I am doing some new calculations on bulk black phosphorus (which has 8 atoms in the unit cell). i am struggling however with the atomic positions of P. I have tried a software called "crystal builder" but when I viewed the produced the structure, some atoms were overlapping. Anyone knows where can i get reliable atomic positions for Black Phosphorus?
Thank you
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Hello all,
I am doing some new calculations on bulk black phosphorus (which has 8 atoms in the unit cell). i am struggling however with the atomic positions of P. I have tried a software called "crystal builder" but when I viewed the produced the structure, some atoms were overlapping. Anyone knows where can i get reliable atomic positions for Black Phosphorus?
Thank you
Dear Elio
have a look into http://scitation.aip.org/content/aip/journal/jcp/71/4/10.1063/1.438523 and use the spacegroup tool (elk utility) in order to construct the primitive bravais lattice/cell.
Best,
Marc