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 |
|---|---|---|---|---|---|---|---|
700 | Br3C27H40N1Nb1O14S1 | -1 | 1 | elytes | 87 | -281,313.550457 | -5.146911 |
701 | Br3C27H40N1Nb1O14S1 | -1 | 1 | elytes | 87 | -281,313.158184 | -4.754638 |
702 | Br2C12Cl12H22N3 | 1 | 1 | elytes | 51 | -307,617.953547 | 2.689548 |
703 | Br2C12Cl12H22N3 | 1 | 1 | elytes | 51 | -307,616.024826 | 4.618269 |
704 | Br2C12Cl12H22N3 | 1 | 1 | elytes | 51 | -307,612.126608 | 8.516487 |
705 | Br2C12Cl12H22N3 | 1 | 1 | elytes | 51 | -307,616.79486 | 3.848235 |
706 | Br2C12Cl12H22N3 | 1 | 1 | elytes | 51 | -307,614.608666 | 6.034429 |
707 | Br2C12Cl12H22N3 | 1 | 1 | elytes | 51 | -307,617.42272 | 3.220375 |
708 | C33F2H83N11O22S2 | 1 | 2 | elytes | 153 | -124,071.631421 | 30.05129 |
709 | C23F6H56N2O13S9 | 0 | 1 | elytes | 109 | -168,169.491059 | -0.51331 |
710 | C23F6H56N2O13S9 | 0 | 1 | elytes | 109 | -168,172.108991 | -3.131242 |
711 | C23F6H56N2O13S9 | 0 | 1 | elytes | 109 | -168,164.524228 | 4.45352 |
712 | C23F6H56N2O13S9 | 0 | 1 | elytes | 109 | -168,173.300084 | -4.322336 |
713 | C23F6H56N2O13S9 | 0 | 1 | elytes | 109 | -168,172.823498 | -3.84575 |
714 | C23F6H56N2O13S9 | 0 | 1 | elytes | 109 | -168,173.583484 | -4.605735 |
715 | C61H65N10O14 | -1 | 1 | biomolecules | 150 | -107,882.089354 | -4.223516 |
716 | C32H63N18O12 | 1 | 1 | biomolecules | 125 | -85,592.977692 | 3.056976 |
717 | Br1C15F1H37N2O9P2 | 1 | 1 | elytes | 67 | -128,886.005009 | 12.888225 |
718 | Br1C15F1H37N2O9P2 | 1 | 1 | elytes | 67 | -128,888.410385 | 10.482848 |
719 | Br1C15F1H37N2O9P2 | 1 | 1 | elytes | 67 | -128,887.483156 | 11.410077 |
720 | Br1C15F1H37N2O9P2 | 1 | 1 | elytes | 67 | -128,888.594015 | 10.299219 |
721 | Br1C15F1H37N2O9P2 | 1 | 1 | elytes | 67 | -128,883.850472 | 15.042761 |
722 | Br1C15F1H37N2O9P2 | 1 | 1 | elytes | 67 | -128,888.084105 | 10.809129 |
723 | Al1C14F16H14I1N1O3S2 | -1 | 1 | elytes | 52 | -102,224.735822 | -11.575064 |
724 | Al1C14F16H14I1N1O3S2 | -1 | 1 | elytes | 52 | -102,222.506558 | -9.3458 |
725 | Al1C14F16H14I1N1O3S2 | -1 | 1 | elytes | 52 | -102,227.565652 | -14.404894 |
726 | Al1C14F16H14I1N1O3S2 | -1 | 1 | elytes | 52 | -102,226.190517 | -13.029759 |
727 | Al1C14F16H14I1N1O3S2 | -1 | 1 | elytes | 52 | -102,227.122437 | -13.961679 |
728 | Al1C14F16H14I1N1O3S2 | -1 | 1 | elytes | 52 | -102,228.077706 | -14.916947 |
729 | C39F3H85N6O11P1 | 1 | 1 | elytes | 145 | -90,704.923832 | 12.012911 |
730 | C39F3H85N6O11P1 | 1 | 1 | elytes | 145 | -90,710.90041 | 6.036333 |
731 | C39F3H85N6O11P1 | 1 | 1 | elytes | 145 | -90,709.881899 | 7.054844 |
732 | C39F3H85N6O11P1 | 1 | 1 | elytes | 145 | -90,708.879961 | 8.056782 |
