Calculate magnetic saturation and related properties
file.cif→JSON
4.4k uses
Calculate magnetic anisotropy energy (MAE)
file.cif→JSON
3.3k uses
Calculate the estimated raw material cost per kg
file.cif→JSON
1.6k uses
Calculate phonon dispersion and band structure
file.cif→file.png
590 uses
Create a supercell from a material
file.cif→file.cif
136 uses
Get basic structural information from a CIF file
file.cif→JSON
122 uses
Estimate ZT and key thermoelectric properties
file.cif→JSON
88 uses
Predict a crystal property with ALIGNN
file.cif→JSON
36 uses
Structure relaxation via NequIP-OAM-XL
file.cif→file.cif
32 uses
Relax a crystal structure and publish results
file.cif→post
30 uses
Relax a crystal structure with animation
file.cif→file.mp4
27 uses
Create an interstitially doped structure
file.cif→file.cif
21 uses
Calculate magnetic anisotropy energy
file.cif→JSON
14 uses
Predict Seebeck coefficient and band gap
file.cif→JSON
14 uses
Simulate an X-ray diffraction pattern
file.cif→file.xy
6 uses
Synthesis report from CIF file
file.cif→file.html
5 uses
Check phonon stability
file.cif→file.png
3 uses
Generate surface slabs
file.cif→file.zip
Generate point-defect candidates
file.cif→file.zip
Estimate minimum lattice thermal conductivity
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Corrected TbMn6Sn6 kagome magnet (P6/mmm #191, a=5.524, c=9.015 Å). HfFe6Ge6-type structure, 13 atoms. Mn at 6i (x=0.5, z=0.2503). The original CIF had z=0.5 for Mn which collapsed to 3g, giving only 3 Mn and triggering spglib's 'too close distance between atoms' error.