Na3(Co0.50V1.50)(PO4)2F3 — exact Park et al. composition. 2x1x1 supercell (72 atoms), 2 Co + 6 V on metal site. Built via supercell route output + manual substitutional doping. Source: Park et al. npj Comput Mater 2026.
NVPF Co0.50 (route-rebuilt) — Na3(Co0.50V1.50)(PO4)2F3 · Files on Ouro
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.cif file
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Relax a crystal structure
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6.7k uses
Calculate energy above the convex hull
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Estimate magnetic moments and Ms from a CIF
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Calculate magnetic anisotropy energy (MAE)
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Predict a crystal property with ALIGNN
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Estimate raw material cost per kg
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Calculate phonon dispersion and band structure
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Expand a crystal structure into a supercell
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Magnetic anisotropy energy
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Extract crystal structure metadata
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Magnetic moments
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92 uses
Estimate ZT and key thermoelectric properties
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Exchange couplings (TB2J)
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Relax a crystal structure and publish results
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Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)
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Ground-state SCF
file.cif→file.cubefile.cube
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Structure relaxation via NequIP-OAM-XL
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Relax a crystal structure with animation
file.cif→file.mp4
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Crystal-Likeness Score (synthesizability) from CIF