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G Schusteritsch, C J Pickard, "Predicting interface structures: From SrTiO3 to graphene", Physical Review B, 90(3), Article No. 035424 (2014 ) C J Pickard, R J Needs, "Ab initio random structure searching", Journal of Physics-Condensed Matter, 23(5), Article No. 053201 (2011) S J Clark, M D Segall, C J Pickard, P J Hasnip, M J Probert, K Refson, M C Payne, "First principles methods using CASTEP", Zeitschrift fur Kristallographie, 220(5-6), 567-570 (2005) C J Pickard, F Mauri, "All-electron magnetic response with pseudopotentials: NMR chemical shifts", Physical Review B, 63(24), Article No. 245101 (2001)