Geodesic
Computer simulation of stable structures in crystal substances
Žurnal vyčislitelʹnoj matematiki i matematičeskoj fiziki, Tome 49 (2009) no. 8, pp. 1517-1530

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Mathematical methods and algorithms used to design an automated system for predicting the properties of substances with a given crystal-chemical formula are described. 
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     author = {K. K. Abgaryan and V. R. Khachaturov},
     title = {Computer simulation of stable structures in crystal substances},
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K. K. Abgaryan; V. R. Khachaturov. Computer simulation of stable structures in crystal substances. Žurnal vyčislitelʹnoj matematiki i matematičeskoj fiziki, Tome 49 (2009) no. 8, pp. 1517-1530. http://geodesic.mathdoc.fr/item/ZVMMF_2009_49_8_a14/