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 |
|---|---|---|---|---|---|
0 | 3,285,455 | Ag13Cd2 | 15 | -38.892905 | -7.062274 |
1 | 3,285,455 | Ag13Cd2 | 15 | -38.896837 | -7.066206 |
2 | 3,290,242 | Al6Ho8 | 14 | -63.43518 | -3.005703 |
3 | 3,290,242 | Al6Ho8 | 14 | -63.435051 | -3.005574 |
4 | 3,287,487 | Ga6Pd9 | 15 | -73.320978 | -3.662018 |
5 | 3,287,487 | Ga6Pd9 | 15 | -73.325315 | -3.666355 |
6 | 3,287,244 | Ga12Pt8 | 20 | -94.598946 | -2.192623 |
7 | 3,287,244 | Ga12Pt8 | 20 | -94.590518 | -2.184195 |
8 | 3,287,135 | Ag9Ga6 | 15 | -43.22489 | -2.517001 |
9 | 3,287,135 | Ag9Ga6 | 15 | -43.23072 | -2.522832 |
10 | 3,285,864 | Ga13Ir2 | 15 | -59.417812 | 1.395915 |
11 | 3,285,864 | Ga13Ir2 | 15 | -59.407842 | 1.405886 |
12 | 3,285,861 | Au13Ga2 | 15 | -49.136473 | 0.193506 |
13 | 3,285,861 | Au13Ga2 | 15 | -48.984041 | 0.345938 |
14 | 3,285,861 | Au13Ga2 | 15 | -48.83059 | 0.499388 |
15 | 3,285,861 | Au13Ga2 | 15 | -48.666598 | 0.66338 |
16 | 3,285,861 | Au13Ga2 | 15 | -48.595311 | 0.734667 |
17 | 3,295,313 | Ga2Rh4 | 6 | -33.114167 | 4.366774 |
18 | 3,295,313 | Ga2Rh4 | 6 | -33.295586 | 4.185355 |
19 | 3,295,313 | Ga2Rh4 | 6 | -33.234568 | 4.246373 |
20 | 3,295,313 | Ga2Rh4 | 6 | -33.040059 | 4.440882 |
21 | 3,295,313 | Ga2Rh4 | 6 | -32.845852 | 4.635089 |
22 | 3,295,313 | Ga2Rh4 | 6 | -32.751671 | 4.729269 |
23 | 3,295,313 | Ga2Rh4 | 6 | -32.555793 | 4.925148 |
24 | 3,295,313 | Ga2Rh4 | 6 | -32.39463 | 5.086311 |
25 | 3,295,313 | Ga2Rh4 | 6 | -2.47121 | 35.009731 |
26 | 3,295,313 | Ga2Rh4 | 6 | -32.19432 | 5.286621 |
27 | 3,295,313 | Ga2Rh4 | 6 | -32.056087 | 5.424853 |
28 | 3,295,313 | Ga2Rh4 | 6 | -23.116433 | 14.364507 |
29 | 3,295,313 | Ga2Rh4 | 6 | -17.332503 | 20.148438 |
30 | 3,294,941 | Ga4Ir2 | 6 | -31.650408 | -0.524907 |
31 | 3,294,941 | Ga4Ir2 | 6 | -31.646511 | -0.52101 |
32 | 3,299,737 | GaPd7 | 8 | -41.22405 | 0.859939 |
33 | 3,299,737 | GaPd7 | 8 | -41.430449 | 0.653539 |
34 | 3,299,737 | GaPd7 | 8 | -39.255516 | 2.828473 |
35 | 3,299,737 | GaPd7 | 8 | -38.422141 | 3.661847 |
36 | 3,299,737 | GaPd7 | 8 | -33.50153 | 8.582458 |
37 | 3,299,737 | GaPd7 | 8 | -32.390284 | 9.693704 |
38 | 3,299,737 | GaPd7 | 8 | -20.654614 | 21.429374 |
39 | 3,299,737 | GaPd7 | 8 | -17.120486 | 24.963503 |
40 | 3,298,484 | Cs2Na8 | 10 | -11.788574 | 4.282259 |
41 | 3,298,484 | Cs2Na8 | 10 | -11.686426 | 4.384408 |
42 | 3,298,484 | Cs2Na8 | 10 | -11.603784 | 4.467049 |
43 | 3,298,637 | Ag10Ga2 | 12 | -34.578507 | -4.741415 |
44 | 3,298,637 | Ag10Ga2 | 12 | -34.584826 | -4.747734 |
45 | 3,292,885 | Ag5Ga6 | 11 | -31.977174 | -0.565169 |
46 | 3,292,885 | Ag5Ga6 | 11 | -31.881495 | -0.46949 |
47 | 3,290,257 | Cs4Na3 | 7 | -7.007661 | 3.53904 |
48 | 3,290,257 | Cs4Na3 | 7 | -7.004626 | 3.542075 |
