I have a CFG file and i want to convert it to cif or xyz file.
You can convert AtomEye CFG to XYZ, CIF and also other formats using Atomsk (http://pierrehirel.info/codes_atomsk.php) or to PDB using c2p (http://li.mit.edu/Archive/Graphics/A/c2p/)
When describing diffraction profiles using a Lorentzian profile function correction of peak broadening is: B=B(measured)-B(instrumental) whereas using Gaussian profiles...
11 December 2016 7,559 6 View
what the parameters should i get from the LCR meter and what equation should to be used for impedance spectroscopy measurements a solar cell
04 May 2016 3,085 8 View
i have a PoV-Ray files of my Sample Structure and i want to make a movie from these files.
08 September 2014 3,597 1 View
I want to do DSC measurements on my Ge-Se-S glasses samples to characterize its glass,crystallization and melting temperatures but for Aluminum pans its maximum temperature as 600 C, and for...
06 July 2014 587 5 View
How we can start a good data file which would control the simulation?
06 July 2014 2,528 1 View
I started working on using the envelope (Swanepoel 1983) method to obtain the optical constants, I was able to calculate the refractive index n and the thickness, but there are some problems such...
01 February 2014 1,940 12 View
What is the mean reason for the non-oscillating of structure factor around one and the reduced structure factor about zero at high k values?
07 August 2013 7,121 5 View
I have x ray data in text file contain two column the first is the diffraction angle(2 theta) and the second is the intensity and I don't know how to use this file as input file
06 July 2013 1,661 3 View
I need to write a XYZ or CHEM3D file for glassy GeSe4 and I don't know how to do this
06 July 2013 5,027 0 View
I have two simultaneous nonlinear equations like this X^2-3cos(y)-A=0 2x+y^3+B=0 Where A and B are vectors, anyone have a m-file solving problem like this by Newton-Raphson method?
05 June 2013 5,780 1 View
Require for Rietveld refinement in XRD.
08 August 2024 3,080 2 View
During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...
06 August 2024 726 3 View
I want to refine one XRD peak of my in-situ xrd but the background is never working good which ultimately fails the refinement. How to refine and adjust the background using GSAS-II
05 August 2024 5,291 2 View
How to calculate the molar proportions of the oxides from the XRF analyses?
02 August 2024 2,565 2 View
I fabricated Ti3C2Tx using concentrated HF 40%, I plot an XRD as attached image below.. please let to know if I obtained it or not.
02 August 2024 6,789 4 View
What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?
30 July 2024 6,261 4 View
How to apply magnetic field parallel to b axis of any crystal
29 July 2024 4,083 2 View
I want to do 2,3-butanediol dehydrogenase(BDH) enzyme purification to confirm its activity for 2,3-butanediol. Before that, I need to confirm which N or C terminal tagging is better for enzyme...
28 July 2024 366 3 View
I will be doing an XRD on a sample which is powdered in natured and is a hydrogenated compound. I would like to know how we can understand the individual components and components by using the...
28 July 2024 4,548 2 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View