 | -2.994614 |
1,057 | B2Br19C29H49N1O5P1 | 0 | 1 | elytes | 106 | -1,384,046.01253 | -5.725375 |
1,058 | B2C8H25N2O5P2Pb1 | 1 | 1 | elytes | 45 | -47,094.164131 | -2.771899 |
1,059 | B2C8H25N2O5P2Pb1 | 1 | 1 | elytes | 45 | -47,093.55088 | -2.158648 |
1,060 | B2C8H25N2O5P2Pb1 | 1 | 1 | elytes | 45 | -47,094.58155 | -3.189318 |
1,061 | B2C8H25N2O5P2Pb1 | 1 | 1 | elytes | 45 | -47,091.420725 | -0.028493 |
1,062 | B2C8H25N2O5P2Pb1 | 1 | 1 | elytes | 45 | -47,092.796929 | -1.404697 |
1,063 | B2C8H25N2O5P2Pb1 | 1 | 1 | elytes | 45 | -47,086.323256 | 5.068976 |
1,064 | Cl1H28Na1O18 | 0 | 1 | elytes | 48 | -54,243.693509 | -2.025939 |
1,065 | C52F1H68N13O12S1 | 0 | 1 | biomolecules | 147 | -112,520.001845 | -0.683748 |
1,066 | C52F1H68N13O12S1 | 0 | 1 | biomolecules | 147 | -112,527.323773 | -8.005676 |
1,067 | C52F1H68N13O12S1 | 0 | 1 | biomolecules | 147 | -112,524.492447 | -5.17435 |
1,068 | C52F1H68N13O12S1 | 0 | 1 | biomolecules | 147 | -112,518.914582 | 0.403515 |
1,069 | C52F1H68N13O12S1 | 0 | 1 | biomolecules | 147 | -112,520.690736 | -1.372638 |
1,070 | C52F1H68N13O12S1 | 0 | 1 | biomolecules | 147 | -112,520.571161 | -1.253063 |
1,071 | C52F1H68N13O12S1 | 0 | 1 | biomolecules | 147 | -112,527.358841 | -8.040743 |
1,072 | C52F1H68N13O12S1 | 0 | 1 | biomolecules | 147 | -112,522.888241 | -3.570144 |
1,073 | C75H137N23O27 | 0 | 1 | biomolecules | 262 | -169,566.700658 | -22.353422 |
1,074 | C75H137N23O27 | 0 | 1 | biomolecules | 262 | -169,568.933494 | -24.586259 |
1,075 | Al1Br4C27Ca1Cl2F1H56N6O5P1S1 | 3 | 1 | elytes | 105 | -401,141.863292 | 17.521028 |
1,076 | Al1Br4C27Ca1Cl2F1H56N6O5P1S1 | 3 | 1 | elytes | 105 | -401,141.043707 | 18.340612 |
1,077 | Al1Br4C27Ca1Cl2F1H56N6O5P1S1 | 3 | 1 | elytes | 105 | -401,138.184135 | 21.200184 |
1,078 | Al1Br4C27Ca1Cl2F1H56N6O5P1S1 | 3 | 1 | elytes | 105 | -401,128.758642 | 30.625678 |
1,079 | Al1Br4C27Ca1Cl2F1H56N6O5P1S1 | 3 | 1 | elytes | 105 | -401,133.432238 | 25.952082 |
1,080 | Al1Br4C27Ca1Cl2F1H56N6O5P1S1 | 3 | 1 | elytes | 105 | -401,139.644439 | 19.739881 |
1,081 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,581.794584 | -9.804193 |
1,082 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,570.877632 | 1.112759 |
1,083 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,582.850939 | -10.860548 |
1,084 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,581.670807 | -9.680416 |
1,085 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,580.998355 | -9.007963 |
1,086 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,580.446967 | -8.456576 |
1,087 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,580.66628 | -8.675888 |
1,088 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,578.480008 | -6.489617 |
1,089 | C49H134N16O16 | -1 | 2 | elytes | 215 | -109,572.601923 | -0.611532 |
1,090 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,580.419472 | -8.429081 |
1,091 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,578.916237 | -6.925845 |
1,092 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,580.828552 | -8.838161 |
1,093 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,574.334225 | -2.343834 |
1,094 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,577.313308 | -5.322916 |
1,095 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,572.876786 | -0.886395 |
1,096 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,581.072919 | -9.082528 |
1,097 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,580.506055 | -8.515663 |
1,098 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,503.748878 | 68.241514 |
1,099 | C49H134N16O16 | 0 | 1 | elytes | 215 | -109,582.980379 | -10.989987 |
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