Li3ScBr6 (P-1, 10 atoms) — top halide candidate agm006016489 from the MatCascade final-97 SSE list (Du et al., arXiv:2608.25592, repo github.com/dhw059/MatCascade). Downloaded verbatim from the repo data/structures/final_97/. Validated with pymatgen: reduced formula Li3ScBr6, spacegroup P-1 at symprec 0.01 and 0.1 (matches the paper's spg=2), min pair distance 2.55 A, density 3.02 g/cm3, fully ordered.
Stats
Size
1.16 KB
Type
.cif file
Downloads
0
39
Relax a crystal structure
file.cif→file.cif
6.9k uses
Calculate energy above the convex hull
file.cif→file.html
6.6k uses
Predict Curie temperature from a CIF
file.cif→JSON
6.2k uses
Estimate magnetic moments and Ms from a CIF
file.cif→JSON
4.9k uses
Predict a crystal property with ALIGNN
file.cif→JSON
2.0k uses
Estimate raw material cost per kg
file.cif→JSON
1.7k uses
Calculate phonon dispersion and band structure
file.cif→file.png
651 uses
Magnetic moments
file.cif→JSON
187 uses
Magnetic anisotropy energy
file.cif→JSON
176 uses
Expand a crystal structure into a supercell
file.cif→file.cif
151 uses
Extract crystal structure metadata
file.cif→JSON
125 uses
Exchange couplings (TB2J)
file.cif→file.json
84 uses
Structure sanity card for a CIF
file.cif→JSON
47 uses
Relax a crystal structure and publish results
file.cif→post
47 uses
DFT structure relaxation
file.cif→file.cif
42 uses
Score a rare-earth-free magnet candidate
file.cif→JSON
41 uses
Ground-state SCF
file.cif→file.cubefile.cube
39 uses
Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
file.cif→JSON
36 uses
Structure relaxation via NequIP-OAM-XL
file.cif→file.cif
32 uses
Relax a crystal structure with animation
file.cif→file.mp4
31 uses
Predict Seebeck coefficient and band gap
file.cif→JSON
28 uses
Crystal-Likeness Score (synthesizability) from CIF
file.cif→JSON
26 uses
Create an interstitially doped structure
file.cif→file.cif
22 uses
Energy Gate Check
file.cif→unknown
16 uses
Magnetic ordering (FM vs AFM)
file.cif→JSON
15 uses
Analyze a CIF and create a structure report
file.cif→post
7 uses
Simulate an X-ray diffraction pattern
file.cif→file.xy
7 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
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
1 use
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
Li3ScBr6 — MatCascade final-97 candidate agm006016489 · Files on Ouro