Can anyone send me .CIF file of delta-MnO2?

More Mina Sedighi's questions See All

Boundary condition for a combined system including crystal and amorphous structure?

Dear researchers, I want to perform a DFT simulation on a combined system including a crystal (MnO2) and an amorphous (water) structures. How can I apply boundary condition on it? Thank...

01 February 2019 4,226 1 View

How one can get pdb format of a molecule from X-ray diffraction?

Dear all, I need the pdb structure of porcine skin gelatin or collagen, but I coul not find it anywhere, even in PDB data bank. How can I extract PDB structure file of this material from XRD...

10 November 2018 9,375 4 View

How to assign atomic charge in PCFF or COMPASS force fields?

Dear all, I am using msi2lmp to build my lammps data file with PCFF force field. I have been confused about the atomic charge assigned by PCFF. Considering the concept of bond charge increment, I...

06 July 2018 9,884 0 View

How can I convert .lib to .off file format of MD force fields to use in material studio modules??

I am using sorption module of material studio software. This module can read .off format of force fields. I have a .lib force field file format of reaxff which needs to be converted to .OFF one....

01 February 2018 3,114 2 View

How can I apply periodic boundary condition in two of three dimensions in sorption or forcite of material studio?

I want to implement a sorption task with material studio. PBC in two dimensions of x and y is favorable. How can I perform this in material studio?

06 July 2017 6,173 0 View

What are the diferences between nanoparticle@MOF core shell structure and MOFs doped with nanoparticle?

Are they the same? or different?

11 December 2016 6,055 0 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Can you suggest reliable sources defining "3D mesh" and "3D city models"?

Dear fellow researchers, I am currently working on a paper where I need to provide a reliable reference that defines and distinguishes between 3D mesh models and 3D city models. Although I am...

06 August 2024 9,986 2 View

Why does my protein refolded to beta sheet during thermal denaturation analysis?

Hi! So i attempted to understand a novel protein behavior towards heat application by analyzing its secondary structure change. I subjected the protein to a thermal denaturation analysis using...

06 August 2024 1,989 3 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

What are the shear and normal stiffness values of an LLDPE liner in 3D numerical modeling of a stockpile?

I am seeking experimental or applicable data for the liner (LLDPE) interface in FLAC3D numerical modeling of a large stockpile. Could you please recommend suitable references? The preferred data...

05 August 2024 3,665 0 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 3 View

Muhammad Umar Dad

http://xpdb.nist.gov/chemblast/

http://www.crystallography.net/cod/9009081.html

Bojidarka B. Ivanova

Mr. Sedighi,

You can use:

https://www.ccdc.cam.ac.uk/structures/.

The cifs can be downloaded free of charge.

Abdallah Chabane Chaouche

Hi Mina Sedighi

take a look on this file may be it can help you.

I am not sure about the type of MnO2 (delta ?===== is it the same as Pyrolusite ?)

best Regards