def setUp(self):
self.silicon = Structure(
Lattice.from_lengths_and_angles([5.47, 5.47, 5.47],
[90.0, 90.0, 90.0]),
["Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si"],
[[0.000000, 0.000000, 0.500000], [0.750000, 0.750000, 0.750000],
[0.000000, 0.500000, 1.000000], [0.750000, 0.250000, 0.250000],
[0.500000, 0.000000, 1.000000], [0.250000, 0.750000, 0.250000],
[0.500000, 0.500000, 0.500000], [0.250000, 0.250000, 0.750000]],
validate_proximity=False,
to_unit_cell=False,
coords_are_cartesian=False,
site_properties=None)
self.smi = StructureMotifInterstitial(self.silicon,
"Si",
motif_types=["tet", "oct"],
op_threshs=[0.3, 0.5],
dl=0.4,
doverlap=1.0,
facmaxdl=1.01)
self.diamond = Structure(
Lattice([[2.189, 0, 1.264], [0.73, 2.064, 1.264], [0, 0, 2.528]]),
["C0+", "C0+"], [[2.554, 1.806, 4.423], [0.365, 0.258, 0.632]],
validate_proximity=False,
to_unit_cell=False,
coords_are_cartesian=True,
site_properties=None)
self.nacl = Structure(Lattice([[3.485, 0,
2.012], [1.162, 3.286, 2.012],
[0, 0, 4.025]]), ["Na1+", "Cl1-"],
[[0, 0, 0], [2.324, 1.643, 4.025]],
validate_proximity=False,
to_unit_cell=False,
coords_are_cartesian=True,
site_properties=None)
self.cscl = Structure(Lattice([[4.209, 0, 0], [0, 4.209, 0],
[0, 0, 4.209]]), ["Cl1-", "Cs1+"],
[[2.105, 2.105, 2.105], [0, 0, 0]],
validate_proximity=False,
to_unit_cell=False,
coords_are_cartesian=True,
site_properties=None)
self.square_pyramid = Structure(
Lattice([[100, 0, 0], [0, 100, 0], [0, 0, 100]]),
["C", "C", "C", "C", "C", "C"], [
[0, 0, 0], [1, 0, 0], [-1, 0, 0], [0, 1, 0], [0, -1, 0], \
[0, 0, 1]], validate_proximity=False, to_unit_cell=False,
coords_are_cartesian=True, site_properties=None)
self.trigonal_bipyramid = Structure(
Lattice([[100, 0, 0], [0, 100, 0], [0, 0, 100]]),
["P", "Cl", "Cl", "Cl", "Cl", "Cl"], [
[0, 0, 0], [0, 0, 2.14], [0, 2.02, 0], [1.74937, -1.01, 0], \
[-1.74937, -1.01, 0], [0, 0, -2.14]], validate_proximity=False,
to_unit_cell=False, coords_are_cartesian=True,
site_properties=None)
def setUp(self):
self.silicon = Structure(
Lattice.from_lengths_and_angles([5.47, 5.47, 5.47],
[90.0, 90.0, 90.0]),
["Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si"],
[[0.000000, 0.000000, 0.500000], [0.750000, 0.750000, 0.750000],
[0.000000, 0.500000, 1.000000], [0.750000, 0.250000, 0.250000],
[0.500000, 0.000000, 1.000000], [0.250000, 0.750000, 0.250000],
[0.500000, 0.500000, 0.500000], [0.250000, 0.250000, 0.750000]],
validate_proximity=False,
to_unit_cell=False,
coords_are_cartesian=False,
site_properties=None)
self.smi = StructureMotifInterstitial(self.silicon,
"Si",
motif_types=["tet", "oct"],
op_threshs=[0.3, 0.5],
dl=0.4,
doverlap=1.0,
facmaxdl=1.01)
