data_dataset_pos int64 0 1.96M | mace_mp_energy float64 -2,613.03 16k | mace_omat_energy float64 -2,613.03 16k | orb_energy float64 -2,562.33 1.93k | uma_energy float64 -2,615.15 1.19k | immutable_id stringlengths 4 13 | true_energy float64 -2,617.15 5.19k | nsites int64 1 444 | species_at_sites stringlengths 5 1.85k | formation_energy float64 -904.18 5.21k | formation_energy_per_atom float64 -5.46 651 |
|---|---|---|---|---|---|---|---|---|---|---|
200 | -556.3096 | -556.3096 | -538.72485 | -556.56177 | mp-1204631 | -556.512939 | 90 | ['Ba' 'Ba' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' '... | -133.844577 | -1.487162 |
201 | -35.74607 | -35.74607 | -35.18855 | -35.626926 | agm003786932 | -35.416907 | 4 | ['Mo' 'Mo' 'Mo' 'Al'] | 0.876911 | 0.219228 |
202 | -8.33689 | -8.33689 | -8.368481 | -8.333385 | oqmd-3703280 | -8.35841 | 2 | ['Al' 'Nd'] | 0.151984 | 0.075992 |
203 | -1,015.4077 | -1,015.4077 | -1,001.8028 | -1,015.2328 | mp-695157 | -1,018.911102 | 152 | ['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba'
'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In' 'In'
'In' 'In' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P'
'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O'... | -344.786477 | -2.268332 |
204 | -274.64188 | -274.64188 | -267.56378 | -274.38586 | mp-697820 | -275.798916 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'La' 'La' 'La' 'La' 'Mn' 'Mn' 'Mn' 'Mn' 'In' 'In'
'In' 'In' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -81.706883 | -2.042672 |
205 | -96.46992 | -96.46992 | -94.02336 | -96.4657 | agm005253891 | -96.87744 | 14 | ['Ba' 'Ba' 'Mn' 'Mn' 'Mn' 'Al' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -22.113646 | -1.579546 |
206 | -11.898569 | -11.898569 | -11.955284 | -11.922974 | agm002522806 | -12.29191 | 5 | ['Mg' 'Mg' 'Mg' 'Bi' 'Ti'] | 4.299699 | 0.85994 |
207 | -212.02574 | -212.02571 | -209.24062 | -212.08197 | mp-1228300 | -211.862248 | 30 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Lu' 'Lu' 'Ir' 'Ir' 'Ru' 'Ru' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -65.752752 | -2.191758 |
208 | -12.593364 | -12.593364 | -12.567841 | -12.566037 | agm001213507 | -12.724694 | 4 | ['Mg' 'Mg' 'Tm' 'Bi'] | -1.159316 | -0.289829 |
209 | -38.92256 | -38.92256 | -39.04066 | -38.995373 | agm002884020 | -38.949724 | 8 | ['S' 'S' 'Mo' 'Mo' 'Bi' 'Bi' 'Bi' 'Bi'] | 6.530712 | 0.816339 |
210 | -30.409485 | -30.409481 | -30.185043 | -30.333103 | agm001242103 | -30.46205 | 4 | ['Mo' 'Bi' 'Ti' 'Ti'] | 0.064616 | 0.016154 |
211 | -357.1198 | -357.1198 | -358.31906 | -360.4242 | mp-1224564 | -361.60936 | 64 | ['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Ba' 'Ba' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti'
'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S'
'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S'
'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'S' 'O' 'O'] | -79.07652 | -1.235571 |
