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 |
|---|---|---|---|---|---|---|---|
900 | C25H84I2N2O17P2Sb1 | -1 | 1 | elytes | 133 | -106,389.34313 | -7.363902 |
901 | C25H84I2N2O17P2Sb1 | -1 | 1 | elytes | 133 | -106,389.23791 | -7.258682 |
902 | C25H84I2N2O17P2Sb1 | -1 | 1 | elytes | 133 | -106,387.230177 | -5.250949 |
903 | C25H84I2N2O17P2Sb1 | -1 | 1 | elytes | 133 | -106,388.560685 | -6.581457 |
904 | B1Br2C43H92I2N8O7 | 1 | 1 | elytes | 155 | -229,274.585698 | 12.13716 |
905 | B1Br2C43H92I2N8O7 | 1 | 1 | elytes | 155 | -229,289.282708 | -2.55985 |
906 | B1Br2C43H92I2N8O7 | 1 | 1 | elytes | 155 | -229,283.674678 | 3.04818 |
907 | B1Br2C43H92I2N8O7 | 1 | 1 | elytes | 155 | -229,288.867338 | -2.14448 |
908 | B1Br2C43H92I2N8O7 | 1 | 1 | elytes | 155 | -229,287.360858 | -0.638 |
909 | B1Br2C43H92I2N8O7 | 1 | 1 | elytes | 155 | -229,288.216276 | -1.493418 |
910 | Br45C33F3H33N2O2 | 1 | 1 | elytes | 118 | -3,201,879.117354 | 5.525168 |
911 | Br45C33F3H33N2O2 | 1 | 1 | elytes | 118 | -3,201,859.58936 | 25.053162 |
912 | Br45C33F3H33N2O2 | 1 | 1 | elytes | 118 | -3,201,871.110155 | 13.532367 |
913 | Br45C33F3H33N2O2 | 1 | 1 | elytes | 118 | -3,201,882.912937 | 1.729586 |
914 | Br45C33F3H33N2O2 | 1 | 1 | elytes | 118 | -3,201,884.187173 | 0.455349 |
915 | Br45C33F3H33N2O2 | 1 | 1 | elytes | 118 | -3,201,883.710055 | 0.932467 |
916 | C45H103O19Sr1 | 2 | 2 | elytes | 168 | -88,048.248667 | 7.647578 |
917 | C45H103O19Sr1 | 1 | 1 | elytes | 168 | -88,060.000187 | -4.103942 |
918 | C45H103O19Sr1 | 1 | 1 | elytes | 168 | -88,057.094588 | -1.198343 |
919 | C45H103O19Sr1 | 1 | 1 | elytes | 168 | -88,050.34405 | 5.552196 |
920 | C45H103O19Sr1 | 1 | 1 | elytes | 168 | -88,061.35091 | -5.454665 |
921 | C17Cl1F1H45N1O7S1Si1 | 0 | 1 | elytes | 74 | -68,134.545933 | -4.025376 |
922 | C17Cl1F1H45N1O7S1Si1 | 0 | 1 | elytes | 74 | -68,129.788444 | 0.732112 |
923 | C17Cl1F1H45N1O7S1Si1 | 0 | 1 | elytes | 74 | -68,133.140018 | -2.619461 |
924 | C17Cl1F1H45N1O7S1Si1 | 0 | 1 | elytes | 74 | -68,134.487816 | -3.96726 |
925 | C17Cl1F1H45N1O7S1Si1 | 0 | 1 | elytes | 74 | -68,133.970493 | -3.449936 |
926 | C17Cl1F1H45N1O7S1Si1 | 0 | 1 | elytes | 74 | -68,134.348842 | -3.828285 |
927 | C14H26N1O9P2S1 | 1 | 1 | elytes | 53 | -64,262.533387 | 8.358506 |
928 | C14H26N1O9P2S1 | 1 | 1 | elytes | 53 | -64,260.275762 | 10.616131 |
929 | C14H26N1O9P2S1 | 1 | 1 | elytes | 53 | -64,262.838144 | 8.053749 |
930 | C14H26N1O9P2S1 | 1 | 1 | elytes | 53 | -64,261.7412 | 9.150694 |
931 | C14H26N1O9P2S1 | 1 | 1 | elytes | 53 | -64,262.242524 | 8.649369 |
932 | C14H26N1O9P2S1 | 1 | 1 | elytes | 53 | -64,262.74655 | 8.145343 |
933 | C48H54N9O4Rb1S1 | 0 | 1 | metal_complexes | 117 | -83,742.454217 | -3.889916 |
