Magnetite above the Verwey transition

Content of file fe3o4.py
Intermediate T, just above TV
S//[001], but charges are still as in the high T phase
inverted spinell: Fe_T³⁺ Fe_O²⁺Fe_O³⁺

import ase
from ase.lattice.spacegroup import crystal
a = 8.3940
fe3o4=crystal(['Fe','Fe','O'], 
magmoms=[(0., 0., -4.44),(0., 0., -4.44),(0., 0., -4.44),(0., 0., -4.44),
(0., 0., -4.44),(0., 0., -4.44),(0., 0., -4.44),(0., 0., -4.44),
(0., 0., 4.17),(0., 0., 4.17),(0., 0., 4.17),(0., 0., 4.17),
(0., 0., 4.17),(0., 0., 4.17),(0., 0., 4.17),(0., 0., 4.17),
(0., 0., 4.17),(0., 0., 4.17),(0., 0., 4.17),(0., 0., 4.17),
(0., 0., 4.17),(0., 0., 4.17),(0., 0., 4.17),(0., 0., 4.17),
(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),
(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),
(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),
(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),
(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),
(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),
(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),
(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0),(0.0, 0.0, 0.0)], 
                basis=[(0.12500,  0.12500,  0.12500), (0.5, 0.5, 0.5), (0.25480,  0.25480,  0.25480)], 
                setting=2,
                spacegroup=227, cellpar=[a, a, a, 90, 90, 90],
                size=(2,2,1),pbc=False)
# List of atom types
# the moments are inserted according to the multiplicity of the site in the conventional cell
# the basis gives the cells coordinates of the representative of each atom type
# the Fe and O positions are given according to settings = 2! 
ase.visualize.view(fe3o4)

Index