Compute the phonon band structure of a crystal using the finite-displacement method with configurable ML interatomic potential force constants. Upload a CIF file and receive a phonon dispersion plot (PNG) showing vibrational frequencies along high-symmetry paths in the Brillouin zone. Useful for assessing dynamical stability: imaginary frequencies indicate structural instability. Rejects CIFs with overlapping atoms unless bypass_cif_health_screen is set.
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617 callsView historyTwo Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)
Full analysis of two Mn-Mo-B boride candidates from Will's TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Cmmm, Tc=181K, higher Tc) and Mo₆B₄Mn₄ (P2/m, Tc=83K, higher Ms). Phonon stability, CHGNet moments, TB2J exchange couplings, and side-by-side comparison.
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Welcome to 2d-materials
Explore monolayers and layered materials with reusable structures and calculations.
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Crowd-sourced rare-earth-free magnet discovery
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