def test_from_magnetic_spacegroup(self):
# AFM MnF
s1 = Structure.from_magnetic_spacegroup("P4_2'/mnm'", Lattice.tetragonal(4.87, 3.30),
["Mn", "F"],
[[0, 0, 0],
[0.30, 0.30, 0.00]],
{'magmom': [4, 0]})
self.assertEqual(s1.formula, "Mn2 F4")
self.assertEqual(sum(map(float, s1.site_properties['magmom'])), 0)
self.assertEqual(max(map(float, s1.site_properties['magmom'])), 4)
self.assertEqual(min(map(float, s1.site_properties['magmom'])), -4)
# AFM LaMnO3, ordered on (001) planes
s2 = Structure.from_magnetic_spacegroup("Pn'ma'", Lattice.orthorhombic(5.75, 7.66, 5.53),
["La", "Mn", "O", "O"],
[[0.05, 0.25, 0.99],
[0.00, 0.00, 0.50],
[0.48, 0.25, 0.08],
[0.31, 0.04, 0.72]],
{'magmom': [0, Magmom([4, 0, 0]), 0, 0]})
self.assertEqual(s2.formula, "La4 Mn4 O12")
self.assertEqual(sum(map(float, s2.site_properties['magmom'])), 0)
self.assertEqual(max(map(float, s2.site_properties['magmom'])), 4)
self.assertEqual(min(map(float, s2.site_properties['magmom'])), -4)
def test_from_magnetic_spacegroup(self):
# AFM MnF
s1 = Structure.from_magnetic_spacegroup(
"P4_2'/mnm'", Lattice.tetragonal(4.87, 3.30), ["Mn", "F"],
[[0, 0, 0], [0.30, 0.30, 0.00]], {'magmom': [4, 0]})
self.assertEqual(s1.formula, "Mn2 F4")
self.assertEqual(sum(map(float, s1.site_properties['magmom'])), 0)
self.assertEqual(max(map(float, s1.site_properties['magmom'])), 4)
self.assertEqual(min(map(float, s1.site_properties['magmom'])), -4)
# AFM LaMnO3, ordered on (001) planes
s2 = Structure.from_magnetic_spacegroup(
"Pn'ma'", Lattice.orthorhombic(5.75, 7.66,
5.53), ["La", "Mn", "O", "O"],
[[0.05, 0.25, 0.99], [0.00, 0.00, 0.50], [0.48, 0.25, 0.08],
[0.31, 0.04, 0.72]], {'magmom': [0, Magmom([4, 0, 0]), 0, 0]})
self.assertEqual(s2.formula, "La4 Mn4 O12")
self.assertEqual(sum(map(float, s2.site_properties['magmom'])), 0)
self.assertEqual(max(map(float, s2.site_properties['magmom'])), 4)
self.assertEqual(min(map(float, s2.site_properties['magmom'])), -4)