49 | 3,289,503 | Ag3Ga4 | 7 | -20.483494 | -0.316814 |
50 | 3,289,503 | Ag3Ga4 | 7 | -20.485316 | -0.318636 |
51 | 3,293,994 | As2Ga2 | 4 | -15.886235 | 0.989241 |
52 | 3,293,994 | As2Ga2 | 4 | -15.884148 | 0.991328 |
53 | 3,293,579 | AgGa | 2 | -5.812554 | -0.189891 |
54 | 3,293,579 | AgGa | 2 | -5.790607 | -0.167944 |
55 | 3,293,579 | AgGa | 2 | -5.764042 | -0.141379 |
56 | 3,293,579 | AgGa | 2 | -5.736917 | -0.114254 |
57 | 3,293,579 | AgGa | 2 | -5.688617 | -0.065954 |
58 | 3,293,579 | AgGa | 2 | -5.657571 | -0.034909 |
59 | 3,293,579 | AgGa | 2 | -5.610567 | 0.012096 |
60 | 3,293,579 | AgGa | 2 | -5.582967 | 0.039696 |
61 | 3,293,579 | AgGa | 2 | -5.540276 | 0.082386 |
62 | 3,293,579 | AgGa | 2 | -5.568025 | 0.054638 |
63 | 3,293,579 | AgGa | 2 | -5.544796 | 0.077867 |
64 | 3,293,579 | AgGa | 2 | -5.434037 | 0.188626 |
65 | 3,293,579 | AgGa | 2 | -5.528484 | 0.094179 |
66 | 3,293,579 | AgGa | 2 | -5.494624 | 0.128039 |
67 | 3,293,579 | AgGa | 2 | -5.468556 | 0.154107 |
68 | 3,293,579 | AgGa | 2 | -5.370498 | 0.252164 |
69 | 3,293,579 | AgGa | 2 | -5.442154 | 0.180509 |
70 | 3,293,579 | AgGa | 2 | -5.388667 | 0.233996 |
71 | 3,293,579 | AgGa | 2 | -5.358341 | 0.264321 |
72 | 3,293,579 | AgGa | 2 | -5.333305 | 0.289358 |
73 | 3,293,579 | AgGa | 2 | -5.354686 | 0.267977 |
74 | 3,293,579 | AgGa | 2 | -5.321512 | 0.301151 |
75 | 3,293,579 | AgGa | 2 | -5.272771 | 0.349892 |
76 | 3,293,579 | AgGa | 2 | -4.607666 | 1.014997 |
77 | 3,293,579 | AgGa | 2 | -5.263144 | 0.359519 |
78 | 3,293,579 | AgGa | 2 | -5.126863 | 0.4958 |
79 | 3,293,579 | AgGa | 2 | -5.086011 | 0.536652 |
80 | 3,293,579 | AgGa | 2 | -5.066759 | 0.555904 |
81 | 3,291,170 | Ag7Ga3 | 10 | -28.975598 | -2.811727 |
82 | 3,291,170 | Ag7Ga3 | 10 | -28.990407 | -2.826535 |
83 | 3,291,689 | Ga3Ni8 | 11 | -53.029422 | 2.340805 |
84 | 3,291,689 | Ga3Ni8 | 11 | -52.983341 | 2.386886 |
85 | 3,299,742 | GaPb7 | 8 | -28.661815 | -0.506078 |
86 | 3,299,742 | GaPb7 | 8 | -28.66507 | -0.509333 |
87 | 3,293,142 | Ga7Pt5 | 12 | -57.489614 | -1.385008 |
88 | 3,293,142 | Ga7Pt5 | 12 | -57.488089 | -1.383484 |
89 | 3,286,061 | I13Zr2 | 15 | -45.41905 | 2.725553 |
90 | 3,286,061 | I13Zr2 | 15 | -45.268795 | 2.875809 |
91 | 3,286,061 | I13Zr2 | 15 | -45.163853 | 2.980751 |
92 | 3,293,739 | Ga4I4 | 8 | -20.713395 | 1.861525 |
93 | 3,293,739 | Ga4I4 | 8 | -20.71224 | 1.862679 |
94 | 3,300,111 | Ag8Ga | 9 | -25.610534 | -3.720076 |
95 | 3,300,111 | Ag8Ga | 9 | -25.616018 | -3.725559 |
96 | 3,286,100 | Bi13In2 | 15 | -54.674337 | 2.246219 |
97 | 3,286,100 | Bi13In2 | 15 | -54.670374 | 2.250181 |
98 | 3,286,330 | Ba2Tl13 | 15 | -34.827575 | -1.921118 |
99 | 3,286,330 | Ba2Tl13 | 15 | -34.720411 | -1.813954 |
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