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 |
|---|---|---|---|---|---|
5,200 | 3,294,128 | Bi2Sr2 | 4 | -14.161701 | -1.58249 |
5,201 | 3,294,128 | Bi2Sr2 | 4 | -14.161337 | -1.582126 |
5,202 | 3,299,445 | BaCd6 | 7 | -5.643712 | 1.853768 |
5,203 | 3,299,445 | BaCd6 | 7 | -5.593556 | 1.903924 |
5,204 | 3,289,593 | Ca3Sr4 | 7 | -12.635131 | 4.772941 |
5,205 | 3,289,593 | Ca3Sr4 | 7 | -12.631696 | 4.776376 |
5,206 | 3,291,825 | Ca8Sr3 | 11 | -16.766761 | 11.769965 |
5,207 | 3,291,825 | Ca8Sr3 | 11 | -16.757322 | 11.779404 |
5,208 | 3,295,165 | Ca2I4 | 6 | -19.95174 | -5.187006 |
5,209 | 3,295,165 | Ca2I4 | 6 | -19.951229 | -5.186495 |
5,210 | 3,299,788 | Nd7Sc | 8 | -39.473765 | 0.1884 |
5,211 | 3,299,788 | Nd7Sc | 8 | -39.47076 | 0.191405 |
5,212 | 3,293,756 | Cu2I2 | 4 | -11.867172 | 0.313221 |
5,213 | 3,293,756 | Cu2I2 | 4 | -11.819373 | 0.361021 |
5,214 | 3,293,756 | Cu2I2 | 4 | -11.765483 | 0.414911 |
5,215 | 3,287,257 | Cu4I6 | 10 | -26.667734 | 2.383129 |
5,216 | 3,287,257 | Cu4I6 | 10 | -26.558203 | 2.49266 |
5,217 | 3,287,257 | Cu4I6 | 10 | -26.402475 | 2.648389 |
5,218 | 3,290,143 | Nd3Sc4 | 7 | -37.880811 | 2.490227 |
5,219 | 3,290,143 | Nd3Sc4 | 7 | -37.852092 | 2.518946 |
5,220 | 3,297,851 | Ho8Ru2 | 10 | -56.75194 | -2.834727 |
5,221 | 3,297,851 | Ho8Ru2 | 10 | -56.750502 | -2.833289 |
5,222 | 3,288,005 | Ho3N2 | 5 | -37.148023 | -5.528856 |
5,223 | 3,288,005 | Ho3N2 | 5 | -37.140481 | -5.521315 |
5,224 | 3,295,230 | CHo2 | 3 | -19.218392 | -2.116104 |
5,225 | 3,295,230 | CHo2 | 3 | -19.217851 | -2.115564 |
5,226 | 3,300,506 | SnV8 | 9 | -75.885735 | -1.147153 |
5,227 | 3,300,506 | SnV8 | 9 | -76.451875 | -1.713293 |
5,228 | 3,300,506 | SnV8 | 9 | -76.20666 | -1.468078 |
5,229 | 3,300,506 | SnV8 | 9 | -76.298594 | -1.560012 |
5,230 | 3,300,506 | SnV8 | 9 | -75.597739 | -0.859157 |
5,231 | 3,300,506 | SnV8 | 9 | -75.854478 | -1.115896 |
5,232 | 3,300,506 | SnV8 | 9 | -71.889199 | 2.849382 |
5,233 | 3,300,506 | SnV8 | 9 | -74.724494 | 0.014088 |
5,234 | 3,300,506 | SnV8 | 9 | -59.205824 | 15.532758 |
5,235 | 3,300,506 | SnV8 | 9 | -34.52887 | 40.209712 |
5,236 | 3,300,506 | SnV8 | 9 | -53.61191 | 21.126672 |
5,237 | 3,300,506 | SnV8 | 9 | -44.480376 | 30.258206 |
5,238 | 3,295,869 | Ge4W2 | 6 | -41.781581 | 1.767656 |
5,239 | 3,295,869 | Ge4W2 | 6 | -41.864317 | 1.684921 |
5,240 | 3,295,869 | Ge4W2 | 6 | -41.791813 | 1.757425 |
5,241 | 3,295,869 | Ge4W2 | 6 | -41.656077 | 1.893161 |
5,242 | 3,295,869 | Ge4W2 | 6 | -41.450646 | 2.098591 |
5,243 | 3,295,869 | Ge4W2 | 6 | -39.66393 | 3.885308 |
5,244 | 3,295,869 | Ge4W2 | 6 | -39.572353 | 3.976885 |
5,245 | 3,295,869 | Ge4W2 | 6 | -11.237989 | 32.311249 |
5,246 | 3,295,869 | Ge4W2 | 6 | -37.522665 | 6.026573 |
5,247 | 3,295,869 | Ge4W2 | 6 | -37.52005 | 6.029188 |
5,248 | 3,295,869 | Ge4W2 | 6 | -26.387843 | 17.161394 |
5,249 | 3,289,313 | Mo13V3 | 16 | -169.4224 | -15.690563 |
