Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
file.cif→JSON
18 uses
Calculate magnetic anisotropy energy
file.cif→JSON
14 uses
Magnetic moments
file.cif→JSON
12 uses
Magnetic anisotropy energy
file.cif→JSON
7 uses
Simulate an X-ray diffraction pattern
file→file.xy
7 uses
Analyze a CIF and create a structure report
file.cif→post
6 uses
Synthesis report from CIF file
file.cif→file.html
5 uses
Band structure
file.cif→JSON
4 uses
Check phonon stability
file.cif→file.png
4 uses
Ground-state SCF
file.cif→JSON
3 uses
Charge density
file.cif→JSON
2 uses
Density of states
file.cif→JSON
2 uses
Band gap
file.cif→JSON
2 uses
Projected density of states
file.cif→JSON
Generate surface slabs
file→file.zip
Generate OLED features from a CIF
file.cif→dataset
Generate point-defect candidates
file→file.zip
Estimate minimum lattice thermal conductivity
file.cif→JSON
Exchange couplings (TB2J)
file.cif→JSON
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MgAl2O4 normal spinel (Fd-3m, a=8.083 Å), 56 atoms, properly built with ASE crystal builder. Classic stable spinel used as control for Orb v3 symmetry preservation test. Min distance 1.92 Å.
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.