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Some examples of crystal structure generation

The Prom procedure is encoded in a mature software that has been used over the years with considerable success [1,9,12]. As an example of the general landscape that a crystal structure predictor must face, an exercise in crystal structure generation by Prom will now be discussed. [Pg.390]

Space group No.of raw structures First sorting Final sorting Best energy Packing coeff [Pg.392]


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