733 | C39F3H85N6O11P1 | 1 | 1 | elytes | 145 | -90,699.682176 | 17.254567 |
734 | C39F3H85N6O11P1 | 1 | 1 | elytes | 145 | -90,710.450603 | 6.48614 |
735 | C84H135I4N19O24 | -2 | 1 | biomolecules | 266 | -199,171.794863 | -32.904184 |
736 | C84H135I4N19O24 | -2 | 1 | biomolecules | 266 | -199,163.888419 | -24.997741 |
737 | C73H133N17O16 | 0 | 1 | biomolecules | 239 | -135,933.816487 | 4.554393 |
738 | C51F1H53N1 | -1 | 1 | elytes | 106 | -57,952.612088 | -2.973314 |
739 | C51F1H53N1 | -1 | 1 | elytes | 106 | -57,952.119119 | -2.480346 |
740 | C51F1H53N1 | -1 | 1 | elytes | 106 | -57,952.528631 | -2.889858 |
741 | C51F1H53N1 | -1 | 1 | elytes | 106 | -57,950.878951 | -1.240178 |
742 | C51F1H53N1 | -1 | 1 | elytes | 106 | -57,952.750147 | -3.111373 |
743 | C51F1H53N1 | -1 | 1 | elytes | 106 | -57,952.430653 | -2.79188 |
744 | Br1C48Cl1F4H106I1N8O1P2 | 1 | 1 | elytes | 172 | -185,569.634478 | -8.177123 |
745 | Br1C48Cl1F4H106I1N8O1P2 | 1 | 1 | elytes | 172 | -185,568.66252 | -7.205165 |
746 | Br1C48Cl1F4H106I1N8O1P2 | 1 | 1 | elytes | 172 | -185,564.632905 | -3.17555 |
747 | Br1C48Cl1F4H106I1N8O1P2 | 1 | 1 | elytes | 172 | -185,570.036069 | -8.578714 |
748 | Br1C48Cl1F4H106I1N8O1P2 | 1 | 1 | elytes | 172 | -185,555.791176 | 5.666179 |
749 | Br1C48Cl1F4H106I1N8O1P2 | 1 | 1 | elytes | 172 | -185,570.172528 | -8.715173 |
750 | C48Cl1H33O9 | 0 | 1 | elytes | 91 | -81,261.010922 | 1.960347 |
751 | C48Cl1H33O9 | 0 | 1 | elytes | 91 | -81,263.00785 | -0.036582 |
752 | C48Cl1H33O9 | 0 | 1 | elytes | 91 | -81,258.559017 | 4.412251 |
753 | C48Cl1H33O9 | 0 | 1 | elytes | 91 | -81,263.411348 | -0.44008 |
754 | C48Cl1H33O9 | 0 | 1 | elytes | 91 | -81,263.251871 | -0.280603 |
755 | C48Cl1H33O9 | 0 | 1 | elytes | 91 | -81,262.591383 | 0.379885 |
756 | C21Ca1H37I1N3O1Si3 | 1 | 1 | metal_complexes | 67 | -79,068.444176 | -1.285283 |
757 | C21Ca1H37I1N3O1Si3 | 1 | 1 | metal_complexes | 67 | -79,068.55903 | -1.400137 |
758 | C21Ca1H37I1N3O1Si3 | 1 | 1 | metal_complexes | 67 | -79,068.656867 | -1.497974 |
759 | C21Ca1H37I1N3O1Si3 | 1 | 1 | metal_complexes | 67 | -79,068.09956 | -0.940667 |
760 | C21Ca1H37I1N3O1Si3 | 1 | 1 | metal_complexes | 67 | -79,068.606164 | -1.447272 |
761 | C24F17H39N3O3 | 1 | 1 | elytes | 86 | -82,322.912089 | 1.288814 |
762 | C24F17H39N3O3 | 1 | 1 | elytes | 86 | -82,322.573845 | 1.627058 |
763 | C24F17H39N3O3 | 1 | 1 | elytes | 86 | -82,317.209081 | 6.991822 |
764 | C24F17H39N3O3 | 1 | 1 | elytes | 86 | -82,305.865983 | 18.33492 |
765 | C24F17H39N3O3 | 1 | 1 | elytes | 86 | -82,322.513986 | 1.686917 |
766 | C24F17H39N3O3 | 1 | 1 | elytes | 86 | -82,321.990835 | 2.210068 |
767 | Al1C16Ca2F11H30I1N2Na1O19P3S2 | 1 | 1 | elytes | 88 | -194,361.756707 | 2.290312 |
