1. The initial INS file and diffraction data file (HKL) are required as inputs. The element types listed in the SFAC command are expected to be correct, but the exact quantities of each element in the UNIT command do not need to be precise.
2. We render the structure analysis results, displaying the crystallographic calculations, and perform structure checks and diffraction data quality checks based on CheckCIF's A and B alerts. The analysis results are available for download in a zip file. This package includes a CIF, a CheckCIF report, XYZ and GJF files for easy viewing, SHELXL format files for seamless software integration, and PROB files that display model-predicted probabilities.
3. For any issues, please contact kaipengm2@gmail.com. Thank you for using our service!