Prototype Crystals
A collection of sample crystals.
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In order to test out the code, it is useful to have sample crystals. At present, there is a script called pm-prototype-xtal which contains such data, and the information can be seen via tab completely print-attribute. This is only meant to be temporary until we have a more polished solution.
$ pm-prototype-xtal --print-attribute perovskite
lattice_vectors:
[[ 3.91300000, 0.00000000, 0.00000000],
[ 0.00000000, 3.91300000, 0.00000000],
[ 0.00000000, 0.00000000, 3.91300000]]
basis_atoms:
Sr:
[[ 0.50000000, 0.50000000, 0.50000000]]
Ti:
[[ 0.00000000, 0.00000000, 0.00000000]]
O:
[[ 0.50000000, 0.00000000, 0.00000000],
[ 0.00000000, 0.50000000, 0.00000000],
[ 0.00000000, 0.00000000, 0.50000000]]
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