Data analysis
Analysis runs on the structure, trajectory or converged state already loaded. Nothing is exported to a second tool, so the numbers on screen belong to the calculation you are looking at.
Each phonon mode at a given q is projected onto the irreducible representations of the little group, so the dispersion comes back labelled: which branches are Raman active, which are infrared active, which are silent. The assignment is made from the computed eigenvectors, not inferred from the space group alone, so it survives the symmetry lowering that a defect, an adsorbate or an applied strain introduces.
The same analysis applied to the Bloch states: irreducible-representation labels at every high-symmetry point, taken from the first-principles wavefunctions. Band connectivity and inverted orderings are then read off the labels instead of guessed from the shape of the bands, which is what a topological argument actually rests on.
g(r) for the whole cell or per element pair, with the coordination number following from the running integral out to the first minimum. Averaged over a trajectory it is the structural fingerprint of a liquid or an amorphous phase; on a single frame it is the quickest check that a relaxation has not quietly collapsed.
S(q), computed from the pair statistics or directly from the positions, is the diffraction pattern the model predicts. This is where a structural model is confirmed against a measured XRD or neutron pattern, or discarded.
Coordination from a distance cutoff or a Voronoi tessellation, per atom and per element pair. The generalized coordination number weights each neighbour by its own coordination, which orders adsorption energies across terraces, steps, kinks and vacancies far better than the plain count, and can colour the structure directly in the viewport.
Everything below runs on the structure or trajectory already loaded. No export, no second tool, no format conversion.
Representations, spatial references, volumetric data, rendering.
Band structures, phonons, optics, Wannier functions, and how runs are executed.