212 | -21.387955 | -21.387955 | -21.482893 | -21.38509 | agm003793632 | -21.429262 | 4 | ['As' 'As' 'K' 'Os'] | 0.21763 | 0.054407 |
213 | -347.28876 | -347.2888 | -341.89478 | -347.41345 | mp-1228731 | -344.287983 | 48 | ['Ba' 'Ba' 'Li' 'Li' 'Li' 'La' 'La' 'La' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo'
'Mo' 'Mo' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -74.446973 | -1.550979 |
214 | -466.29538 | -466.29535 | -459.2247 | -466.72974 | mp-695278 | -467.787524 | 60 | ['Ba' 'Ba' 'Ba' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'Mg' 'Mg'
'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -176.958086 | -2.949301 |
215 | -23.884552 | -23.884552 | -23.546165 | -23.974895 | agm002773566 | -24.040212 | 4 | ['Zn' 'Zr' 'N' 'N'] | 2.467258 | 0.616814 |
216 | -19.845673 | -19.84567 | -19.89866 | -19.904598 | agm004028151 | -20.000279 | 4 | ['As' 'As' 'Te' 'La'] | -2.620923 | -0.655231 |
217 | -225.05515 | -225.05515 | -219.08382 | -225.08359 | mp-743694 | -226.029461 | 30 | ['Ba' 'Ba' 'La' 'La' 'La' 'La' 'Mn' 'Mn' 'Mn' 'Mn' 'Mn' 'Sn' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -63.363267 | -2.112109 |
218 | -220.3977 | -220.3977 | -215.85172 | -220.24892 | mp-684803 | -220.643187 | 29 | ['Ba' 'Ba' 'Ba' 'La' 'La' 'La' 'Mn' 'Mn' 'W' 'W' 'W' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -53.606364 | -1.848495 |
219 | -553.6074 | -553.6075 | -546.01843 | -553.82153 | mp-766208 | -554.484037 | 66 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Li' 'Li' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti'
'Ti' 'Ti' 'Ti' 'Ti' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -190.72679 | -2.8898 |
220 | -42.899933 | -42.899933 | -42.81892 | -42.96558 | mp-27469 | -42.943114 | 5 | ['N' 'N' 'Bi' 'Th' 'Th'] | -7.537127 | -1.507425 |
221 | -570.89624 | -570.8962 | -562.58856 | -571.32574 | mp-677212 | -572.106136 | 66 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Li' 'Li' 'Ta' 'Ta' 'Ta' 'Ta' 'Ta' 'Ta'
'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'Ti' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -198.400628 | -3.00607 |
222 | -28.657093 | -28.657093 | -27.894733 | -28.180672 | agm002042779 | -28.250796 | 5 | ['P' 'As' 'Au' 'C' 'C'] | 3.554853 | 0.710971 |
223 | -13.871494 | -13.871494 | -13.843079 | -13.809446 | agm004228864 | -14.102038 | 4 | ['As' 'Li' 'Pb' 'Pb'] | -0.118137 | -0.029534 |
224 | -359.55606 | -359.55606 | -352.15244 | -359.43048 | mp-1228802 | -359.172321 | 48 | ['Ba' 'Ba' 'Li' 'Li' 'Li' 'Y' 'Y' 'Y' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -67.807489 | -1.412656 |
225 | -114.93643 | -114.93643 | -110.829216 | -114.32533 | mp-1813181 | -115.123131 | 23 | ['Ba' 'Ba' 'Mg' 'Mg' 'Mg' 'Tl' 'Tl' 'Ni' 'Ni' 'Ni' 'Ni' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -19.106911 | -0.830735 |