934 | C48H54N9O4Rb1S1 | 0 | 1 | metal_complexes | 117 | -83,742.175986 | -3.611685 |
935 | C48H54N9O4Rb1S1 | 0 | 1 | metal_complexes | 117 | -83,741.840322 | -3.276021 |
936 | C48H54N9O4Rb1S1 | 0 | 1 | metal_complexes | 117 | -83,742.353628 | -3.789327 |
937 | Br1C27F1H41N5O11 | 0 | 1 | biomolecules | 86 | -131,399.922409 | -4.67632 |
938 | C57H90N14O18S1 | 0 | 1 | biomolecules | 180 | -129,120.693153 | -4.600924 |
939 | C57H90N14O18S1 | 0 | 1 | biomolecules | 180 | -129,122.269669 | -6.17744 |
940 | C87H74N4O13P1 | 1 | 1 | elytes | 179 | -133,278.222536 | 9.511027 |
941 | C87H74N4O13P1 | 1 | 1 | elytes | 179 | -133,267.262601 | 20.470961 |
942 | C87H74N4O13P1 | 1 | 1 | elytes | 179 | -133,280.486945 | 7.246617 |
943 | C87H74N4O13P1 | 1 | 1 | elytes | 179 | -133,280.968578 | 6.764985 |
944 | C87H74N4O13P1 | 1 | 1 | elytes | 179 | -133,274.127752 | 13.60581 |
945 | C87H74N4O13P1 | 1 | 1 | elytes | 179 | -133,281.744664 | 5.988899 |
946 | C38H62N15O9S2 | 1 | 1 | biomolecules | 126 | -102,855.766709 | 2.5784 |
947 | C38H62N15O9S2 | 1 | 1 | biomolecules | 126 | -102,858.529991 | -0.184882 |
948 | C57H93N9O15S1 | 0 | 1 | biomolecules | 175 | -115,572.727014 | -4.067042 |
949 | C57H93N9O15S1 | -2 | 1 | biomolecules | 175 | -115,580.274569 | -11.614597 |
950 | C27F1H75N15O16P4Ti2 | -1 | 7 | elytes | 140 | -170,420.389002 | 1.307519 |
951 | C39H52N12O19 | -2 | 1 | biomolecules | 122 | -98,070.134992 | 2.0752 |
952 | C39H52N12O19 | -2 | 1 | biomolecules | 122 | -98,073.440197 | -1.230005 |
953 | C20H43N1O12S3 | 0 | 1 | elytes | 79 | -80,003.026483 | -4.832902 |
954 | C20H43N1O12S3 | 0 | 1 | elytes | 79 | -80,002.129302 | -3.93572 |
955 | C20H43N1O12S3 | 0 | 1 | elytes | 79 | -80,003.195882 | -5.0023 |
956 | C20H43N1O12S3 | 0 | 1 | elytes | 79 | -79,995.087394 | 3.106188 |
957 | C20H43N1O12S3 | 0 | 1 | elytes | 79 | -80,002.71816 | -4.524578 |
958 | C20H43N1O12S3 | 0 | 1 | elytes | 79 | -79,999.527239 | -1.333658 |
959 | C46F1H58N9O10 | -2 | 1 | biomolecules | 124 | -85,254.432812 | -9.900939 |
960 | C46F1H58N9O10 | 0 | 1 | biomolecules | 124 | -85,247.596838 | -3.064965 |
961 | C46F1H58N9O10 | 0 | 1 | biomolecules | 124 | -85,250.689468 | -6.157595 |
962 | C46F1H58N9O10 | 0 | 1 | biomolecules | 124 | -85,247.552289 | -3.020417 |
963 | C46F1H58N9O10 | 0 | 1 | biomolecules | 124 | -85,247.155387 | -2.623514 |
964 | C46F1H58N9O10 | 0 | 1 | biomolecules | 124 | -85,245.771245 | -1.239372 |
965 | C46F1H58N9O10 | 0 | 1 | biomolecules | 124 | -85,249.157503 | -4.62563 |
966 | C46F1H58N9O10 | 0 | 1 | biomolecules | 124 | -85,246.108813 | -1.57694 |
967 | C84H138N30O37P2 | -2 | 1 | biomolecules | 291 | -228,416.7616 | -31.275656 |
