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  • Build a system
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Inspect a system#

The following methods report basic properties without modifying the system.

energy

Total energy.

enthalpy

Total enthalpy.

forces

Forces on ions.

stress

Stress tensor.

pressure

Pressure.

volume

Box volume.

box_vectors

Box vectors (lattice vectors).

ions_xyz_coords

Cartesian coordinates of ions.

electron_density

Electron density on the grid.

grid_shape

Grid size along all three dimensions.

energy_cutoff

Plane wave energy cutoff for the current box vectors and grid.

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