5,250 | 3,289,313 | Mo13V3 | 16 | -169.422589 | -15.690753 |
5,251 | 3,293,299 | Mo7V5 | 12 | -122.916862 | -10.246386 |
5,252 | 3,293,299 | Mo7V5 | 12 | -122.717881 | -10.047406 |
5,253 | 3,293,299 | Mo7V5 | 12 | -122.862402 | -10.191927 |
5,254 | 3,288,632 | Mo4V10 | 14 | -133.060803 | -5.594342 |
5,255 | 3,288,632 | Mo4V10 | 14 | -132.657465 | -5.191004 |
5,256 | 3,288,632 | Mo4V10 | 14 | -132.881549 | -5.415088 |
5,257 | 3,288,633 | Mo10V4 | 14 | -142.6318 | -9.430644 |
5,258 | 3,288,633 | Mo10V4 | 14 | -142.597494 | -9.396338 |
5,259 | 3,300,266 | MoV8 | 9 | -84.082871 | -3.64209 |
5,260 | 3,300,266 | MoV8 | 9 | -84.082129 | -3.641347 |
5,261 | 3,293,294 | Co5Pd7 | 12 | -69.16876 | 3.269985 |
5,262 | 3,293,294 | Co5Pd7 | 12 | -69.170213 | 3.268532 |
5,263 | 3,290,259 | Co3Pd4 | 7 | -41.683433 | 0.671663 |
5,264 | 3,290,259 | Co3Pd4 | 7 | -41.676886 | 0.67821 |
5,265 | 3,299,167 | Co5Pd | 6 | -40.419393 | -1.225188 |
5,266 | 3,299,167 | Co5Pd | 6 | -40.171518 | -0.977312 |
5,267 | 3,299,167 | Co5Pd | 6 | -40.228154 | -1.033948 |
5,268 | 3,285,497 | Li13Pd2 | 15 | -37.511014 | 3.906254 |
5,269 | 3,285,497 | Li13Pd2 | 15 | -37.322399 | 4.094869 |
5,270 | 3,291,145 | Cd6La14 | 20 | -77.057031 | -0.10484 |
5,271 | 3,291,145 | Cd6La14 | 20 | -77.030235 | -0.078044 |
5,272 | 3,287,284 | Co4Pd6 | 10 | -57.625369 | 2.54193 |
5,273 | 3,287,284 | Co4Pd6 | 10 | -57.455813 | 2.711486 |
5,274 | 3,287,284 | Co4Pd6 | 10 | -57.469464 | 2.697834 |
5,275 | 3,299,478 | Ni6Sc | 7 | -33.223922 | 7.426122 |
5,276 | 3,299,478 | Ni6Sc | 7 | -33.138115 | 7.51193 |
5,277 | 3,299,478 | Ni6Sc | 7 | -32.844235 | 7.805809 |
5,278 | 3,298,329 | Mo4Ni16 | 20 | -121.22499 | 8.87311 |
5,279 | 3,298,329 | Mo4Ni16 | 20 | -121.227721 | 8.870379 |
5,280 | 3,293,282 | Hg5Tl7 | 12 | -18.13808 | -2.845497 |
5,281 | 3,293,282 | Hg5Tl7 | 12 | -18.008776 | -2.716193 |
5,282 | 3,293,282 | Hg5Tl7 | 12 | -17.962258 | -2.669675 |
5,283 | 3,293,997 | Al2As2 | 4 | -18.116154 | 0.436659 |
5,284 | 3,293,997 | Al2As2 | 4 | -18.115488 | 0.437325 |
5,285 | 3,297,404 | As8Na2 | 10 | -40.518455 | 3.916218 |
5,286 | 3,297,404 | As8Na2 | 10 | -40.504169 | 3.930504 |
5,287 | 3,299,404 | Hg6Tl | 7 | -4.144353 | -1.518568 |
5,288 | 3,299,404 | Hg6Tl | 7 | -4.502938 | -1.877153 |
5,289 | 3,299,404 | Hg6Tl | 7 | -4.190737 | -1.564952 |
5,290 | 3,299,404 | Hg6Tl | 7 | -2.045198 | 0.580587 |
5,291 | 3,299,404 | Hg6Tl | 7 | -3.967377 | -1.341592 |
5,292 | 3,299,404 | Hg6Tl | 7 | -3.94523 | -1.319445 |
5,293 | 3,299,404 | Hg6Tl | 7 | -2.423282 | 0.202504 |
5,294 | 3,299,404 | Hg6Tl | 7 | -1.869951 | 0.755834 |
5,295 | 3,299,404 | Hg6Tl | 7 | -1.629805 | 0.995981 |
5,296 | 3,299,404 | Hg6Tl | 7 | -1.56296 | 1.062826 |
5,297 | 3,297,920 | Ag2Ca8 | 10 | -22.790172 | 3.396096 |
5,298 | 3,297,920 | Ag2Ca8 | 10 | -22.788173 | 3.398095 |
5,299 | 3,290,698 | Ag3Al5 | 8 | -27.246502 | 0.412212 |
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