968 | C84H138N30O37P2 | -2 | 1 | biomolecules | 291 | -228,416.616196 | -31.130252 |
969 | C84H138N30O37P2 | -2 | 1 | biomolecules | 291 | -228,409.009691 | -23.523747 |
970 | C84H138N30O37P2 | -2 | 1 | biomolecules | 291 | -228,410.464347 | -24.978403 |
971 | C23F5Ga1H33N7O2P1S1 | -1 | 1 | elytes | 73 | -125,001.170843 | -8.585475 |
972 | C23F5Ga1H33N7O2P1S1 | -1 | 1 | elytes | 73 | -124,999.310788 | -6.725421 |
973 | C23F5Ga1H33N7O2P1S1 | -1 | 1 | elytes | 73 | -125,000.684073 | -8.098706 |
974 | C23F5Ga1H33N7O2P1S1 | -1 | 1 | elytes | 73 | -124,995.02478 | -2.439412 |
975 | C23F5Ga1H33N7O2P1S1 | -1 | 1 | elytes | 73 | -125,001.362405 | -8.777037 |
976 | C23F5Ga1H33N7O2P1S1 | -1 | 1 | elytes | 73 | -124,985.885966 | 6.699401 |
977 | Br1C68H85O1P3S2Ti1 | 1 | 1 | metal_complexes | 161 | -216,636.622641 | -10.518467 |
978 | Br1C68H85O1P3S2Ti1 | 1 | 1 | metal_complexes | 161 | -216,636.798197 | -10.694022 |
979 | Br1C68H85O1P3S2Ti1 | 1 | 1 | metal_complexes | 161 | -216,637.447186 | -11.343011 |
980 | Br1C68H85O1P3S2Ti1 | 1 | 1 | metal_complexes | 161 | -216,636.912928 | -10.808753 |
981 | Br1C68H85O1P3S2Ti1 | 1 | 1 | metal_complexes | 161 | -216,637.095488 | -10.991313 |
982 | C68H91N19O15 | 0 | 1 | biomolecules | 193 | -131,012.719657 | 2.097801 |
983 | C68H91N19O15 | 0 | 1 | biomolecules | 193 | -131,019.874981 | -5.057522 |
984 | C16F1H16N2O10P2S1 | -1 | 1 | elytes | 48 | -72,435.106817 | 5.905787 |
985 | C16F1H16N2O10P2S1 | -1 | 1 | elytes | 48 | -72,433.834893 | 7.177711 |
986 | C16F1H16N2O10P2S1 | -1 | 1 | elytes | 48 | -72,432.216259 | 8.796345 |
987 | C16F1H16N2O10P2S1 | -1 | 1 | elytes | 48 | -72,429.111576 | 11.901028 |
988 | C16F1H16N2O10P2S1 | -1 | 1 | elytes | 48 | -72,436.090371 | 4.922234 |
989 | C16F1H16N2O10P2S1 | -1 | 1 | elytes | 48 | -72,435.689141 | 5.323464 |
990 | C93H154N23O23S2 | -1 | 1 | biomolecules | 295 | -201,992.663682 | -29.031214 |
991 | C93H154N23O23S2 | -1 | 1 | biomolecules | 295 | -201,983.372486 | -19.740017 |
992 | B2C30Cl1F5H48N2O15 | 0 | 1 | elytes | 103 | -93,047.456908 | -2.587547 |
993 | B2C30Cl1F5H48N2O15 | 0 | 1 | elytes | 103 | -93,035.867944 | 9.001417 |
994 | B2C30Cl1F5H48N2O15 | 0 | 1 | elytes | 103 | -93,046.739856 | -1.870495 |
995 | B2C30Cl1F5H48N2O15 | 0 | 1 | elytes | 103 | -93,045.898225 | -1.028865 |
996 | B2C30Cl1F5H48N2O15 | 0 | 1 | elytes | 103 | -93,047.194872 | -2.325511 |
997 | B2C30Cl1F5H48N2O15 | 0 | 1 | elytes | 103 | -93,042.578574 | 2.290787 |
998 | C29F2H85K6O21P1 | 0 | 1 | elytes | 144 | -187,135.446431 | -37.182859 |
999 | C29F2H85K6O21P1 | 0 | 1 | elytes | 144 | -187,135.843691 | -37.580118 |
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