def polarGroupUsedInMP():
"""
Materials Project has more space groups than normal convention. This function finds
all the polar groups for materials project extended list of space groups.
"""
# This is a list of the point groups as noted in pymatgen
point_groups = []
for i in range(1,231):
symbol = sg_symbol_from_int_number(i)
point_groups.append(SYMM_DATA['space_group_encoding'][symbol]['point_group'])
# Note that there are 40 of them, rather than 32.
print("Number of point groups denoted in pymatgen: {}".format(len(set(point_groups))))
# This is because multiple conventions are used for the same point group.
# This dictionary can be used to convert between them.
point_group_conv = {'321' :'32', '312': '32', '3m1' :'3m', '31m': '3m',
'-3m1' : '-3m', '-31m': '-3m', '-4m2': '-42m', '-62m': '-6m2' }
# Using this dictionary we can correct to the standard point group notation.
corrected_point_groups = [point_group_conv.get(pg, pg) for pg in point_groups]
# Which produces the correct number of point groups. 32.
print("Number of point groups in conventional notation: {}".format(len(set(corrected_point_groups))))
# There are 10 polar point groups
polar_point_groups = ['1', '2', 'm', 'mm2', '4', '4mm', '3', '3m', '6', '6mm']
# Polar spacegroups have polar point groups.
polar_spacegroups = []
# There are 230 spacegroups
for i in range(1,231):
symbol = sg_symbol_from_int_number(i)
pg = SYMM_DATA['space_group_encoding'][symbol]['point_group']
if point_group_conv.get(pg, pg) in polar_point_groups:
polar_spacegroups.append(i)
# 68 of the 230 spacegroups are polar.
print("Number of polar spacegroups: {}".format(len(polar_spacegroups)))
return polar_spacegroups
def cellsize(sg):
"""
Returns the number of duplications in the conventional lattice
"""
symbol = sg_symbol_from_int_number(sg)
letter = symbol[0]
if letter == 'P':
return 1
if letter in ['A', 'C', 'I']:
return 2
elif letter in ['R']:
return 3
elif letter in ['F']:
return 4
else: return "Error: Could not determine lattice type"
def spacegroup(self):
sg_symbol = sg_symbol_from_int_number(self.spacegroup_number)
return SpaceGroup(sg_symbol)
target = spacegroups_all_classes[str(atoms.info['target'])]
y_true_spglib_all_classes.extend([target])
#atom_class_true = spacegroup_dict[target]
# y_true.extend(atom_class_true)
#mg_structure = AseAtomsAdaptor.get_structure(prototypes[0]*(4,4,4))
#finder = SpacegroupAnalyzer(mg_structure)
#symb = finder.get_space_group_symbol()
# loose
#spno = ase_get_spacegroup(atoms, symprec=0.1).no
spno = get_spacegroup(atoms, symprec=0.1, angle_tolerance=5)[0]
sg_sym = sg_symbol_from_int_number(
spno, hexagonal=False
) # hexagonal should be false, otherwise geth H at the end for rhombohedral groups 160,166,155,146,148,167 etc
# only include structures from aflow for testing spglib
if atoms.info[
'target'] in materials_being_allowed: #targets_ordered_by_materialtype['Binaries'] or atoms.info['target'] in targets_ordered_by_materialtype['Elemental_solids']:
y_pred_loose.extend([sg_sym])
y_true_spglib.extend([target])
y_pred_loose_all_classes.extend([sg_sym])
# tight
#spno = ase_get_spacegroup(atoms, symprec=1e-3).no
spno = get_spacegroup(atoms, symprec=1e-4,
angle_tolerance=1)[0]
sg_sym = sg_symbol_from_int_number(
spno, hexagonal=False
) # hexagonal should be false, otherwise geth H at the end for rhombohedral groups 160,166,155,146,148,167 etc
# only include structures from aflow for testing spglib