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 |
|---|---|---|---|---|---|
1,900 | 3,295,937 | Pt2W | 3 | -25.54949 | -0.684091 |
1,901 | 3,295,937 | Pt2W | 3 | -25.498269 | -0.63287 |
1,902 | 3,295,937 | Pt2W | 3 | -25.455625 | -0.590226 |
1,903 | 3,295,937 | Pt2W | 3 | -25.337585 | -0.472186 |
1,904 | 3,295,937 | Pt2W | 3 | -25.284541 | -0.419142 |
1,905 | 3,295,937 | Pt2W | 3 | -25.164391 | -0.298992 |
1,906 | 3,295,937 | Pt2W | 3 | -25.033979 | -0.16858 |
1,907 | 3,295,937 | Pt2W | 3 | -24.98394 | -0.118542 |
1,908 | 3,295,937 | Pt2W | 3 | -24.913961 | -0.048562 |
1,909 | 3,295,937 | Pt2W | 3 | -24.869751 | -0.004352 |
1,910 | 3,295,937 | Pt2W | 3 | -24.824397 | 0.041002 |
1,911 | 3,295,937 | Pt2W | 3 | -24.78067 | 0.084729 |
1,912 | 3,295,937 | Pt2W | 3 | -24.735551 | 0.129848 |
1,913 | 3,295,937 | Pt2W | 3 | -24.699265 | 0.166134 |
1,914 | 3,295,937 | Pt2W | 3 | -24.658182 | 0.207217 |
1,915 | 3,295,937 | Pt2W | 3 | -24.623015 | 0.242384 |
1,916 | 3,295,937 | Pt2W | 3 | -24.592951 | 0.272448 |
1,917 | 3,295,937 | Pt2W | 3 | -24.548452 | 0.316947 |
1,918 | 3,295,937 | Pt2W | 3 | -24.518441 | 0.346958 |
1,919 | 3,295,937 | Pt2W | 3 | -24.459769 | 0.40563 |
1,920 | 3,295,937 | Pt2W | 3 | -24.429136 | 0.436262 |
1,921 | 3,295,937 | Pt2W | 3 | -24.416826 | 0.448572 |
1,922 | 3,298,227 | Bi8Ru2 | 10 | -47.604081 | 2.362261 |
1,923 | 3,298,227 | Bi8Ru2 | 10 | -47.602051 | 2.36429 |
1,924 | 3,285,640 | Ag13Pt2 | 15 | -49.027813 | -5.610687 |
1,925 | 3,285,640 | Ag13Pt2 | 15 | -49.027813 | -5.610687 |
1,926 | 3,296,072 | Bi2Pd6 | 8 | -39.871639 | 1.286511 |
1,927 | 3,296,072 | Bi2Pd6 | 8 | -39.871909 | 1.286241 |
1,928 | 3,285,684 | F13Sn2 | 15 | -53.359555 | 21.403456 |
1,929 | 3,285,684 | F13Sn2 | 15 | -53.180034 | 21.582977 |
1,930 | 3,285,684 | F13Sn2 | 15 | -52.971266 | 21.791745 |
1,931 | 3,285,684 | F13Sn2 | 15 | -52.499972 | 22.263039 |
1,932 | 3,285,684 | F13Sn2 | 15 | -52.337197 | 22.425814 |
1,933 | 3,285,684 | F13Sn2 | 15 | -52.07463 | 22.688381 |
1,934 | 3,285,684 | F13Sn2 | 15 | -51.752679 | 23.010332 |
1,935 | 3,285,684 | F13Sn2 | 15 | -51.02991 | 23.733101 |
1,936 | 3,287,288 | Bi6Rh4 | 10 | -53.981384 | 0.643005 |
1,937 | 3,287,288 | Bi6Rh4 | 10 | -53.978088 | 0.646302 |
1,938 | 3,289,911 | Pt4Rh3 | 7 | -46.365597 | 3.208082 |
1,939 | 3,289,911 | Pt4Rh3 | 7 | -46.365644 | 3.208035 |
1,940 | 3,292,571 | Bi5Pd4 | 9 | -41.735852 | 0.211202 |
1,941 | 3,292,571 | Bi5Pd4 | 9 | -41.730141 | 0.216913 |
1,942 | 3,289,183 | Pt13Rh3 | 16 | -100.206638 | 8.791815 |
1,943 | 3,289,183 | Pt13Rh3 | 16 | -100.208786 | 8.789666 |
1,944 | 3,294,244 | Bi2Sb2 | 4 | -15.857176 | 0.819192 |
1,945 | 3,294,244 | Bi2Sb2 | 4 | -15.857176 | 0.819192 |
1,946 | 3,298,627 | PbSn5 | 6 | -23.387908 | 0.589346 |
1,947 | 3,298,627 | PbSn5 | 6 | -23.383782 | 0.593472 |
1,948 | 3,294,719 | PbSn2 | 3 | -11.615879 | 0.105627 |
1,949 | 3,294,719 | PbSn2 | 3 | -11.595045 | 0.126461 |
