sid int64 0 10.4M | source_alex_id int64 1,000k 11.7M | formula stringlengths 1 21 | natoms int64 1 236 | energy_total_eV float64 -15,761.64 -0 | energy_linref_eV float64 -15,686.61 569 |
|---|---|---|---|---|---|
10,000 | 3,299,531 | CsTl6 | 7 | -13.570606 | 0.570461 |
10,001 | 3,299,531 | CsTl6 | 7 | -13.856423 | 0.284643 |
10,002 | 3,299,531 | CsTl6 | 7 | -13.639657 | 0.50141 |
10,003 | 3,299,531 | CsTl6 | 7 | -13.527278 | 0.613789 |
10,004 | 3,299,531 | CsTl6 | 7 | -13.270829 | 0.870237 |
10,005 | 3,299,531 | CsTl6 | 7 | -9.95148 | 4.189586 |
10,006 | 3,299,531 | CsTl6 | 7 | -12.787275 | 1.353792 |
10,007 | 3,299,531 | CsTl6 | 7 | -10.907141 | 3.233926 |
10,008 | 3,299,531 | CsTl6 | 7 | -9.806837 | 4.334229 |
10,009 | 3,287,119 | S3Th2 | 5 | -36.26817 | -4.513941 |
10,010 | 3,287,119 | S3Th2 | 5 | -36.267299 | -4.513071 |
10,011 | 3,298,362 | Co16Nb4 | 20 | -140.747616 | 7.105865 |
10,012 | 3,298,362 | Co16Nb4 | 20 | -140.747389 | 7.106092 |
10,013 | 3,289,706 | Ge4Rb3 | 7 | -22.227353 | 2.165471 |
10,014 | 3,289,706 | Ge4Rb3 | 7 | -22.225831 | 2.166994 |
10,015 | 3,297,374 | Au2Na8 | 10 | -18.583305 | 1.280151 |
10,016 | 3,297,374 | Au2Na8 | 10 | -18.453141 | 1.410314 |
10,017 | 3,288,476 | Au4Na10 | 14 | -29.439753 | 0.320251 |
10,018 | 3,288,476 | Au4Na10 | 14 | -29.325116 | 0.434888 |
10,019 | 3,299,021 | Au2Na10 | 12 | -21.26652 | 1.919239 |
10,020 | 3,299,021 | Au2Na10 | 12 | -21.102353 | 2.083406 |
10,021 | 3,294,349 | Au12Na | 13 | -35.152203 | 5.95442 |
10,022 | 3,294,349 | Au12Na | 13 | -35.15839 | 5.948233 |
10,023 | 3,292,100 | Au4Na5 | 9 | -22.140653 | -0.686405 |
10,024 | 3,292,100 | Au4Na5 | 9 | -22.103394 | -0.649146 |
10,025 | 3,291,718 | Au3Na8 | 11 | -21.757711 | 1.392868 |
10,026 | 3,291,718 | Au3Na8 | 11 | -21.631543 | 1.519035 |
10,027 | 3,291,387 | Au6Na14 | 20 | -42.31335 | 0.665504 |
10,028 | 3,291,387 | Au6Na14 | 20 | -42.137739 | 0.841115 |
10,029 | 3,286,746 | Au8Na12 | 20 | -47.724639 | -1.493842 |
10,030 | 3,286,746 | Au8Na12 | 20 | -47.637674 | -1.406877 |
10,031 | 3,296,769 | Cl3Cs | 4 | -10.210604 | 1.153905 |
10,032 | 3,296,769 | Cl3Cs | 4 | -10.187649 | 1.176861 |
10,033 | 3,292,675 | N4Nd5 | 9 | -59.391484 | 0.798387 |
10,034 | 3,292,675 | N4Nd5 | 9 | -59.340091 | 0.849781 |
10,035 | 3,296,884 | Be6Cu2 | 8 | -30.517051 | -0.140431 |
10,036 | 3,296,884 | Be6Cu2 | 8 | -30.517092 | -0.140472 |
10,037 | 3,299,597 | Au6Zn | 7 | -21.021834 | -0.001447 |
10,038 | 3,299,597 | Au6Zn | 7 | -21.022758 | -0.002371 |
10,039 | 3,298,672 | Au10Zn2 | 12 | -36.176708 | -0.710179 |
10,040 | 3,298,672 | Au10Zn2 | 12 | -36.394195 | -0.927666 |
10,041 | 3,298,672 | Au10Zn2 | 12 | -36.27297 | -0.806441 |
10,042 | 3,298,672 | Au10Zn2 | 12 | -36.130391 | -0.663862 |
10,043 | 3,298,672 | Au10Zn2 | 12 | -35.947848 | -0.481318 |
10,044 | 3,298,672 | Au10Zn2 | 12 | -35.802324 | -0.335794 |
10,045 | 3,298,672 | Au10Zn2 | 12 | -35.576823 | -0.110294 |
10,046 | 3,298,672 | Au10Zn2 | 12 | -35.387927 | 0.078603 |
10,047 | 3,298,672 | Au10Zn2 | 12 | -35.21371 | 0.252819 |
10,048 | 3,298,672 | Au10Zn2 | 12 | -35.082114 | 0.384415 |
