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 |
|---|---|---|---|---|---|---|---|---|---|---|
100 | -736.28796 | -736.2881 | -710.09973 | -736.82263 | mp-758840 | -736.195541 | 104 | ['K' 'K' 'K' 'K' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B'
'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'P' 'P' 'P' 'P' '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'... | -217.786896 | -2.094105 |
101 | -850.0205 | -850.0205 | -791.38574 | -853.0908 | mp-1199747 | -855.561732 | 188 | ['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Mg' 'Mg' 'Mg' 'Mg' 'B' 'B' 'B'
'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' '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'... | -64.888113 | -0.34515 |
102 | -620.2268 | -620.2268 | -590.242 | -619.3602 | agm003280152 | -619.794732 | 102 | ['Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'Mg' 'B' 'B' 'B' 'B' 'B' 'B' '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' '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' '... | -177.382399 | -1.739043 |
103 | -425.2542 | -425.2542 | -416.65134 | -424.95172 | mp-758281 | -424.679522 | 60 | ['Rb' 'Rb' 'Rb' 'Rb' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'P' 'P' 'P' 'P' 'P'
'P' 'P' 'P' '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'] | -131.810674 | -2.196845 |
104 | -17.227722 | -17.22772 | -17.125181 | -17.183546 | mp-1216648 | -17.265435 | 3 | ['Ti' 'Te' 'Se'] | -2.734649 | -0.91155 |
105 | -570.0129 | -570.0129 | -561.6555 | -570.42114 | mp-1195894 | -570.774025 | 86 | ['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K'
'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Nd' 'Nd' 'Nd' 'Nd' 'Nd' 'Nd' 'B' 'B' 'B'
'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' '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'... | -208.924542 | -2.429355 |
106 | -539.43005 | -539.43005 | -527.3953 | -539.9468 | mp-1224320 | -539.657063 | 76 | ['K' 'K' 'K' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Sr' 'Sr' 'Sr'
'Sr' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B'
'B' 'B' 'B' '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... | -185.605721 | -2.442181 |
107 | -56.738617 | -56.73861 | -56.70335 | -56.69476 | oqmd-4920784 | -57.0586 | 12 | ['Cu' 'Cu' 'In' 'In' 'Se' 'Se' 'Te' 'Te' 'Te' 'Te' 'Zr' 'Zr'] | -6.711084 | -0.559257 |
108 | -44.718945 | -44.718945 | -44.722416 | -44.708065 | agm003706889 | -45.219436 | 10 | ['Tb' 'Tb' 'Sm' 'Sm' 'Sm' 'Sm' 'Sm' 'Sm' 'Tm' 'Tm'] | 1.30746 | 0.130746 |
109 | -47.656574 | -47.656574 | -47.661617 | -47.620827 | oqmd-4957125 | -47.5906 | 12 | ['Cu' 'Cu' 'K' 'K' 'Pd' 'Pd' 'S' 'S' 'Se' 'Se' 'Se' 'Se'] | -4.57657 | -0.381381 |
110 | -238.57353 | -238.57352 | -233.03996 | -238.36378 | mp-770725 | -238.549243 | 34 | ['Rb' 'Rb' 'Li' 'Li' 'Li' 'Li' 'Mn' 'Mn' 'Mn' 'Mn' 'B' 'B' 'B' 'B' 'B' 'B'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -62.851109 | -1.848562 |
111 | -999.4106 | -999.4106 | -985.2365 | -1,000.3021 | mp-1203380 | -1,004.345213 | 152 | ['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B'
'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'Pb' 'Pb'
