All Questions
Tagged with notation crystal-structure
5
questions
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What do consecutive letters A and B in the 4th column of PDB file signify?
What do the consecutive A and B in the 4th column identify in a PDB file downloaded from rcsb.org?
The molecule name is 3CZ3 (...
- 41
4
votes
1
answer
288
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Line Entry system like SMILES for metals?
SMILES is not designed for metallic compounds.
Is there a similar ASCII line entry notation for metallic compounds, including repeating structure in space, &c.?
- 51
0
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2
answers
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How to identify if a material is perovskite or not?
This is more of a materials science question, but I believe many of you have referred NIST Inorganic Crystal Structure Database (ICSD) database.
I am collecting a database of perovskite materials and ...
- 257
2
votes
1
answer
303
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General notation for one of the d-orbitals
What is the general notation to represent the d-orbital with $l=2$, $m_l=0$, i.e. the orbital normally referred to as $\mathrm{d}_{z^2}$. To elaborate more, this orbital can be ordered in various ways ...
- 427
4
votes
1
answer
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Empirical formula of Berthollides
Can the empirical formula be defined for berthollides? Is it equal to the molecular formula, or it can't be defined?
- 14.4k