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
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88 uses
Predict a crystal property with ALIGNN
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36 uses
Structure relaxation via NequIP-OAM-XL
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32 uses
Relax a crystal structure and publish results
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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
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14 uses
Predict Seebeck coefficient and band gap
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14 uses
Simulate an X-ray diffraction pattern
file.cif→file.xy
6 uses
Synthesis report from CIF file
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5 uses
Check phonon stability
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3 uses
Generate surface slabs
file.cif→file.zip
Generate point-defect candidates
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Estimate minimum lattice thermal conductivity
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C15 Laves phase MgCu2, Fd-3m (#227), 24-atom conventional cell. Mg at 8a (1/8,1/8,1/8), Cu at 16d (0,0,1/2). Zero free Wyckoff parameters. Built for Wyckoff gradient discriminator test — metallic bonding at Fd-3m, same Laves AB2 topology as C14.