'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb'
'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb' 'Pb'
'Pb' 'Pb' 'O' 'O' 'O' 'O' 'O'... | -294.042755 | -1.934492 |
112 | -377.8048 | -377.80487 | -364.73965 | -378.465 | mp-769001 | -378.78142 | 58 | ['Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Li' 'Sn' 'Sn'
'Sn' 'Sn' 'B' 'B' 'B' 'B' 'B' 'B' 'B' 'B' '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'] | -119.419496 | -2.058957 |
113 | -342.1602 | -342.1602 | -333.4234 | -342.70972 | mp-768574 | -343.258248 | 52 | ['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Mn' 'Mn'
'Mn' 'Mn' 'B' 'B' 'B' 'B' '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' 'O' 'O'
'O' 'O'] | -103.327388 | -1.987065 |
114 | -341.05627 | -341.05627 | -329.22177 | -341.4638 | mp-772970 | -341.943987 | 52 | ['Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Na' 'Mn' 'Mn'
'Mn' 'Mn' 'Si' 'Si' 'Si' 'Si' 'B' 'B' 'B' 'B' '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'] | -101.952476 | -1.960625 |
115 | -16.821787 | -16.821785 | -16.684425 | -16.87738 | agm003984906 | -16.879678 | 4 | ['Al' 'Li' 'P' 'P'] | -0.40355 | -0.100887 |
116 | -11.724537 | -11.724537 | -11.719599 | -11.755945 | agm003988893 | -11.837004 | 4 | ['As' 'Au' 'Au' 'Cl'] | 1.221242 | 0.30531 |
117 | -37.183437 | -37.183437 | -37.100597 | -37.222633 | agm002526437 | -37.708481 | 5 | ['Mn' 'Mn' 'Mn' 'Os' 'Bi'] | 4.910925 | 0.982185 |
118 | -202.80592 | -202.80591 | -201.39941 | -202.92763 | mp-1045638 | -206.002659 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'Cu' 'Cu' 'Bi' 'Bi' 'Bi' 'Bi' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -116.976601 | -2.924415 |
119 | -117.516495 | -117.51649 | -116.43218 | -117.47298 | mp-1518025 | -118.024629 | 20 | ['Ba' 'Ba' 'Ca' 'Ca' 'In' 'In' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -37.407306 | -1.870365 |
120 | -12.149765 | -12.149763 | -12.163231 | -12.145643 | agm004352166 | -12.287073 | 4 | ['As' 'Au' 'Au' 'K'] | 0.031391 | 0.007848 |
121 | -136.01877 | -136.01877 | -134.74475 | -135.90233 | mp-1518927 | -136.068703 | 20 | ['Ba' 'Ba' 'Sr' 'Sr' 'Ce' 'Ce' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -49.71869 | -2.485935 |
122 | -271.54654 | -271.5465 | -268.6187 | -270.8837 | mp-1519122 | -271.427363 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Sr' 'Sr' 'Sr' 'Sr' 'Ce' 'Ce' 'Ce' 'Ce' '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'] | -98.727338 | -2.468183 |
123 | -157.9107 | -157.9107 | -157.55081 | -158.61296 | mp-676664 | -158.555902 | 30 | ['K' 'K' 'Ba' 'Ba' 'Ba' 'Ba' 'Dy' 'Dy' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -34.659019 | -1.155301 |
124 | -150.45459 | -150.45457 | -149.10973 | -150.29674 | agm005256133 | -150.350128 | 20 | ['Ba' 'Ba' 'Sr' 'Sr' 'Gd' 'Gd' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -47.71415 | -2.385708 |
125 | -121.662056 | -121.662056 | -118.843765 | -121.8887 | oqmd-6015891 | -123.151 | 24 | ['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Ni' 'Ni'
'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni'] | -8.864336 | -0.369347 |