226 | -58.781384 | -58.781384 | -57.20085 | -58.85509 | agm004469379 | -60.69001 | 12 | ['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni'] | -3.546678 | -0.295556 |
227 | -61.954807 | -61.954803 | -61.91484 | -61.911083 | agm005538298 | -62.342979 | 12 | ['Tm' 'Tm' 'Tm' 'Tm' 'Tm' 'Tm' 'Tm' 'Sc' 'Sc' 'Sc' 'Sc' 'Sc'] | 0.652509 | 0.054376 |
228 | -16.42783 | -16.427828 | -16.289373 | -16.418903 | oqmd-3740240 | -16.444 | 3 | ['As' 'Li' 'Tc'] | 0.489219 | 0.163073 |
229 | -386.73688 | -386.73688 | -380.6587 | -387.00943 | mp-676975 | -387.350523 | 50 | ['Ba' 'Ba' 'Ba' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Ti' 'Ti' 'Ti' 'Nb'
'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O'] | -128.409782 | -2.568196 |
230 | -21.296501 | -21.296501 | -21.11049 | -21.187696 | oqmd-3058677 | -21.2594 | 3 | ['As' 'Lu' 'Re'] | 0.365828 | 0.121943 |
231 | -129.41801 | -129.418 | -127.276054 | -129.63037 | agm005275837 | -129.807085 | 20 | ['Ba' 'Ba' 'Nd' 'Nd' 'Ni' 'Ni' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -37.108712 | -1.855436 |
232 | -193.9471 | -193.94708 | -191.76843 | -194.20291 | mp-1227980 | -194.396269 | 25 | ['Ba' 'Zr' 'Zr' 'Ti' 'Ti' 'Ti' 'Pb' 'Pb' 'Pb' 'Pb' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -62.477176 | -2.499087 |
233 | -603.6042 | -603.6042 | -599.1361 | -603.89905 | mp-695389 | -605.047637 | 90 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba'
'Ba' 'Ba' 'Ba' 'Ba' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Pr' 'Sn'
'Sn' 'Sn' 'Sn' 'Sb' 'Sb' 'Sb' 'Sb' 'Sb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'... | -222.965263 | -2.477392 |
234 | -152.6865 | -152.68648 | -150.04417 | -152.50343 | agm003224296 | -144.444791 | 20 | ['Ba' 'Sr' 'Sr' 'Sr' 'Yb' 'Yb' 'Re' 'Re' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -50.024386 | -2.501219 |
235 | -79.12257 | -79.12257 | -78.74709 | -79.24837 | agm002358634 | -79.759135 | 12 | ['As' 'As' 'As' 'As' 'Nd' 'Nd' 'Nd' 'Nd' 'Ti' 'Ti' 'Ti' 'Ti'] | -10.483613 | -0.873634 |
236 | -26.216051 | -26.21605 | -26.288193 | -26.32638 | agm002225561 | -26.310569 | 10 | ['Cs' 'Cs' 'I' 'I' 'I' 'I' 'I' 'I' 'As' 'Na'] | -9.31091 | -0.931091 |
237 | -22.957031 | -22.957031 | -22.985394 | -23.022474 | agm002551736 | -22.948129 | 5 | ['Nb' 'Bi' 'Bi' 'Bi' 'Pd'] | 4.082227 | 0.816445 |
238 | -146.93607 | -146.93607 | -143.29932 | -146.96504 | mp-1518778 | -147.324103 | 20 | ['Ba' 'Ba' 'Sr' 'Sr' 'Tb' 'Tb' 'W' 'W' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O'] | -45.422698 | -2.271135 |
239 | -31.99847 | -31.99847 | -31.812805 | -32.031242 | agm001810603 | -32.264988 | 4 | ['Ru' 'Ru' 'Nb' 'Bi'] | 0.362296 | 0.090574 |
240 | -313.15494 | -313.15494 | -309.52274 | -313.66263 | mp-676665 | -314.436022 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ta' 'Ta' 'Ta' 'Ta' 'Ti' 'Ti'
'Zn' 'Zn' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -114.297569 | -2.857439 |
241 | -408.49402 | -408.49402 | -405.289 | -411.6751 | agm001234254 | -411.649073 | 84 | ['Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Be' 'Be'
