Ta_ECP60MDF-31(51df)G_baranek_2013 Basis-Sets:

• Ta_ECP60MDF-31(51df)G_baranek_2013_CsTaO3
• Ta_ECP60MDF-31(51df)G_baranek_2013_KTaO3
• Ta_ECP60MDF-31(51df)G_baranek_2013_NaTaO3
• Ta_ECP60MDF-31(51df)G_baranek_2013_RbTaO3

Ta_ECP60MDF-31(51df)G_baranek_2013_CsTaO3

273 5
INPUT
13. 0 3 6 6 2 0
10.318069 454.600649 0
10.540267 2.837975 2
2.574726 -0.814736 0
8.743342 96.910783 0
7.916223 195.850432 0
9.275736 4.812524 2
8.101675 6.338512 2
2.077127 -0.459173 0
2.750372 -0.644586 0
5.447314 45.969976 0
5.212545 69.638972 0
5.884358 0.802933 2
5.649579 0.429595 2
1.388180 -0.307227 0
1.294398 -0.461560 0
2.161275 5.757773 0
2.125939 7.678167 0
0 1 3 8 1
7.74572737165 1.40525156664 0.272113220233
4.35017893849 -3.62963235493 -1.04712570208
1.43356786352 2.07961553293 1.43293321264
0 1 1 2 1.
0.569768468621 1. 1.
0 3 3 3 1.
8.6111462697 0.0308042418633
6.53908730083 -0.0556270479524
0.921257600945 0.286444749955
0 3 1 0. 1.
0.302509285051 1.
0 4 1 0. 1.
0.404602432261 1.

Developed for CsTaO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)

Ta_ECP60MDF-31(51df)G_baranek_2013_KTaO3

273 5
INPUT
13. 0 3 6 6 2 0
10.318069 454.600649 0
10.540267 2.837975 2
2.574726 -0.814736 0
8.743342 96.910783 0
7.916223 195.850432 0
9.275736 4.812524 2
8.101675 6.338512 2
2.077127 -0.459173 0
2.750372 -0.644586 0
5.447314 45.969976 0
5.212545 69.638972 0
5.884358 0.802933 2
5.649579 0.429595 2
1.388180 -0.307227 0
1.294398 -0.461560 0
2.161275 5.757773 0
2.125939 7.678167 0
0 1 3 8 1
7.74572737165 1.40525156664 0.272113220233
4.35017893849 -3.62963235493 -1.04712570208
1.43356786352 2.07961553293 1.43293321264
0 1 1 2 1.
0.570286610518 1. 1.
0 3 3 3 1.
8.58275955077 0.0343835485975
6.62513700387 -0.0588735717722
0.910109900355 0.284544755159
0 3 1 0. 1.
0.320264070754 1.
0 4 1 0. 1.
0.430138980086 1.

Developed for KTaO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)

Ta_ECP60MDF-31(51df)G_baranek_2013_NaTaO3

273 5
INPUT
13. 0 3 6 6 2 0
10.318069 454.600649 0
10.540267 2.837975 2
2.574726 -0.814736 0
8.743342 96.910783 0
7.916223 195.850432 0
9.275736 4.812524 2
8.101675 6.338512 2
2.077127 -0.459173 0
2.750372 -0.644586 0
5.447314 45.969976 0
5.212545 69.638972 0
5.884358 0.802933 2
5.649579 0.429595 2
1.388180 -0.307227 0
1.294398 -0.461560 0
2.161275 5.757773 0
2.125939 7.678167 0
0 1 3 8 1
7.74572737165 1.40525156664 0.272113220233
4.35017893849 -3.62963235493 -1.04712570208
1.43356786352 2.07961553293 1.43293321264
0 1 1 2 1.
0.569963835556 1. 1.
0 3 3 3 1.
8.77266556822 0.0316793919088
6.4607034725 -0.0607044341871
0.974756062553 0.285953352129
0 3 1 0. 1.
0.3306758 1.
0 4 1 0. 1.
0.416973650767 1.

Developed for NaTaO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)

Ta_ECP60MDF-31(51df)G_baranek_2013_RbTaO3

273 5
INPUT
13. 0 3 6 6 2 0
10.318069 454.600649 0
10.540267 2.837975 2
2.574726 -0.814736 0
8.743342 96.910783 0
7.916223 195.850432 0
9.275736 4.812524 2
8.101675 6.338512 2
2.077127 -0.459173 0
2.750372 -0.644586 0
5.447314 45.969976 0
5.212545 69.638972 0
5.884358 0.802933 2
5.649579 0.429595 2
1.388180 -0.307227 0
1.294398 -0.461560 0
2.161275 5.757773 0
2.125939 7.678167 0
0 1 3 8 1
7.74572737165 1.40525156664 0.272113220233
4.35017893849 -3.62963235493 -1.04712570208
1.43356786352 2.07961553293 1.43293321264
0 1 1 2 1.
0.570020630847 1. 1.
0 3 3 3 1.
8.58275955077 0.0343835485975
6.62513700387 -0.0588735717722
0.910109900355 0.284544755159
0 3 1 0. 1.
0.310041155402 1.
0 4 1 0. 1.
0.408450220664 1.

Developed RbTaO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)