Supercell 2x2x2 of NaB2 (Space group: Fm-3m, 1536 symmetry operations)

Predicted CIF from PXRD generated with deCIFer

deCIFer-generated CIF from PXRD input

PXRD sample file, from Tackling Real-World Crystal Structure Prediction from Powder X-ray Diffraction Data by Frederik Lizak Johansen and Adam F. Sapnik et. al.

PXRD sample file, from Tackling Real-World Crystal Structure Prediction from Powder X-ray Diffraction Data by Frederik Lizak Johansen and Adam F. Sapnik et. al.

PXRD sample file, from Tackling Real-World Crystal Structure Prediction from Powder X-ray Diffraction Data by Frederik Lizak Johansen and Adam F. Sapnik et. al.

deCIFer-generated CIF from PXRD input

deCIFer-generated CIF from PXRD input

SKY synthesis analysis and recommendations for NiW

SKY synthesis analysis and recommendations for NiMo

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -441.8196 eV; energy change = -343.0562 eV; symmetry: P1 → P1

Phase diagram of AlNi18NO74; eabovehull: 0.500530 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -435.4059 eV; energy change = -185.6014 eV; symmetry: P1 → P1

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -441.8209 eV; energy change = -343.0575 eV; symmetry: P1 → P1

8 generated crystal structures for the chemical system Fe-W-B