'Be' 'Be' 'N' 'N' 'N' 'N' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C'
'C' 'C' 'C' 'C' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H'... | -32.525981 | -0.387214 |
242 | -497.8833 | -497.8833 | -480.192 | -497.65402 | mp-707876 | -497.858397 | 78 | ['Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Be' 'Be' 'Be' 'Be' 'P' 'P' 'P' 'P' 'P' 'P'
'P' 'P' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' '... | -161.357335 | -2.068684 |
243 | -309.0803 | -309.08026 | -304.28534 | -309.29462 | mp-40201 | -309.340632 | 46 | ['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Be' 'Be' 'Be' 'Si' 'Si' 'Si'
'Si' 'Si' 'Si' 'Si' 'Si' 'Si' 'Cl' 'Cl' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -115.89204 | -2.519392 |
244 | -76.69562 | -76.69562 | -76.39368 | -76.83838 | agm003023312 | -77.217261 | 10 | ['Nb' 'Nb' 'Nb' 'Nb' 'Bi' 'Bi' 'Ti' 'Ti' 'Ti' 'Ti'] | 2.913801 | 0.29138 |
245 | -267.4542 | -267.4542 | -251.39725 | -268.64728 | mp-721303 | -269.546754 | 52 | ['Li' 'Li' 'Li' 'Li' 'Be' 'Be' 'Be' 'Be' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'N' 'N' 'N' 'N' 'N' 'N'
'N' 'N' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -81.641868 | -1.570036 |
246 | -65.05858 | -65.05858 | -64.52367 | -64.84956 | oqmd-10016259 | -64.8991 | 11 | ['Cu' 'Cu' 'La' 'La' 'Nd' 'Pt' 'Pt' 'Si' 'Si' 'Si' 'Si'] | -8.264266 | -0.751297 |
247 | -69.78555 | -69.78556 | -69.61326 | -69.76742 | agm002239668 | -69.995131 | 12 | ['Tb' 'Tb' 'Tb' 'Tb' 'Tb' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se'] | -22.417343 | -1.868112 |
248 | -484.43414 | -484.43414 | -461.64832 | -484.41168 | mp-1198243 | -484.632736 | 80 | ['Mg' 'Mg' 'Mg' 'Mg' 'Be' 'Be' 'Be' 'Be' 'Be' 'Be' 'P' 'P' 'P' 'P' 'P' 'P'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' '... | -146.615291 | -1.832691 |
249 | -69.19274 | -69.19274 | -68.149605 | -69.332436 | agm002298610 | -69.493499 | 10 | ['Ca' 'Ca' 'Ir' 'O' 'O' 'O' 'O' 'O' 'O' 'Er'] | -22.312428 | -2.231243 |
250 | -37.930973 | -37.930973 | -38.012863 | -38.047577 | agm002166265 | -38.153825 | 12 | ['Na' 'Na' 'Na' 'Na' 'S' 'S' 'S' 'S' 'Rb' 'Rb' 'Rb' 'Rb'] | -12.222575 | -1.018548 |
251 | -348.3589 | -348.3589 | -344.3783 | -348.68924 | mp-776348 | -348.427267 | 54 | ['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Bi' 'Bi' 'Bi' 'Bi' 'C' 'C' 'C'
'C' 'C' 'C' 'C' 'C' 'S' 'S' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O'] | -81.417839 | -1.507738 |
252 | -173.19363 | -173.19363 | -171.86493 | -173.5457 | oqmd-8169990 | -174.135 | 17 | ['Al' 'Al' 'Al' 'Al' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re'
'Re' 'Re' 'Re'] | 2.660584 | 0.156505 |
253 | -18.835283 | -18.835283 | -18.447319 | -18.742094 | agm003811530 | -18.984516 | 3 | ['Rh' 'Rh' 'Al'] | -0.539066 | -0.179689 |
