Hello everyone
Does anybody know atoms file of Zr-foil?
I checked it in atoms.inp archive but it is no there.
so
I made it as following:
title name: Zirconium
title formula: Zr
title sites: Zr1
title refer1:
title refer2:
title schoen:
title notes1: metal, hexagonal close packed
space p 63/ m m c
a = 3.232 b = 3.232 c = 514.7
alpha= 90
rmax = 6.00
core = Zr1
atom
Zr 0.33333 0.66667 0.25000 Zr1
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is it right?