(03) DFT-Relaxed SCIGEN Materials

A collection of <b>24,742 materials</b> successfully converged from DFT relaxation runs (out of 26,000 candidates).Each material folder includes:<b>POSCAR</b>: structure before DFT relaxation<b>CONTCAR</b>: structure after relaxation<b>output.dat</b>: summary of DFT results, including <code>E_start/atom</code>, <code>E_final/atom</code>, <code>E_diff/atom</code>, <code>E_conv</code>, <code>F_max (eV/Å)</code>, <code>N_step</code>, <code>d_latt (Å)</code>, and <code>d_xyz (Å)</code>Supplementary database tables (.csv) are also provided.<br>Material IDs follow the lattice abbreviations in (01).Triangular: <code>tri</code>Honeycomb: <code>hon</code>Kagome: <code>kag</code>Square: <code>sqr</code>Elongated triangular: <code>elt</code>Snub square: <code>sns</code>Truncated square: <code>tsq</code>Small rhombitrihexagonal: <code>srh</code>Snub hexagonal: <code>snh</code>Truncated hexagonal: <code>trh</code>Lieb: <code>lieb</code>