# Questions tagged [space-groups]

For questions about group theory and applications of symmetry groups of a configuration space.

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### Why does mcsqs change the space group of generated SQS?

I made a binary special quasi-random structure (SQS) using mcsqs (distributed as part of the ...
134 views

### Are there computational methods for the determination of the point group symmetry of a molecule of a given geometry?

I am aware that there exists a flowchart about how to determine the point group of a molecule with a given geometry, such as given in the diagram available in ChemLibre Texts. If we just look at the ...
99 views

### Inversion symmetry in 2D materials

Transition metal dichalcogenides (TMDs) are composed of three atomic planes and often two atomic species: a metal and two chalcogens. The honeycomb, hexagonal lattice has three fold symmetry and can ...
30 views

### Symmetry of glide planes

I am trying to understand the symmetry elements of space group number 194 (P$6_3$/mmc), which is hexagonal and has 24 symmetry operations. In the table of symmetry operations it says that it has three ...
261 views

### How is group theory used to deduce which of these integrals are equal to 0?

The number of all two-electron integrals:  \tag{1} \langle \phi_1 \phi_2|\phi_3\phi_4 \rangle = \int d^3\mathbf r' \int d^3\mathbf r'' \, \phi_1(\mathbf r'') \, \phi_2(\mathbf r') \frac{1}{|\mathbf ...
280 views

### How to analyze the space group of a relaxed structure that has fractional site occupancies

I am using VASP package to model a material that has fractional site occupancies. An appropriate supercell (cif) was generated using supercell package and converted ...
284 views

### Is the original structure invalid if it's found later that the material crystallises with a slightly different space group symmetry?

I am studying a material which was first discovered in the early 1960s. It was reported then that it crystallized in the hexagonal $P6_3/mmc$ space group. Recently the material was synthesized again ...
159 views

### How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database

I tried to recover a .CIF file (Crystallographic Information File) with the crystal structure for the compound discussed in a paper by Reuter et. al., strontium hydroxide octahydrate - \$\ce{Sr(OH)2·...