[docs]
CRYSTAL_SYSTEMS = {
1: "triclinic",
2: "monoclinic",
3: "orthorhombic",
4: "tetragonal",
5: "trigonal",
6: "hexagonal",
7: "cubic",
}
[docs]
LATTICE_SYSTEMS = {
1: "triclinic",
2: "monoclinic",
3: "orthorhombic",
4: "tetragonal",
5: "rhombohedral",
6: "hexagonal",
7: "cubic",
}
[docs]
CRYSTAL_LATTICE_SYSTEMS = {
1: "triclinic",
2: "monoclinic",
3: "orthorhombic",
4: "tetragonal",
5: "trigonal-rhombohedral",
6: "trigonal-hexagonal",
7: "hexagonal",
8: "cubic",
}
[docs]
RHOMBOHEDRAL_SPACE_GROUPS_WIKIPEDIA = ["R3", "R-3", "R32", "R3m", "R3c", "R-3m", "R-3c"]
[docs]
POINT_SYMMETRIES = {
1: "enantiomorphic-polar",
2: "centrosymmetric",
3: "polar",
4: "enantiomorphic",
5: "non-centrosymmetric",
}
# Dictionary summarising Wikipedia's crystal classes table
# See: https://en.wikipedia.org/wiki/Crystal_system#Crystal_classes
# See: http://pd.chem.ucl.ac.uk/pdnn/symm2/group32.htm
# Each item in the dictionary contains a list of:
# - crystal class name
# - crystal system
# - list of point groups in Hermann-Mauguin format as in pymatgen
# - point symmetry
[docs]
CRYSTAL_CLASSES_WIKIPEDIA = {
1: ["pedial", "triclinic", ["1"], "enantiomorphic-polar"],
2: ["pinacoidal", "triclinic", ["-1"], "centrosymmetric"],
3: ["sphenoidal", "monoclinic", ["2"], "enantiomorphic-polar"],
4: ["domatic", "monoclinic", ["m"], "polar"],
5: ["prismatic", "monoclinic", ["2/m"], "centrosymmetric"],
6: ["rhombic-disphenoidal", "orthorhombic", ["222"], "enantiomorphic"],
7: ["rhombic-pyramidal", "orthorhombic", ["mm2"], "polar"],
8: ["rhombic-dipyramidal", "orthorhombic", ["mmm"], "centrosymmetric"],
9: ["tetragonal-pyramidal", "tetragonal", ["4"], "enantiomorphic-polar"],
10: ["tetragonal-disphenoidal", "tetragonal", ["-4"], "non-centrosymmetric"],
11: ["tetragonal-dipyramidal", "tetragonal", ["4/m"], "centrosymmetric"],
12: ["tetragonal-trapezohedral", "tetragonal", ["422"], "enantiomorphic"],
13: ["ditetragonal-pyramidal", "tetragonal", ["4mm"], "polar"],
14: [
"tetragonal-scalenohedral",
"tetragonal",
["-42m", "-4m2"],
"non-centrosymmetric",
],
15: ["ditetragonal-dipyramidal", "tetragonal", ["4/mmm"], "centrosymmetric"],
16: ["trigonal-pyramidal", "trigonal", ["3"], "enantiomorphic-polar"],
17: ["rhombohedral", "trigonal", ["-3"], "centrosymmetric"],
18: [
"trigonal-trapezohedral",
"trigonal",
["32", "321", "312"],
"enantiomorphic",
],
19: ["ditrigonal-pyramidal", "trigonal", ["3m", "3m1", "31m"], "polar"],
20: [
"ditrigonal-scalenohedral",
"trigonal",
["-3m", "-3m1", "-31m"],
"centrosymmetric",
],
21: ["hexagonal-pyramidal", "hexagonal", ["6"], "enantiomorphic-polar"],
22: ["trigonal-dipyramidal", "hexagonal", ["-6"], "non-centrosymmetric"],
23: ["hexagonal-dipyramidal", "hexagonal", ["6/m"], "centrosymmetric"],
24: ["hexagonal-trapezohedral", "hexagonal", ["622"], "enantiomorphic"],
25: ["dihexagonal-pyramidal", "hexagonal", ["6mm"], "polar"],
26: [
"ditrigonal-dipyramidal",
"hexagonal",
["-6m2", "-62m"],
"non-centrosymmetric",
],
27: ["dihexagonal-dipyramidal", "hexagonal", ["6/mmm"], "centrosymmetric"],
28: ["tetartoidal", "cubic", ["23"], "enantiomorphic"],
29: ["diploidal", "cubic", ["m-3"], "centrosymmetric"],
30: ["gyroidal", "cubic", ["432"], "enantiomorphic"],
31: ["hextetrahedral", "cubic", ["-43m"], "non-centrosymmetric"],
32: ["hexoctahedral", "cubic", ["m-3m"], "centrosymmetric"],
}