Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
file.cif→JSON
34 uses
Structure relaxation via NequIP-OAM-XL
file.cif→file.cif
32 uses
Relax a crystal structure with animation
file.cif→file.mp4
29 uses
Exchange couplings (TB2J)
file.cif→file.json
28 uses
Crystal-Likeness Score (synthesizability) from CIF
file.cif→JSON
24 uses
Predict Seebeck coefficient and band gap
file.cif→JSON
24 uses
Create an interstitially doped structure
file.cif→file.cif
22 uses
DFT structure relaxation
file.cif→file.cif
19 uses
Calculate magnetic anisotropy energy
file.cif→JSON
15 uses
Energy Gate Check
file.cif→unknown
10 uses
Simulate an X-ray diffraction pattern
file.cif→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→file.json
4 uses
Check phonon stability
file.cif→file.png
4 uses
Ground-state SCF
file.cif→file.cubefile.cube
3 uses
Charge density
file.cif→file.cubefile.cube
2 uses
Density of states
file.cif→JSON
2 uses
Band gap
file.cif→JSON
2 uses
Check whether a CIF is a valid crystal structure
file.cif→JSON
Generate OLED features from a CIF
file.cif→dataset
Projected density of states
file.cif→JSON
Estimate minimum lattice thermal conductivity
file.cif→JSON
Generate surface slabs
file.cif→file.zip
Generate point-defect candidates
file.cif→file.zip
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CeFe12 corrected benchmark CIF. ThMn12-type, I4/mmm (#139), a=8.40, c=4.72 Å. Ce at 2a, Fe at 8f/8i (x=0.36)/8j (x=0.167). Corrected 8j parameter from Apollo's original x=0.28 to experimental ThMn12 value x=0.167, which resolves the unphysical 1.233 Å Fe-Fe contacts to 1.538 Å.