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Questions tagged [crystallographic-information-file]

For questions about the use of Crystallographic Information File – file format used in structural sciences.

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3 votes
1 answer
80 views

How to generate Quantum ESPRESSO input file for a system containing amino acid residues and a metal ion?

I want to optimise a system containing few amino acid residues (residues in active site of an enzyme) with a metal ion, in order to show a proposed mechanism is correct for the enzyme inhibition. For ...
PriZarah's user avatar
  • 409
1 vote
0 answers
9 views

checkcif and PLATON ellipsoid plot: crystall structure does not look right

When I open my CIF file in VESTA it looks ok. When I upload it to https://checkcif.iucr.org/, the ellipsoid plot produced by PLATON does not look right. The unit cell of the supercell is not fully ...
freude's user avatar
  • 392
2 votes
1 answer
117 views

How to make a super cell for molecular crystal with PBC

I am trying to build a supercell for molecular crystals from a .cif file. With the ASE package, the supercell has the perfect PBC, but the atom sequence is very random and might be difficult to match ...
Pradip Si's user avatar
4 votes
1 answer
68 views

Isotropy of Pymatgen Structures

I'm using pymatgen and have a host of structure objects (generated from cif files). How can I judge if the structure is isotropic or not? I took a look at the options associated with structure objects ...
R Walser's user avatar
  • 367
1 vote
1 answer
56 views
+50

CIF file for Methyl Acrylate (MA) and how does the chain of a few MA look like?

The information of Methyl Acrylate (MA) can be seen from this Link. If MA is somehow crystalizes and bonded as a chain (for example, 5 units of MA is bonded together forming a chain), what will be the ...
Sak's user avatar
  • 979