126 | -415.39453 | -415.39453 | -410.23813 | -415.98032 | mp-1228636 | -416.312606 | 56 | ['Ba' 'Ba' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Nb' 'Bi' 'Bi' 'Bi' 'Bi'
'Bi' 'Bi' 'Bi' 'Bi' 'Pb' 'Pb' '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'] | -113.948823 | -2.0348 |
127 | -182.0911 | -182.0911 | -181.49774 | -182.3132 | mp-677325 | -183.412956 | 33 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Tl' 'Tl' 'Bi' 'Bi' 'Pb' 'Pb'
'Pb' 'Pb' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O'] | -56.408079 | -1.709336 |
128 | -21.026852 | -21.026852 | -20.866722 | -21.03198 | agm004171470 | -21.281186 | 4 | ['Co' 'Li' 'Sc' 'Sc'] | 0.40689 | 0.101723 |
129 | -137.85722 | -137.85722 | -136.30797 | -137.79454 | agm005243011 | -138.075651 | 20 | ['Ba' 'Ba' 'Sr' 'Sr' 'Ti' 'Ti' 'Bi' 'Bi' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -47.806181 | -2.390309 |
130 | -36.799248 | -36.799248 | -36.702515 | -36.566986 | agm002345582 | -37.124588 | 6 | ['Pr' 'Pr' 'Mn' 'Mn' 'Bi' 'Bi'] | -1.45734 | -0.24289 |
131 | -14.945362 | -14.945363 | -14.867344 | -14.879532 | agm002706651 | -14.965562 | 4 | ['Te' 'Bi' 'Bi' 'N'] | 4.282684 | 1.070671 |
132 | -81.3362 | -81.3362 | -80.15566 | -81.52897 | oqmd-9682075 | -81.6603 | 15 | ['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Tc' 'Tc'
'Tc'] | -5.651599 | -0.376773 |
133 | -359.7752 | -359.7752 | -356.4736 | -360.51352 | mp-562662 | -360.837593 | 52 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Co' 'Co' 'Co' 'Co' 'C' 'C' 'C'
'C' 'C' 'C' 'C' 'C' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'F' 'F' 'F' 'F' 'F' 'F' 'F'
'F'] | -108.84383 | -2.093151 |
134 | -13.920784 | -13.920784 | -13.942368 | -13.910433 | agm002929176 | -14.198473 | 5 | ['Tl' 'Tl' 'Bi' 'Bi' 'Li'] | 0.209817 | 0.041963 |
135 | -684.7718 | -684.7718 | -683.8598 | -684.84186 | mp-1215113 | -684.865123 | 92 | ['Ba' 'Ba' 'Ba' 'Ba' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'C' 'C' 'C'
'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'C' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' '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' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O'... | -48.41102 | -0.526207 |
136 | -10.982018 | -10.982018 | -10.91215 | -10.978271 | agm002695934 | -11.124091 | 4 | ['Zn' 'Bi' 'Bi' 'Li'] | -0.174387 | -0.043597 |
137 | -223.84549 | -223.84552 | -219.002 | -223.97096 | mp-582663 | -227.197029 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'Cr' 'Cr' 'Cr' 'Cr' 'Cu' 'Cu' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -115.077687 | -2.876942 |
138 | -188.93849 | -188.93848 | -181.63013 | -187.90355 | mp-1046122 | -191.104431 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'Cu' 'Cu' 'Ni' 'Ni' 'Ni' 'Ni' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -94.476903 | -2.361923 |
139 | -22.074564 | -22.074562 | -21.994968 | -22.011103 | agm002008844 | -22.049397 | 4 | ['Nb' 'Nd' 'Bi' 'Bi'] | 0.674999 | 0.16875 |
140 | -399.1494 | -399.1494 | -392.8914 | -399.02045 | mp-1229082 | -405.704054 | 73 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca' 'Ca'
