spinw.formula method#

Syntax#

formula = formula(obj)

Description#

result = formula(obj) returns chemical mass, density, cellvolume etc. of obj.

Examples#

The formula of the crystal stored in the https://raw.githubusercontent.com/SpinW/Models/master/cif/Ca2RuO4.cif linked file will be printed onto the Command Window.

cryst = spinw('https://raw.githubusercontent.com/SpinW/Models/master/cif/Ca2RuO4.cif')
cryst.formula

Output

     Chemical formula:  Ca2O4Ru1
     Formula mass:       245.224 g/mol
     Formula in cell:          4 units
     Cell volume:        355.397 Å³
     Density:              4.583 g/cm³

Name-Value Pair Arguments#

'obj': spinw object.

Output Arguments#

formula struct variable with the following fields:

m Mass of the unit cell in g/mol units.
V Calculated volume of the unit cell in length units (defined in spinw.unit).
rho Density in g/cm\(^3\).
chemlabel List of the different elements.
chemnum Number of the listed element names
chemform Chemical formula string.