你要这种simulated PXRD, 需要晶体的cif file，然后导入Mercury, 就可以直接模拟PXRD图然后可以导出数据 ...
Interactive 3D chemistry animations of reaction mechanisms and 3D models of chemical structures for students studying University courses and advanced school chemistry hosted by University of Liverpool
This structure is reported in the Supplementary Material of this paper as a file in the CIF (crystallographic information file) file format. While the bonding structure in the monoclinic structure is analogous to that of the tetragonal one, the difference in the unit cell volumes is about 8 ...
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