10,049 | 3,298,672 | Au10Zn2 | 12 | -34.877719 | 0.588811 |
10,050 | 3,298,672 | Au10Zn2 | 12 | -34.718393 | 0.748136 |
10,051 | 3,298,672 | Au10Zn2 | 12 | -34.545932 | 0.920597 |
10,052 | 3,298,672 | Au10Zn2 | 12 | -34.410312 | 1.056217 |
10,053 | 3,298,672 | Au10Zn2 | 12 | -33.8626 | 1.603929 |
10,054 | 3,298,672 | Au10Zn2 | 12 | -34.300013 | 1.166516 |
10,055 | 3,298,672 | Au10Zn2 | 12 | -34.099029 | 1.3675 |
10,056 | 3,298,672 | Au10Zn2 | 12 | -33.847534 | 1.618996 |
10,057 | 3,298,672 | Au10Zn2 | 12 | -33.700281 | 1.766248 |
10,058 | 3,298,672 | Au10Zn2 | 12 | -33.471667 | 1.994862 |
10,059 | 3,298,672 | Au10Zn2 | 12 | -33.33737 | 2.12916 |
10,060 | 3,298,672 | Au10Zn2 | 12 | -33.168353 | 2.298176 |
10,061 | 3,298,672 | Au10Zn2 | 12 | -32.367267 | 3.099262 |
10,062 | 3,298,672 | Au10Zn2 | 12 | -31.976114 | 3.490415 |
10,063 | 3,298,672 | Au10Zn2 | 12 | -30.654694 | 4.811835 |
10,064 | 3,298,672 | Au10Zn2 | 12 | -28.509769 | 6.95676 |
10,065 | 3,298,672 | Au10Zn2 | 12 | -26.973634 | 8.492896 |
10,066 | 3,298,672 | Au10Zn2 | 12 | -26.076332 | 9.390197 |
10,067 | 3,298,672 | Au10Zn2 | 12 | -25.593632 | 9.872898 |
10,068 | 3,298,672 | Au10Zn2 | 12 | -25.427573 | 10.038956 |
10,069 | 3,298,672 | Au10Zn2 | 12 | -25.279693 | 10.186836 |
10,070 | 3,298,672 | Au10Zn2 | 12 | -25.431453 | 10.035076 |
10,071 | 3,298,672 | Au10Zn2 | 12 | -25.217024 | 10.249505 |
10,072 | 3,298,672 | Au10Zn2 | 12 | -22.304899 | 13.16163 |
10,073 | 3,298,672 | Au10Zn2 | 12 | -25.650356 | 9.816173 |
10,074 | 3,298,672 | Au10Zn2 | 12 | -25.136374 | 10.330155 |
10,075 | 3,298,672 | Au10Zn2 | 12 | -26.949782 | 8.516747 |
10,076 | 3,298,672 | Au10Zn2 | 12 | -23.922181 | 11.544348 |
10,077 | 3,298,672 | Au10Zn2 | 12 | -23.092936 | 12.373594 |
10,078 | 3,298,672 | Au10Zn2 | 12 | -17.726724 | 17.739805 |
10,079 | 3,298,672 | Au10Zn2 | 12 | -13.406282 | 22.060247 |
10,080 | 3,292,360 | Au4Zn5 | 9 | -20.884037 | -1.24729 |
10,081 | 3,292,360 | Au4Zn5 | 9 | -20.833236 | -1.196488 |
10,082 | 3,291,712 | Au8Zn3 | 11 | -29.327768 | 0.862168 |
10,083 | 3,291,712 | Au8Zn3 | 11 | -29.329097 | 0.860838 |
10,084 | 3,293,976 | Co6Ta6 | 12 | -116.381202 | -5.636877 |
10,085 | 3,293,976 | Co6Ta6 | 12 | -116.381193 | -5.636868 |
10,086 | 3,291,688 | Ag8Hg3 | 11 | -20.914568 | -2.072429 |
10,087 | 3,291,688 | Ag8Hg3 | 11 | -20.866606 | -2.024468 |
10,088 | 3,292,894 | Ag5I6 | 11 | -25.356492 | 0.333591 |
10,089 | 3,292,894 | Ag5I6 | 11 | -25.33621 | 0.353874 |
10,090 | 3,294,107 | Ge4Y4 | 8 | -51.313911 | -5.487069 |
10,091 | 3,294,107 | Ge4Y4 | 8 | -51.313449 | -5.486608 |
10,092 | 3,292,810 | Hg6Se5 | 11 | -19.561583 | 5.004451 |
10,093 | 3,292,810 | Hg6Se5 | 11 | -19.532569 | 5.033466 |
10,094 | 3,294,404 | Hg12In | 13 | -3.770376 | -0.027848 |
10,095 | 3,294,404 | Hg12In | 13 | -3.71749 | 0.025038 |
10,096 | 3,288,168 | Ge4Sr10 | 14 | -41.251528 | 2.305922 |
10,097 | 3,288,168 | Ge4Sr10 | 14 | -41.25148 | 2.305971 |
10,098 | 3,297,314 | Ag8Hg2 | 10 | -21.970022 | -3.211341 |
10,099 | 3,297,314 | Ag8Hg2 | 10 | -21.924672 | -3.165991 |
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