768 | Al1C16Ca2F11H30I1N2Na1O19P3S2 | 1 | 1 | elytes | 88 | -194,366.835896 | -2.788877 |
769 | Al1C16Ca2F11H30I1N2Na1O19P3S2 | 1 | 1 | elytes | 88 | -194,376.086855 | -12.039835 |
770 | Al1C16Ca2F11H30I1N2Na1O19P3S2 | 1 | 1 | elytes | 88 | -194,370.889284 | -6.842265 |
771 | Al1C16Ca2F11H30I1N2Na1O19P3S2 | 1 | 1 | elytes | 88 | -194,377.548779 | -13.50176 |
772 | Al1C16Ca2F11H30I1N2Na1O19P3S2 | 1 | 1 | elytes | 88 | -194,374.604253 | -10.557234 |
773 | Br2C17F8H28N5O2P1 | 0 | 1 | elytes | 63 | -200,737.752751 | 2.301149 |
774 | Br2C17F8H28N5O2P1 | 0 | 1 | elytes | 63 | -200,726.063751 | 13.990149 |
775 | Br2C17F8H28N5O2P1 | 0 | 1 | elytes | 63 | -200,732.759074 | 7.294826 |
776 | C23F16H24N4O6S1 | 0 | 1 | elytes | 74 | -96,777.666331 | 21.016733 |
777 | C23F16H24N4O6S1 | 0 | 1 | elytes | 74 | -96,798.141411 | 0.541652 |
778 | C23F16H24N4O6S1 | 0 | 1 | elytes | 74 | -96,797.945274 | 0.73779 |
779 | C23F16H24N4O6S1 | 0 | 1 | elytes | 74 | -96,796.616622 | 2.066442 |
780 | C23F16H24N4O6S1 | 0 | 1 | elytes | 74 | -96,790.540292 | 8.142772 |
781 | C39Cl1F2H49N9O12S1 | -1 | 1 | biomolecules | 113 | -108,014.724822 | -4.053915 |
782 | C50Cl1H67N8O12S3 | 0 | 1 | biomolecules | 141 | -134,452.123867 | -0.455343 |
783 | C51F1H79N10O11S1 | 0 | 1 | biomolecules | 153 | -105,144.158327 | -5.32145 |
784 | C29Cd1H77N31O22 | -2 | 1 | elytes | 160 | -127,119.475418 | 2.012746 |
785 | C36Cl1H60N13O8 | 0 | 1 | biomolecules | 118 | -86,581.744296 | -5.779178 |
786 | C36Cl1H60N13O8 | 2 | 1 | biomolecules | 118 | -86,568.849462 | 7.115655 |
787 | C36Cl1H60N13O8 | 0 | 1 | biomolecules | 118 | -86,579.227404 | -3.262287 |
788 | C36Cl1H60N13O8 | 2 | 1 | biomolecules | 118 | -86,569.122415 | 6.842703 |
789 | C68H119N15O18S2 | 0 | 1 | biomolecules | 222 | -153,333.423599 | -20.015937 |
790 | C36F1H52N12O9S1 | -1 | 1 | biomolecules | 111 | -88,037.674496 | -2.197805 |
791 | C36F1H52N12O9S1 | 1 | 1 | biomolecules | 111 | -88,036.198483 | -0.721792 |
792 | C36F1H52N12O9S1 | 1 | 1 | biomolecules | 111 | -88,037.010962 | -1.534271 |
793 | C36F1H52N12O9S1 | -1 | 1 | biomolecules | 111 | -88,038.912182 | -3.435491 |
794 | C32F2H48N8O8S1 | 0 | 1 | biomolecules | 99 | -78,531.488202 | -0.641012 |
795 | C32F2H48N8O8S1 | 0 | 1 | biomolecules | 99 | -78,531.566712 | -0.719522 |
796 | C32F2H48N8O8S1 | 0 | 1 | biomolecules | 99 | -78,533.089706 | -2.242515 |
797 | C32F2H48N8O8S1 | 0 | 1 | biomolecules | 99 | -78,533.276534 | -2.429344 |
798 | C39H56N7O15S1 | -1 | 1 | biomolecules | 118 | -93,330.615087 | -2.710472 |
799 | C39H56N7O15S1 | -1 | 1 | biomolecules | 118 | -93,331.674805 | -3.770191 |
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