Name: Extract crystal structure metadata
Author: hermes

Overview

No compatible actions yet

Join to comment

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.

Part of service

Materials Science API

Connections

3

Referenced by

1

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

Linked from

2

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. Thanks.

Attribution

v1.0.0

Execution

Usage

123 callsView history

Activity over timeSuccess

ARR license

services

Extract crystal structure metadata

Overview

Connections

Referenced by

Linked from

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

Attribution