Nb_SC_HAYWSC-31(31d)G_baranek_2013 Basis-Sets:
Nb_SC_HAYWSC-31(31d)G_baranek_2013_KNbO3
241 4 HAYWSC 0 1 3 8. 1. 13.768 0.0021 -0.014 2.2 -0.6976 -0.468 1.482 0.7173 0.8836 0 1 1 1. 1. 0.516749438493 1. 1. 0 3 3 4. 1. 12.3200134948 -0.00588509127684 1.83540254978 0.185912610433 0.877461488646 0.554116365937 0 3 1 0. 1. 0.324228637645 1. Developed for KNbO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
Nb_SC_HAYWSC-31(31d)G_baranek_2013_LiNbO3
241 4 HAYWSC 0 1 3 8. 1. 13.768 0.0021 -0.014 2.2 -0.6976 -0.468 1.482 0.7173 0.8836 0 1 1 1. 1. 0.513439483168 1. 1. 0 3 3 4. 1. 12.320203293 -0.00567178155179 1.8385020164 0.188222032647 0.840986480493 0.5538115469 0 3 1 0. 1. 0.346672434466 1. Developed for LiNbO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
Nb_SC_HAYWSC-31(31d)G_baranek_2013_NaNbO3
241 4 HAYWSC 0 1 3 8. 1. 13.768 0.0021 -0.014 2.2 -0.6976 -0.468 1.482 0.7173 0.8836 0 1 1 1. 1. 0.517321750936 1. 1. 0 3 3 4. 1. 12.3200172007 -0.00521107990556 1.83446024314 0.183849263373 0.878301418867 0.554889578528 0 3 1 0. 1. 0.322126597769 1. Developed for NaNbO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)
Nb_SC_HAYWSC-31(31d)G_baranek_2013_RbNbO3
241 4 HAYWSC 0 1 3 8. 1. 13.768 0.0021 -0.014 2.2 -0.6976 -0.468 1.482 0.7173 0.8836 0 1 1 1. 1. 0.516862012242 1. 1. 0 3 3 4. 1. 12.3200151439 -0.0061846008963 1.83514182978 0.185523875798 0.877943759611 0.554256144219 0 3 1 0. 1. 0.322934449479 1. Developed for RbNbO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)