Structure
The total number of atoms in the structure is indicated.
The calculated radius is half the distance between the closer
atoms, so the corresponding spheres touch each other and the
other spheres have a small space between them.
The maximum radius is the radius that the spheres should have
to achieve the maximum possible density, 0.74. This density
is obtainable only in the most compact crystalline structures,
so in random close packing structures the spheres would be
superimposed.
The density is obtained dividing the occupied and total volumes,
considering that all the spheres have the calculated radius. This
density is usually between 0.62 and 0.64 in RCP structures.
Geometrical Neighbours
After scanning all the potential neighbours of each atom,
the minimum and maximum number of neighbours, plus the
average value and the standard deviation are reported.
The geometrical neighbours are all the atoms that are
closer to the central atom than the maximum radius.
Topological Neighbours
After scanning all the potential neighbours of each atom,
the minimum and maximum number of neighbours, plus the
average value and the standard deviation are reported.
The topological neighbours are all the atoms that can touch
the central atom, after moving both spheres until they touch
at half-distance, without interfering with the other spheres.