'Ca' 'Ca' 'Ca' 'Ca' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu'
'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Hg' 'Hg' 'Hg' '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'... | -124.300971 | -1.702753 |
141 | -145.44165 | -145.44165 | -141.24939 | -145.47116 | oqmd-6133124 | -146.911 | 30 | ['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al'
'Al' 'Al' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni' 'Ni'
'Ni' 'Ni'] | -6.091437 | -0.203048 |
142 | -232.23547 | -232.23546 | -228.14713 | -232.1046 | mp-1244893 | -232.136185 | 44 | ['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al'
'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Al'
'Al' 'Al' 'Al' 'Al' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -52.87577 | -1.201722 |
143 | -20.384604 | -20.384604 | -19.755613 | -20.399456 | agm003271524 | -20.401267 | 3 | ['Os' 'Al' 'Al'] | -1.686397 | -0.562132 |
144 | -10.377072 | -10.377071 | -10.329601 | -10.378824 | agm003157747 | -10.376655 | 2 | ['P' 'Al'] | -1.224223 | -0.612111 |
145 | -17.945726 | -17.945726 | -17.940113 | -17.929344 | oqmd-1990491 | -18.1057 | 4 | ['Al' 'Pm' 'Pm' 'Pm'] | -0.111283 | -0.027821 |
146 | -380.54553 | -380.54553 | -373.22208 | -380.46307 | mp-758007 | -380.591463 | 58 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ca' 'Ca' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' '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'] | -126.199996 | -2.175862 |
147 | -23.335636 | -23.335636 | -22.914938 | -23.21785 | agm003835766 | -23.140046 | 4 | ['Al' 'Al' 'Pt' 'Pt'] | -3.539809 | -0.884952 |
148 | -623.0982 | -623.0982 | -617.31305 | -624.1987 | mp-691065 | -625.122576 | 78 | ['K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'K' 'Ba' 'Ba' 'Ba' 'Ba' 'Ca'
'Ca' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' 'U' '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' 'O' 'O' 'O' 'O' 'O' '... | -226.546434 | -2.904441 |
149 | -19.88295 | -19.88295 | -19.772919 | -19.892818 | agm004110784 | -19.997008 | 4 | ['Be' 'As' 'As' 'Fe'] | 1.51884 | 0.37971 |
150 | -1,142.3782 | -1,142.3782 | -1,122.4574 | -1,143.067 | mp-1229190 | -1,138.534936 | 140 | ['Ba' 'Ca' 'Ca' 'Ca' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr'
'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' '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' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O'... | -388.007043 | -2.771479 |
151 | -41.313873 | -41.313877 | -41.26509 | -41.055832 | oqmd-5991571 | -42.46 | 9 | ['Bi' 'Bi' 'Bi' 'Lu' 'Lu' 'Lu' 'Ni' 'Ni' 'Ni'] | 0.098024 | 0.010892 |
152 | -406.94202 | -406.942 | -402.21866 | -407.24478 | mp-1229266 | -405.976788 | 60 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Sr' 'Ca'
'Ca' 'Ca' 'Ru' 'Ru' 'Ru' 'Ru' 'Ru' 'Ru' 'Ru' 'Ru' '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'] | -122.500361 | -2.041673 |
153 | -276.39948 | -276.39948 | -272.52496 | -276.38358 | mp-1519963 | -276.490115 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Sr' 'Sr' 'Sr' 'Sr' 'Ca' 'Ca' 'Ca' 'Ca' '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'] | -83.195685 | -2.079892 |