254 | -31.10532 | -31.105318 | -30.923628 | -31.176746 | agm004424408 | -31.326783 | 4 | ['Ru' 'Ru' 'Ru' 'Al'] | 0.243301 | 0.060825 |
255 | -72.37284 | -72.37284 | -71.74014 | -72.74365 | agm003339344 | -73.760904 | 9 | ['Np' 'Np' 'Np' 'Ni' 'Ni' 'As' 'As' 'As' 'As'] | -4.736874 | -0.526319 |
256 | -132.8039 | -132.8039 | -131.39528 | -132.70442 | mp-1519157 | -133.002893 | 20 | ['Sr' 'Sr' 'Ca' 'Ca' 'La' 'La' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -48.511467 | -2.425573 |
257 | -13.733984 | -13.733984 | -13.722399 | -13.68276 | oqmd-2364053 | -14.0236 | 4 | ['Na' 'Sc' 'Sc' 'Zn'] | 1.254862 | 0.313716 |
258 | -261.84076 | -261.84076 | -258.62845 | -261.5479 | mp-1520661 | -262.241249 | 40 | ['Sr' 'Sr' 'Sr' 'Sr' 'Ca' 'Ca' 'Ca' 'Ca' 'Tb' 'Tb' 'Tb' 'Tb' 'Bi' 'Bi'
'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -94.452981 | -2.361325 |
259 | -164.23384 | -164.23386 | -164.65201 | -164.72324 | mp-696998 | -165.901329 | 44 | ['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Bi' 'Bi' 'H' 'H' 'H' 'H'
'H' 'H' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl'
'Cl' 'Cl' 'Cl' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -79.522022 | -1.807319 |
260 | -183.68094 | -183.68094 | -183.21538 | -183.97365 | mp-23645 | -184.083731 | 36 | ['K' 'K' 'K' 'K' 'Bi' 'Bi' 'Bi' 'Bi' 'S' 'S' 'S' 'S' 'Cl' 'Cl' 'Cl' 'Cl'
'Cl' 'Cl' 'Cl' 'Cl' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O'] | -53.474822 | -1.485412 |
261 | -17.939373 | -17.939373 | -17.71481 | -17.997263 | agm003798087 | -18.478867 | 4 | ['Co' 'Mg' 'Mg' 'Mn'] | 1.007519 | 0.25188 |
262 | -26.31064 | -26.310642 | -26.275145 | -26.3904 | agm002009778 | -26.739361 | 4 | ['Mg' 'Pa' 'Pa' 'Co'] | 0.968163 | 0.242041 |
263 | -661.50793 | -661.50793 | -653.8779 | -662.2495 | mp-642974 | -659.164797 | 104 | ['Sr' 'Sr' 'Cr' 'Cr' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi'
'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi' 'Bi'
'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'Mo' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'... | -119.384956 | -1.147932 |
264 | -180.32329 | -180.3233 | -178.00851 | -179.95264 | agm003239031 | -181.822286 | 30 | ['Sr' 'Sr' 'Sr' 'Sr' 'Dy' 'Dy' 'Cu' 'Cu' 'Cu' 'Cu' 'Bi' 'Bi' 'Bi' 'Bi' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -54.63458 | -1.821153 |
265 | -18.28381 | -18.28381 | -17.112333 | -16.875034 | agm002718142 | -16.677723 | 4 | ['Cr' 'Al' 'Al' 'O'] | 5.419885 | 1.354971 |
266 | -20.94994 | -20.94994 | -20.848406 | -20.945747 | agm001219069 | -21.110278 | 4 | ['Pb' 'Tb' 'Pd' 'Pd'] | -2.386018 | -0.596504 |
267 | -67.53595 | -67.53595 | -66.650536 | -67.49684 | agm002195719 | -67.644684 | 12 | ['Ir' 'Ir' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Dy' 'Dy' 'Dy' 'Dy'] | -9.045548 | -0.753796 |
268 | -22.562714 | -22.562714 | -22.526987 | -22.647602 | agm005420940 | -22.582637 | 6 | ['Al' 'Al' 'Al' 'Sb' 'Sb' 'Sb'] | 1.027085 | 0.171181 |
