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Configurations of the molecules on the wall of a vacancy, formed by removinga central and its first and second nearest-neighbor (NN) molecules in solid CO2with the Pa3 structure, were calculated by the Monte Carlo simulation techniqueat T = 0, 100, and 200 K and a nominal pressure of P = 1 bar. It was found thatthe deviations of both the center-of-mass and the orientational coordinates ofthe molecules from the unperturbed coordinates had a three-fold symmetry abouta body diagonal axis of the crystal. It was also found that a single CO2molecule, initially placed in the center of the vacancy, was stabilized at aposition close to the vacancy wall. This paper is a continuation ofarXiv:1711.04976 [cond-mat.mtrl-sci] (2017) and arXiv:1809.04291[cond-mat.mtrl-sci] (2018).

Configurations of the third nearest-neighbor molecules forming a vacancy  wall and an addition of a CO2 molecule in the vacancy of solid CO2 at T = 0,  100, and 200 K studied by Monte Carlo simulation technique