154 | -144.01779 | -144.01779 | -141.24698 | -144.02402 | mp-1843918 | -144.624041 | 23 | ['Ba' 'Ba' 'Ca' 'Ca' 'Ca' 'Tl' 'Tl' 'W' 'W' 'W' 'W' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -18.679395 | -0.812148 |
155 | -326.32852 | -326.3285 | -322.62335 | -326.65527 | mp-1522444 | -326.984427 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Sr' 'Sr' 'Sr' 'Sr' 'Ce' 'Ce' 'Ce' 'Ce' 'Hf' 'Hf'
'Hf' 'Hf' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -129.982607 | -3.249565 |
156 | -127.903656 | -127.903656 | -126.58864 | -128.2891 | agm003230486 | -129.498565 | 24 | ['Ba' 'Ba' 'Ba' 'Ba' 'Fe' 'Fe' 'Co' 'Co' 'Cl' 'Cl' 'F' 'F' 'F' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -60.14536 | -2.506057 |
157 | -249.40338 | -249.40338 | -247.7249 | -249.05284 | mp-561174 | -251.793005 | 50 | ['Ba' 'Ba' 'Ba' 'Ba' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Cu' 'Te' 'Te'
'Te' 'Te' 'Te' 'Te' 'Te' 'Te' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'Cl' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O'] | -62.292865 | -1.245857 |
158 | -15.741372 | -15.741372 | -15.824831 | -15.829044 | agm001151728 | -16.038499 | 4 | ['Mg' 'Mg' 'Pa' 'Bi'] | 0.54865 | 0.137163 |
159 | -51.44486 | -51.44486 | -51.399254 | -51.491127 | agm001057237 | -52.007524 | 6 | ['Np' 'Np' 'Nb' 'Nb' 'Bi' 'Bi'] | 2.042185 | 0.340364 |
160 | -63.75377 | -63.753777 | -63.173153 | -63.596878 | agm003005658 | -63.348202 | 10 | ['Nb' 'Nb' 'Bi' 'Bi' 'Bi' 'Bi' 'O' 'O' 'O' 'O'] | -7.602254 | -0.760225 |
161 | -147.73807 | -147.73807 | -145.82338 | -147.80467 | oqmd-7889718 | -147.142 | 24 | ['Al' 'Al' 'Al' 'Al' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt'
'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt' 'Pt'] | -11.020609 | -0.459192 |
162 | -45.465836 | -45.46584 | -44.604183 | -45.71023 | agm001418663 | -46.530669 | 4 | ['Al' 'Pu' 'Pu' 'Pu'] | 0.207681 | 0.05192 |
163 | -28.30143 | -28.30143 | -28.19257 | -28.489508 | agm005420394 | -28.590041 | 6 | ['Al' 'Al' 'Al' 'Al' 'Al' 'Re'] | 2.570866 | 0.428478 |
164 | -339.0686 | -339.06854 | -334.24222 | -339.6543 | mp-1228420 | -339.932546 | 42 | ['Ba' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'La' 'Co' 'Si' 'Si' 'Si' 'Si'
'Si' 'Si' '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'] | -130.006163 | -3.095385 |
165 | -21.34873 | -21.348728 | -21.284039 | -21.336296 | agm002637580 | -21.466235 | 4 | ['As' 'Bi' 'Bi' 'W'] | 3.913403 | 0.978351 |
166 | -28.038437 | -28.038437 | -27.663956 | -28.13165 | oqmd-5733711 | -28.2736 | 4 | ['Co' 'Co' 'Lu' 'Mo'] | 1.316839 | 0.32921 |
167 | -36.774475 | -36.774475 | -36.794823 | -36.86848 | agm005993511 | -37.132942 | 7 | ['Mg' 'Pa' 'Pa' 'Bi' 'Bi' 'Bi' 'Bi'] | -1.009727 | -0.144247 |
168 | -11.475807 | -11.475807 | -11.596986 | -11.534959 | agm003997017 | -11.784515 | 4 | ['As' 'As' 'Cd' 'K'] | -0.452257 | -0.113064 |
169 | -30.195473 | -30.195477 | -29.866325 | -30.297523 | agm002292244 | -30.454974 | 4 | ['Lu' 'Co' 'N' 'N'] | -2.137738 | -0.534434 |