269 | -77.62866 | -77.62866 | -77.08829 | -77.66688 | agm003002942 | -78.032243 | 10 | ['Nb' 'Nb' 'Nb' 'Nb' 'Rh' 'Rh' 'Rh' 'Rh' 'Bi' 'Bi'] | -0.085976 | -0.008598 |
270 | -15.012677 | -15.012677 | -14.926168 | -14.888922 | oqmd-5524035 | -14.9806 | 3 | ['Pb' 'Si' 'Th'] | 1.572601 | 0.5242 |
271 | -11.004352 | -11.004352 | -11.030296 | -11.029728 | agm005588644 | -11.344561 | 4 | ['In' 'In' 'I' 'Cl'] | -2.440602 | -0.61015 |
272 | -22.191452 | -22.191452 | -21.440533 | -22.237703 | agm002161304 | -22.498115 | 4 | ['Si' 'Co' 'Co' 'Mg'] | -1.252446 | -0.313111 |
273 | -18.720554 | -18.720552 | -18.76394 | -18.7758 | agm002448630 | -18.853647 | 5 | ['I' 'Ir' 'Ir' 'Ir' 'Cl'] | 11.129589 | 2.225918 |
274 | -225.24759 | -225.24756 | -222.32286 | -225.2689 | agm005222226 | -224.909991 | 28 | ['Eu' 'Eu' 'Ti' 'Ti' 'Nb' 'Nb' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -63.405028 | -2.264465 |
275 | -137.89194 | -137.89194 | -134.4897 | -137.63318 | mp-1221020 | -138.102205 | 20 | ['Nd' 'Nd' 'Mn' 'Mn' 'Fe' 'Fe' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -26.028216 | -1.301411 |
276 | -132.48154 | -132.48155 | -129.6737 | -132.59119 | mp-1217793 | -133.263891 | 20 | ['Sr' 'Ti' 'Fe' 'Fe' 'Fe' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -27.13324 | -1.356662 |
277 | -236.175 | -236.17499 | -233.07156 | -236.40167 | agm003234841 | -236.509777 | 28 | ['Gd' 'Gd' 'Ti' 'Ti' 'Nb' 'Nb' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -67.391871 | -2.406853 |
278 | -24.032894 | -24.032894 | -23.90041 | -23.966625 | agm002729532 | -23.956736 | 4 | ['Y' 'S' 'S' 'Pd'] | -4.041684 | -1.010421 |
279 | -30.263577 | -30.263573 | -29.899513 | -30.315527 | agm002106060 | -30.447856 | 5 | ['Bi' 'P' 'Ir' 'S' 'N'] | 0.174534 | 0.034907 |
280 | -149.20023 | -149.20023 | -147.43283 | -149.38629 | agm003225194 | -149.720264 | 20 | ['K' 'Na' 'Ti' 'Ti' 'Ti' 'Ti' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -48.420568 | -2.421028 |
281 | -338.3583 | -338.3583 | -335.56998 | -338.70978 | mp-561230 | -339.121749 | 52 | ['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Bi' 'Bi' 'Bi' 'Bi' 'P' 'P' 'P' 'P' 'W'
'W' 'W' 'W' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -82.555919 | -1.587614 |
282 | -273.0228 | -273.02283 | -267.9743 | -273.2092 | mp-775601 | -273.829923 | 40 | ['Li' 'Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Bi' 'Bi' 'P' 'P' 'P' 'P' 'P' 'P'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O'] | -77.534023 | -1.938351 |
283 | -21.349697 | -21.349697 | -21.320908 | -21.3608 | agm003614450 | -21.471679 | 4 | ['La' 'Nd' 'Bi' 'Bi'] | -4.013021 | -1.003255 |
284 | -71.51523 | -71.51523 | -70.02745 | -71.50532 | agm005255681 | -71.182203 | 10 | ['Na' 'Sr' 'Ce' 'W' 'O' 'O' 'O' 'O' 'O' 'O'] | -19.508889 | -1.950889 |
285 | -585.69336 | -585.69336 | -571.5582 | -589.6722 | mp-567467 | -590.286367 | 126 | ['Cd' 'Cd' 'Cd' 'Cd' 'Cd' 'Cd' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' '... | -38.548856 | -0.305943 |
