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Miao M, Brgoch J, Krishnapriyan A, Goldman A, Kurzman JA, Seshadri R. 2013. On the Stereochemical Inertness of the Auride Lone Pair: Ab Initio Studies of AAu (A= K, Rb, Cs). Inorganic chemistry. 52:8183–8189.

Brooks J, Weng G, Taylor S, Vlcek V. 2020. Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene. Journal of Physics: Condensed Matter. 32:234001.

Vlcek V. 2019. Stochastic vertex corrections: linear scaling methods for accurate quasiparticle energies. Journal of chemical theory and computation. 15:6254–6266.

Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van de Walle CG. 2012. Strain effects and band parameters in MgO, ZnO, and CdO. Appl. Phys. Lett.. 101:152105.

Yan Q, Rinke P, Scheffler M, Van de Walle CG. 2009. Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN. Appl. Phys. Lett.. 95:121111.

Yan Q, Rinke P, Scheffler M, Van de Walle CG. 2009. Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN. Appl. Phys. Lett.. 95:121111.

Janotti A., Steiauf D., Van de Walle C.G. 2011. Strain effects on the electronic structure of SrTiO3: Toward high electron mobilities. Phys. Rev. B. 84:201304.

Hatt AJ, Spaldin NA, Ederer C. 2010. Strain-induced isosymmetric phase transition in BiFeO3. Phys. Rev. B. 81:54109.

Adamski NL, Zhu Z, Wickramaratne D, Van de Walle CG. 2019. Strategies for p-type doping of ZnGeN2. Applied Physics Letters. 114

Christen H.M, Nam J.H, Kim H.S, Hatt A.J, Spaldin N.A. 2011. Stress-induced R-MA-MC-T symmetry changes in BiFeO3 films. Phys. Rev. B. 83:144107.

Zheng Y, Miao M-S, Zhang Y, Nguyen T-Q, Wudl F. 2014. Striking Effect of Intra-versus Intermolecular Hydrogen Bonding on Zwitterions: Physical and Electronic Properties. Journal of the American Chemical Society.

Jang SGyu, Audus DJ, Klinger D, Krogstad DV, Kim BJ, Cameron A, Kim S-W, Delaney KT, Hur S-M, Killops KL et al.. 2013. Striped, Ellipsoidal Particles by Controlled Assembly of Diblock Copolymers. Journal of the American Chemical Society. 135(17):6649.

Zhu Z, Jiang H-C, Qi Y, Tian C-S, Weng Z-Y. 2013. Strong correlation induced charge localization in antiferromagnets. Scientific Reports. 3

Lee JHee, Delaney KT, Bousquet E, Spaldin NA, Rabe KM. 2013. Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO 3. Physical Review B. 88:174426.

Song X-Y, Jian C-M, Balents L. 2017. Strongly correlated metal built from sachdev-ye-kitaev models. Physical review letters. 119:216601.

Peelaers H, Varley JB, Speck JS, Van de Walle CG. 2018. Structural and electronic properties of Ga2O3-Al2O3 alloys. Applied Physics Letters. 112(24)

Weston L, Janotti A, Cui XY, Himmetoglu B, Stampfl C, Van de Walle CG. 2015. Structural and electronic properties of SrZrO 3 and Sr (Ti, Zr) O 3 alloys. Physical Review B. 92:085201.

Levin EE, Bocarsly JD, Grebenkemper JH, Issa R, Wilson SD, Pollock TM, Seshadri R. 2020. Structural coupling and magnetic tuning in Mn2- x Co x P magnetocalorics for thermomagnetic power generation. APL Materials. 8:041106.

Wei G, Jewett AI, Shea J-E. 2010. Structural diversity of dimers of the Alzheimer amyloid-β(25–35) peptide and polymorphism of the resulting fibrils. Phys. Chem. Chem. Phys. 12:3622.

Schueller EC, Kitchaev DA, Zuo JL, Bocarsly JD, Cooley JA, Van der Ven A, Wilson SD. 2020. Structural evolution and skyrmionic phase diagram of the lacunar spinel GaMo $ _4 $ Se $ _8$. arXiv preprint arXiv:2005.06662.

Hwang J, Son J, Zhang JY, Janotti A, Van de Walle CG, Stemmer S. 2013. Structural origins of the properties of rare earth nickelate superlattices. Phys. Rev. B. 87(6):60101.

Hatt AJ, Spaldin NA. 2010. Structural phases of strained LaAlO3 driven by octahedral tilt instabilities. Phys. Rev. B. 82:195402.

Wu C, Shea J-E. 2013. Structural Similarities and Differences between Amyloidogenic and Non-Amyloidogenic Islet Amyloid Polypeptide (IAPP) Sequences and Implications for the Dual Physiological and Pathological Activities of These Peptides. PLoS computational biology. 9:e1003211.

Krishnaswamy K, Dreyer CE, Janotti A, Van de Walle CG. 2014. Structure and energetics of LaAlO 3 (001) surfaces. Physical Review B. 90:235436.

Kristoffersen HH, Metiu H. 2016. Structure and Oxidizing Power of Single Layer $\alpha$-V2O5. Topics in Catalysis. 59:809–816.

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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.