170 | -382.34363 | -382.34363 | -376.99472 | -381.6973 | mp-559863 | -380.410117 | 58 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Na' 'Na'
'Na' 'Na' 'Cr' 'Cr' 'Cr' 'Cr' 'Ru' 'Ru' 'Ru' 'Ru' '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'] | -107.675675 | -1.856477 |
171 | -215.21071 | -215.21071 | -210.82509 | -214.85942 | mp-1045901 | -217.58521 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Mg' 'Mg' 'Cu' 'Cu' 'Mo' 'Mo' 'Mo' 'Mo' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -101.478974 | -2.536974 |
172 | -198.83684 | -198.83682 | -197.12419 | -198.84142 | mp-1045695 | -201.873681 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Mg' 'Mg' 'Cu' 'Cu' 'Sb' 'Sb' 'Sb' 'Sb' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -112.659736 | -2.816493 |
173 | -206.20737 | -206.20737 | -201.08183 | -205.92075 | mp-1045867 | -209.658225 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Mn' 'Mn' 'Mn' 'Mn' 'Zn' 'Zn' 'Cu' 'Cu' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -100.936155 | -2.523404 |
174 | -16.302908 | -16.302908 | -16.19984 | -16.21894 | agm001847642 | -16.372908 | 3 | ['Lu' 'Co' 'Se'] | -1.251539 | -0.41718 |
175 | -190.36952 | -190.36952 | -188.29477 | -189.78165 | mp-1045777 | -193.891634 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Zn' 'Zn' 'Cu' 'Cu' 'Sn' 'Sn' 'Sn' 'Sn' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F' 'F'
'F' 'F' 'F' 'F' 'F' 'F' 'F'] | -105.815207 | -2.64538 |
176 | -89.6538 | -89.65381 | -87.81084 | -89.30436 | agm005491686 | -89.710856 | 8 | ['Al' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re'] | 1.168426 | 0.146053 |
177 | -134.81761 | -134.81761 | -135.3436 | -134.67427 | agm003227943 | -134.888094 | 22 | ['K' 'K' 'Ba' 'Cu' 'N' 'N' 'N' 'N' 'N' 'N' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O'] | -17.092444 | -0.776929 |
178 | -10.506717 | -10.506718 | -10.477778 | -10.471968 | agm003954479 | -10.638892 | 3 | ['As' 'Se' 'In'] | 0.25587 | 0.08529 |
179 | -96.1091 | -96.1091 | -95.44113 | -96.15515 | agm004469470 | -96.59205 | 12 | ['Al' 'Al' 'Al' 'Al' 'Al' 'Al' 'Re' 'Re' 'Re' 'Re' 'Re' 'Re'] | 0.551934 | 0.045994 |
180 | -45.58612 | -45.586124 | -45.472477 | -45.52171 | agm004998997 | -46.098179 | 10 | ['Ac' 'Ac' 'La' 'La' 'Pr' 'Pr' 'Sm' 'Sm' 'Sm' 'Sm'] | 0.457658 | 0.045766 |
181 | -140.52684 | -140.52684 | -138.49922 | -140.66951 | mp-557043 | -141.66773 | 19 | ['Ba' 'Ba' 'Nd' 'Nd' 'Ti' 'Ti' 'Cu' 'Cu' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O'] | -49.755682 | -2.61872 |
182 | -19.508688 | -19.508686 | -19.526886 | -19.545006 | agm004171215 | -19.740036 | 4 | ['Pb' 'As' 'As' 'Ir'] | 2.136106 | 0.534027 |
183 | -24.469143 | -24.469143 | -24.43376 | -24.523544 | agm002521185 | -24.966616 | 5 | ['Ru' 'Ru' 'Ru' 'Mg' 'Bi'] | 8.346202 | 1.66924 |
184 | -9.570185 | -9.570184 | -9.700224 | -9.692928 | agm001240540 | -9.778703 | 3 | ['Sb' 'Mg' 'Bi'] | -0.166061 | -0.055354 |
185 | -18.225422 | -18.225426 | -18.134384 | -18.19845 | agm005121803 | -18.498389 | 4 | ['Mg' 'Sc' 'Sc' 'Bi'] | -0.346993 | -0.086748 |
186 | -16.440655 | -16.440655 | -16.379526 | -16.350622 | agm002769975 | -16.341482 | 4 | ['Te' 'Rb' 'N' 'N'] | 4.504059 | 1.126015 |
