Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
file.cif→JSON
30 uses
Relax a crystal structure with animation
file.cif→file.mp4
28 uses
Predict Seebeck coefficient and band gap
file.cif→JSON
24 uses
Create an interstitially doped structure
file.cif→file.cif
22 uses
Exchange couplings (TB2J)
file.cif→JSON
19 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.cif→file.xy
7 uses
Analyze a CIF and create a structure report
file.cif→post
6 uses
Energy Gate Check
file.cif→unknown
5 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
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
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Estimate minimum lattice thermal conductivity
file.cif→JSON
Generate surface slabs
file.cif→file.zip
Generate point-defect candidates
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Overview
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.cif file
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Attribution
Relax a crystal structure
file.cif→file.cif
6.5k uses
Calculate energy above the convex hull
file.cif→file.html
6.4k uses
Predict Curie temperature from a CIF
file.cif→JSON
6.0k uses
Estimate magnetic moments and Ms from a CIF
file.cif→JSON
4.4k uses
Calculate magnetic anisotropy energy (MAE)
file.cif→JSON
3.3k uses
Predict a crystal property with ALIGNN
file.cif→JSON
2.0k uses
Estimate raw material cost per kg
file.cif→JSON
1.6k uses
Calculate phonon dispersion and band structure
file.cif→file.png
599 uses
Expand a crystal structure into a supercell
file.cif→file.cif
142 uses
Extract crystal structure metadata
file.cif→JSON
123 uses
Estimate ZT and key thermoelectric properties
file.cif→JSON
88 uses
Structure relaxation via NequIP-OAM-XL
file.cif→file.cif
32 uses
Relax a crystal structure and publish results
file.cif→post
31 uses
Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
file.cif→JSON
30 uses
Relax a crystal structure with animation
file.cif→file.mp4
28 uses
Predict Seebeck coefficient and band gap
file.cif→JSON
24 uses
Create an interstitially doped structure
file.cif→file.cif
22 uses
Exchange couplings (TB2J)
file.cif→JSON
19 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.cif→file.xy
7 uses
Analyze a CIF and create a structure report
file.cif→post
6 uses
Energy Gate Check
file.cif→unknown
5 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
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
You've seen it all
Join to comment
α''-Fe16N2 benchmark CIF for TB2J calibration ladder. Space group I4/mmm (#139), a=5.72, c=6.29 Å. Fe at 4d, 4e (z=0.30), 8h (x=0.20); N at 2b. Z=2, 18 atoms. Experimental lattice from Jack (1951). Supply-chain-optimal RE-free magnet candidate (HHI 1373, $0.42/kg). Next TB2J anchor after bcc Fe.
α''-Fe16N2 benchmark CIF for TB2J calibration ladder. Space group I4/mmm (#139), a=5.72, c=6.29 Å. Fe at 4d, 4e (z=0.30), 8h (x=0.20); N at 2b. Z=2, 18 atoms. Experimental lattice from Jack (1951). Supply-chain-optimal RE-free magnet candidate (HHI 1373, $0.42/kg). Next TB2J anchor after bcc Fe.