1,950 | 3,294,886 | F4Sn2 | 6 | -29.082138 | -0.421636 |
1,951 | 3,294,886 | F4Sn2 | 6 | -29.015248 | -0.354745 |
1,952 | 3,294,886 | F4Sn2 | 6 | -28.920053 | -0.25955 |
1,953 | 3,294,886 | F4Sn2 | 6 | -28.829242 | -0.168739 |
1,954 | 3,294,886 | F4Sn2 | 6 | -28.62085 | 0.039653 |
1,955 | 3,287,071 | S6Sn4 | 10 | -44.254671 | 4.847237 |
1,956 | 3,287,071 | S6Sn4 | 10 | -44.246188 | 4.85572 |
1,957 | 3,289,652 | Fe6Ge8 | 14 | -84.022025 | 3.186812 |
1,958 | 3,289,652 | Fe6Ge8 | 14 | -83.879641 | 3.329196 |
1,959 | 3,289,652 | Fe6Ge8 | 14 | -83.733553 | 3.475285 |
1,960 | 3,289,652 | Fe6Ge8 | 14 | -83.528075 | 3.680762 |
1,961 | 3,289,652 | Fe6Ge8 | 14 | -83.337722 | 3.871116 |
1,962 | 3,289,652 | Fe6Ge8 | 14 | -83.193076 | 4.015761 |
1,963 | 3,289,652 | Fe6Ge8 | 14 | -82.969115 | 4.239723 |
1,964 | 3,289,652 | Fe6Ge8 | 14 | -82.805134 | 4.403704 |
1,965 | 3,289,652 | Fe6Ge8 | 14 | -82.62488 | 4.583958 |
1,966 | 3,289,652 | Fe6Ge8 | 14 | -82.366093 | 4.842744 |
1,967 | 3,289,652 | Fe6Ge8 | 14 | -82.163678 | 5.045159 |
1,968 | 3,289,652 | Fe6Ge8 | 14 | -81.810599 | 5.398239 |
1,969 | 3,289,652 | Fe6Ge8 | 14 | -81.628242 | 5.580595 |
1,970 | 3,289,652 | Fe6Ge8 | 14 | -81.479088 | 5.729749 |
1,971 | 3,289,652 | Fe6Ge8 | 14 | -81.140901 | 6.067936 |
1,972 | 3,289,652 | Fe6Ge8 | 14 | -81.323502 | 5.885335 |
1,973 | 3,289,652 | Fe6Ge8 | 14 | -80.973146 | 6.235692 |
1,974 | 3,289,652 | Fe6Ge8 | 14 | -80.781572 | 6.427265 |
1,975 | 3,289,652 | Fe6Ge8 | 14 | -80.499275 | 6.709562 |
1,976 | 3,289,940 | Pd4Sn3 | 7 | -35.833252 | -1.414477 |
1,977 | 3,289,940 | Pd4Sn3 | 7 | -35.827016 | -1.40824 |
1,978 | 3,292,330 | Bi4S5 | 9 | -35.826387 | 7.301593 |
1,979 | 3,292,330 | Bi4S5 | 9 | -35.825181 | 7.302799 |
1,980 | 3,288,135 | Rh4Sn6 | 10 | -57.244167 | -1.849112 |
1,981 | 3,288,135 | Rh4Sn6 | 10 | -57.243403 | -1.848348 |
1,982 | 3,293,297 | Bi7Pd5 | 12 | -55.301943 | 0.099478 |
1,983 | 3,293,297 | Bi7Pd5 | 12 | -55.295379 | 0.106043 |
1,984 | 3,291,651 | Pd8Sn3 | 11 | -54.765654 | 1.816148 |
1,985 | 3,291,651 | Pd8Sn3 | 11 | -54.748477 | 1.833325 |
1,986 | 3,293,760 | Bi2Te2 | 4 | -13.966159 | 1.793098 |
1,987 | 3,293,760 | Bi2Te2 | 4 | -13.966022 | 1.793235 |
1,988 | 3,297,403 | Fe2Ir8 | 10 | -86.305447 | 1.000801 |
1,989 | 3,297,403 | Fe2Ir8 | 10 | -72.606865 | 14.699383 |
1,990 | 3,297,403 | Fe2Ir8 | 10 | -84.582258 | 2.72399 |
1,991 | 3,297,130 | Ru2Sn6 | 8 | -43.094495 | -0.2711 |
1,992 | 3,297,130 | Ru2Sn6 | 8 | -43.094541 | -0.271146 |
1,993 | 3,300,459 | Fe8Ge | 9 | -72.047934 | -4.657324 |
1,994 | 3,300,459 | Fe8Ge | 9 | -72.478302 | -5.087691 |
1,995 | 3,300,459 | Fe8Ge | 9 | -72.333399 | -4.942788 |
1,996 | 3,300,459 | Fe8Ge | 9 | -71.715906 | -4.325296 |
1,997 | 3,300,459 | Fe8Ge | 9 | -70.266824 | -2.876214 |
1,998 | 3,300,459 | Fe8Ge | 9 | -67.124128 | 0.266483 |
1,999 | 3,300,459 | Fe8Ge | 9 | -67.268231 | 0.12238 |
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