187 | -686.2791 | -686.2791 | -677.8145 | -686.79834 | mp-556377 | -688.69477 | 102 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba'
'Ba' 'Ba' 'Ba' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Dy'
'Dy' 'Dy' 'Dy' 'Dy' 'Dy' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Zn' 'Pt'
'Pt' 'Pt' 'Pt' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O... | -265.269458 | -2.600681 |
188 | -211.62961 | -211.62961 | -208.9866 | -211.72488 | agm003239493 | -211.495051 | 30 | ['Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Ba' 'Er' 'Er' 'Ir' 'Ir' 'Ru' 'Ru' 'O' 'O' 'O'
'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'] | -65.303969 | -2.176799 |
189 | -154.22934 | -154.22935 | -152.30602 | -154.92963 | agm002108101 | -154.848432 | 16 | ['Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Zr' 'Ru' 'Ru' 'Ru' 'Ru' 'N' 'N' 'N'
'N'] | -15.989182 | -0.999324 |
190 | -306.42847 | -306.42847 | -301.8425 | -306.50555 | mp-1516671 | -306.599681 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Sm' 'Sm' 'Sm' 'Sm' 'Eu' 'Eu' 'Eu' 'Eu' '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'] | -103.425286 | -2.585632 |
191 | -302.48032 | -302.48032 | -297.77377 | -302.14774 | mp-1516734 | -301.893643 | 40 | ['Ba' 'Ba' 'Ba' 'Ba' 'Eu' 'Eu' 'Eu' 'Eu' 'Sn' 'Sn' 'Sn' 'Sn' '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'] | -66.215352 | -1.655384 |
192 | -14.300537 | -14.300538 | -14.427484 | -14.425392 | agm002518106 | -14.402551 | 5 | ['Mg' 'Bi' 'Bi' 'Bi' 'Se'] | 2.334164 | 0.466833 |
193 | -364.77747 | -364.77747 | -353.61792 | -364.83167 | mp-1228787 | -365.621036 | 56 | ['Ba' 'Ba' 'Fe' 'Fe' 'Fe' 'Fe' 'P' 'P' 'P' 'P' 'P' 'P' 'P' 'P' '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'] | -88.872035 | -1.587001 |
194 | -25.25695 | -25.25695 | -25.151545 | -25.254192 | agm004747951 | -25.395585 | 6 | ['Sr' 'Al' 'Al' 'Pt' 'Au' 'Au'] | -3.614728 | -0.602455 |
195 | -65.23523 | -65.23523 | -64.98764 | -65.150345 | agm2000067004 | -65.146779 | 10 | ['Si' 'Si' 'Si' 'Si' 'Se' 'Se' 'N' 'N' 'N' 'N'] | -3.096914 | -0.309691 |
196 | -354.68768 | -354.6877 | -353.61005 | -354.58652 | agm001254100 | -356.923545 | 80 | ['Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'Se' 'N' 'N' 'N'
'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'N' 'Sr'
'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr'
'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr'
'Sr' 'Sr' 'Sr' 'Sr' 'Sr' 'Sr' ... | -67.390224 | -0.842378 |
197 | -102.13616 | -102.13616 | -100.55353 | -102.214905 | agm005526205 | -103.390329 | 19 | ['Zn' 'Zn' 'Tl' 'Tl' 'Ba' 'Ba' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O' 'O'
'Fe' 'Fe' 'Fe'] | -17.272708 | -0.90909 |
198 | -39.080666 | -39.080666 | -38.41418 | -39.42761 | agm002708193 | -39.259385 | 4 | ['Zr' 'W' 'N' 'N'] | -1.061563 | -0.265391 |
199 | -29.752377 | -29.752377 | -29.624949 | -29.553793 | agm002994020 | -30.730921 | 10 | ['Mg' 'Mg' 'Mg' 'Mg' 'Bi' 'Bi' 'Sn' 'Sn' 'Sn' 'Sn'] | -0.519042 | -0.051904 |
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