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Matter Modeling

Questions tagged [crystallographic-information-file]

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

35 questions
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2 votes
1 answer
60 views

I am working on 2D NiPS₃ (nickel phosphorus trisulfide) for computational studies related to neuromorphic or electronic applications. I am specifically looking for a monolayer NiPS₃ structure (CIF ...
sana maroof's user avatar
  • 177
5 votes
1 answer
224 views

What are the easiest ways to convert an input file of Quantum ESPRESSO to a CIF file? I know there is one way, QE input to xsf in XCrysden software, and then xsf file to CIF file in VESTA. However, I ...
Sak's user avatar
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2 votes
0 answers
192 views

I have a .cif file with crystal structure of Ca3Mn2O7. I tried to export it as vector image in Vesta but when I open the resulting .eps file in Adobe Illustrator I see only halfs of atoms and bonds. I ...
Endick's user avatar
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4 votes
0 answers
93 views

I was trying to know how to calculate the octahedral distortion parameters ($\theta_{tilt}$, $\theta_{in}$, $\theta_{out}$, $\sigma$, D) from CIF or xyz files of perovskites? Is there any example or ...
Sak's user avatar
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1 vote
0 answers
160 views

i hope you all are good any one who share me CIF file of activated carbon*emphasized text
sana maroof's user avatar
  • 177
3 votes
1 answer
171 views

I am trying to write code that builds a unit cell with all atoms explicitly specified, starting from a CIF file of a molecular crystal. The CIF files come from CSD. My first try was to use Gemmi to ...
Alex I's user avatar
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3 votes
1 answer
415 views

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
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1 vote
0 answers
30 views

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
  • 422
2 votes
1 answer
295 views

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
  • 91
4 votes
1 answer
112 views

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
  • 489
1 vote
1 answer
124 views

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
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3 votes
1 answer
233 views

For example, I intend to generate the remaining sites of the Cr cubic lattice but the POSCAR file provides limited info on the number of atoms present as shown below. Is there a way to implement this ...
Pranoy Ray's user avatar
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4 votes
1 answer
390 views

I am having the following error while converting the CIF file of a hypothetical crystal into an input file for Quantum espresso. ...
Mohammad Bakhsh's user avatar
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7 votes
2 answers
2k views

I used openbabel to convert the .cif files to .smi. Here are parts of the .smi corresponding to two .cif files (I have many .cif files): ...
Rose Vanilla's user avatar
  • 145
7 votes
2 answers
2k views

I have tried a bunch of apps such as Mercury, OpenLabel but they cannot convert CIF files to XYZ files in bulk. I am also thinking of doing it in Python but just want to know if there's an app for ...
Rose Vanilla's user avatar
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