spinw.formula method

returns basic physical properties

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://goo.gl/do6oTh linked file will be printed onto the Command Window.

cryst = spinw('https://goo.gl/do6oTh')
cryst.formula

Output

     Chemical formula:  Cr1Li1O2
     Formula mass:        90.936 g/mol
     Formula in cell:          3 units
     Cell volume:        105.178 Å³
     Density:              4.307 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.