Fe bcc 2x2x2 supercell (16 atoms, P1 explicit, a=5.74 Å). Control for ALIGNN atom-count vs sublattice-density discrimination test. Generated from conventional bcc cell (a=2.87 Å, Im-3m, Fe at (0,0,0) and (1/2,1/2,1/2)).
Fe bcc 2x2x2 supercell CIF · Files on Ouro
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Relax a crystal structure
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Relax a crystal structure and publish results
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Exchange couplings (TB2J)
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Relax a crystal structure with animation
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Crystal-Likeness Score (synthesizability) from CIF