Theoretical prediction of a crystal structure.
basic_science · Level V
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- Record sourced from PubMed, PMID 11607635.
- Also identified by PMC identifier 39851.
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Abstract
The diffusion equation method of global minimization is applied to compute the crystal structure of S6, with no a priori knowledge about the system. The experimental lattice parameters and positions and orientations of the molecules in the unit cell are predicted correctly.