286 | -216.97324 | -216.97322 | -214.74158 | -218.56172 | mp-1201319 | -218.392926 | 40 | ['Co' 'Co' 'Co' 'Co' 'C' 'C' 'C' 'C' 'Br' 'Br' 'Br' 'Br' 'N' 'N' 'N' 'N'
'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O'] | 46.64259 | 1.166065 |
287 | -264.0824 | -264.0824 | -263.66977 | -264.77084 | agm003244991 | -263.857626 | 36 | ['Li' 'Li' 'Li' 'Li' 'Eu' 'Eu' 'Eu' 'Eu' 'Eu' 'Eu' 'Eu' 'Eu' 'C' 'C' 'C'
'C' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'N' 'N'
'N' 'N' 'N' 'N' 'N' 'N'] | -50.26093 | -1.396137 |
288 | -692.4227 | -692.4227 | -706.51636 | -708.34894 | mp-704542 | -711.093108 | 100 | ['Ge' 'Ge' 'Ge' 'Ge' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'W' 'C' 'C' 'C' 'C' 'C'
'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C'
'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'Br'
'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O'... | -7.875471 | -0.078755 |
289 | -57.82575 | -57.825745 | -57.768974 | -57.832375 | agm003536161 | -57.687785 | 11 | ['Nd' 'Bi' 'Bi' 'Pd' 'Pd' 'Pd' 'Pd' 'Pd' 'Pd' 'Pd' 'Pd'] | -3.615369 | -0.32867 |
290 | -21.033867 | -21.033867 | -20.97487 | -21.022106 | agm002937309 | -21.783135 | 5 | ['Ni' 'Ni' 'Bi' 'Bi' 'Sn'] | 1.549596 | 0.309919 |
291 | -74.71074 | -74.71075 | -74.67806 | -74.76274 | agm002168896 | -76.114644 | 12 | ['Ni' 'Ni' 'Ni' 'Ni' 'Bi' 'Bi' 'Bi' 'Bi' 'Zr' 'Zr' 'Zr' 'Zr'] | -3.272914 | -0.272743 |
292 | -23.985199 | -23.985199 | -23.733316 | -23.918793 | agm002563843 | -23.967509 | 5 | ['S' 'Bi' 'O' 'O' 'O'] | -1.084053 | -0.216811 |
293 | -499.50677 | -499.5068 | -488.8974 | -502.89267 | oqmd-10043147 | -503.392 | 108 | ['Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br'
'Br' 'Br' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H'... | -39.736306 | -0.367929 |
294 | -42.940968 | -42.940968 | -43.100372 | -43.24033 | agm002191416 | -43.287971 | 8 | ['Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Ti' 'Ti'] | -6.555688 | -0.819461 |
295 | -21.393354 | -21.393354 | -21.123264 | -21.251162 | agm002775272 | -21.25971 | 4 | ['Sb' 'Bi' 'O' 'O'] | -3.334992 | -0.833748 |
296 | -16.983557 | -16.983555 | -17.00188 | -17.080912 | agm002719009 | -17.055563 | 4 | ['Si' 'Si' 'Bi' 'O'] | 2.633671 | 0.658418 |
297 | -284.23514 | -284.23514 | -279.75 | -284.76898 | mp-761745 | -285.317548 | 66 | ['Sr' 'Sr' 'Cd' 'Cd' 'Cd' 'Cd' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H' 'H'
'H' 'H' 'H' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br' 'Br'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -70.218234 | -1.063913 |
298 | -45.042572 | -45.042572 | -44.36299 | -45.120922 | agm002862066 | -46.22877 | 8 | ['Ni' 'Ni' 'Ni' 'Ni' 'Se' 'Se' 'N' 'N'] | 0.560905 | 0.070113 |
299 | -30.193054 | -30.193054 | -30.099222 | -30.245695 | agm002706576 | -30.269501 | 4 | ['S' 'Os' 'Os' 'N'] | 4.660557 | 1.165139 |
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