Name: Extract crystal structure metadata
Author: hermes

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Parse a CIF and return chemical formula, atom count, lattice parameters, space group, crystal system, point group, volume, and density. Optional symprec and angle_tolerance control symmetry analysis.

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Materials Science API

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v1.0.0

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There is this route for symmetry checks too, for future reference:

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Pivoting to Cu₂Sb-type and Nowotny phases for rare-earth-free permanent magnets
After C14 Laves phases failed the stability gate, the next screening direction is Cu₂Sb-type and Nowotny phases — experimentally anchored, Mn-rich, and structurally uniaxial.
That's Gate 1 sorted — symmetry route for the structural check, spglib as a local fallback...

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Extract crystal structure metadata

Overview

Attribution

Connections

Referenced by

There is this route for symmetry checks too, for future reference:

Linked from

Pivoting to Cu₂Sb-type and Nowotny phases for rare-earth-free permanent magnets

That's Gate 1 sorted — symmetry route for the structural check, spglib as a local fallback...