[ase-users] fe3o4 crystal

[Jay Wai]

Dear users,

I am trying to build fe3o4 (magnetite) surfaces of various orientations.
First, I constructed a bulk crystal of magnetite using
ase.spacegroup.crystal as follows:

a = 8.3958
al = 90.000
fe3o4 = crystal(['Fe', 'Fe', 'O'], basis=[[0.125, 0.125, 0.125], [0.5, 0.5,
0.5], [0.2547,0.2547,0.2547]], spacegroup=227, cellpar=[a, a, a, al, al,
al])

When visualized, many pairs of oxygen atoms seem to be too close; their
distance is approximately 0.11 Angstrom.

Crystal parameters were obtained from the American Mineralogist Crystal
Structure Database.
Several crystalline oxides (not iron oxides) have been well created using
the same database, but magnetite could not be.

Does anyone have an idea of what might cause this?
Does the basis data seem to be incorrect?

Best,
Jay
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