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 ų
     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.
  • chemlabel List of the different elements.
  • chemnum Number of the listed element names
  • chemform Chemical formula string.