RefineUC is a program for refining unit cell dimensions from powder X-ray diffractograms. It is modeled after UnitCell by Tim Holland, and the only reason I felt inclined to write another program to do the same thing is that UnitCell (latest version created in 2006) stopped working on the latest MacOS versions, and I needed to let my Mineralogy students stuck at home in quarantine complete an assignment. You should get the same answers from RefineUC and UnitCell, with respect to the unit cell parameters, but the errors will be quite a bit smaller in RefineUC. I merely jackknifed the refiinement to generate error statistics, whereas Holland and Redfern (see this paper) did something more complicated. If I get around to it, I will upgrade the statistics in RefineUC, but for now I wouldn't take the error estimates very seriously.
Downloads
RefineUC MATLAB code (You need a MATLAB license to run this, but you can also edit the code to your liking.
RefineUC Windows 10 Version (You don't need a license to run this.)
RefineUC Mac Version (You don't need a license to run this.)
Instructions
- When you run the program, you can either load the peak data from a .csv (Comma Separated Values) text file using the "Load" button, or you can enter in the h, k, l, and 2-theta values in the input table. To prepare a .csv file with the data, just enter the peak data into the first four columns (h, k, l, and 2-theta, respectively) of a blank Microsoft Excel worksheet. When you have all the peaks entered in, click File-->Save As, and save it as a .csv file.
- Make sure to select the right crystal system from the dropdown menu.
- Make sure the X-ray wavelength is correct. There are some pre-set values you can choose from the dropdown above the edit box where the wavelength is shown, and you can also edit the wavelength value directly.
- Click on the "Refine" button, and the refined unit cell parameters should show up in the smaller table.