Geodesic
The integrated environment for semi-automatic simulations of crystals using GULP program
Čelâbinskij fiziko-matematičeskij žurnal, Tome 1 (2016) no. 1, pp. 118-125

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The article describes an integrated environment for automation of the atomistic simulation program GULP, which includes the graphical user interface (GUI) and the development framework for automatic performing of repeating and interdependent computations using external algorithms. The performance of the environment is illustrated by the calculations of lattice energy landscapes in composition space and cation migration path in the crystal lattice.
Keywords: atomistic simulation, crystal lattice, phase diagrams, defects, GULP. 
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     author = {D. B. Izergin and D. A. Zakharyevich},
     title = {The integrated environment for semi-automatic simulations of crystals using {GULP} program},
     journal = {\v{C}el\^abinskij fiziko-matemati\v{c}eskij \v{z}urnal},
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     publisher = {mathdoc},
     volume = {1},
     number = {1},
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     url = {http://geodesic.mathdoc.fr/item/CHFMJ_2016_1_1_a12/}
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D. B. Izergin; D. A. Zakharyevich. The integrated environment for semi-automatic simulations of crystals using GULP program. Čelâbinskij fiziko-matematičeskij žurnal, Tome 1 (2016) no. 1, pp. 118-125. http://geodesic.mathdoc.fr/item/CHFMJ_2016_1_1_a12/