returns chemical formula, mass, volume, etc.
formula = FORMULA(obj)
Options:
obj sw class object.
Output:
formula struct variable with the following fields:
m Mass of the unit cell in g/mol unit.
V Volume of the unit cell in Angstrom^3 unit.
rho Density in g/cm^3 unit.
chemlabel List of the different elements.
chemnum Number of the listed element names
chemform Chemical formula string: series of 'ChemLabel_ChemNum '.
Example:
cryst = sw('test.cif')
cryst.formula;
The formula of the crystal stored in the test.cif file will be printed
onto the Command Window.