O_8-411(1d)G_baranek_2013 Basis-Sets:

• O_8-411(1d)G_baranek_2013_BaTiO3
• O_8-411(1d)G_baranek_2013_BaZrO3
• O_8-411(1d)G_baranek_2013_CsTaO3
• O_8-411(1d)G_baranek_2013_GeTiO3
• O_8-411(1d)G_baranek_2013_KTaO3
• O_8-411(1d)G_baranek_2013_KNbO3
• O_8-411(1d)G_baranek_2013_LiNbO3
• O_8-411(1d)G_baranek_2013_NaNbO3
• O_8-411(1d)G_baranek_2013_NaTaO3
• O_8-411(1d)G_baranek_2013_PbTiO3
• O_8-411(1d)G_baranek_2013_PbZrO3
• O_8-411(1d)G_baranek_2013_RbNbO3
• O_8-411(1d)G_baranek_2013_RbTaO3
• O_8-411(1d)G_baranek_2013_SnTiO3

O_8-411(1d)G_baranek_2013_BaTiO3

8 5
0 0 8 2. 1.
8020.  0.00108
1338.  0.00804
255.4  0.05324
69.22  0.1681
23.90  0.3581
9.264  0.3855
3.851  0.1468
1.212  0.0728
0 1 4 6. 1.
49.43 -0.011 0.0097
10.47 -0.091 0.069
3.235 -0.039 0.207
1.22 0.379 0.347
0 1 1 0. 1.
0.458752225991 1. 1.
0 1 1 0. 1.
0.171116621926 1. 1.
0 3 1 0. 1.
0.436006406348  1.

Developed for BaTiO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084

O_8-411(1d)G_baranek_2013_BaZrO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
 49.43 -0.00883  0.00958
 10.47 -0.0915   0.0696
 3.235 -0.0402   0.2065
 1.217  0.379    0.347
0 1 1 0. 1.
0.452639247341 1.       1.
0 1 1 0. 1.
0.150571068097 1.       1.
0 3 1 0. 1.
0.631693140186 1.

Developed for BaZrO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084

O_8-411(1d)G_baranek_2013_CsTaO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
 10.47 -0.0915   0.0696
 3.235 -0.0402   0.2065
 1.217  0.379    0.347
0 1 1 0. 1.
0.43572119233 1. 1.
0 1 1 0. 1.
0.1243046 1.  1.
0 3 1 0. 1.
0.225767714331 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)

O_8-411(1d)G_baranek_2013_GeTiO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
49.43 -0.011 0.0097
10.47 -0.091 0.069
3.235 -0.039 0.207
1.22 0.379 0.347
0 1 1 0. 1.
0.447954 1. 1.
0 1 1 0. 1.
0.168539 1. 1.
0 3 1 0. 1.
0.4205122  1.

Developed for GeTiO3

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

O_8-411(1d)G_baranek_2013_KTaO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
 10.47 -0.0915   0.0696
 3.235 -0.0402   0.2065
 1.217  0.379    0.347
0 1 1 0. 1.
0.442382815378 1. 1.
0 1 1 0. 1.
0.131536923875 1.  1.
0 3 1 0. 1.
0.259999659879 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)

O_8-411(1d)G_baranek_2013_KNbO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
 10.47 -0.0915   0.0696
 3.235 -0.0402   0.2065
 1.217  0.379    0.347
0 1 1 0. 1.
0.431944158964 1. 1.
0 1 1 0. 1.
0.157347438038 1.  1.
0 3 1 0. 1.
0.304818981543 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)

O_8-411(1d)G_baranek_2013_LiNbO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
 10.47 -0.0915   0.0696
 3.235 -0.0402   0.2065
 1.217  0.379    0.347
0 1 1 0. 1.
0.422753231025 1. 1.
0 1 1 0. 1.
0.1439836 1.  1.
0 3 1 0. 1.
0.439108506169 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)

O_8-411(1d)G_baranek_2013_NaNbO3

8 5
0 0 8 2. 1.
8020.  0.00108
1338.  0.00804
255.4  0.05324
69.22  0.1681
23.90  0.3581
9.264  0.3855
3.851  0.1468
1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
10.47 -0.0915   0.0696
3.235 -0.0402   0.2065
1.217  0.379    0.347
0 1 1 0. 1.
0.434683404082 1. 1.
0 1 1 0. 1.
0.161085073523 1.  1.
0 3 1 0. 1.
0.303358699958 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)

O_8-411(1d)G_baranek_2013_NaTaO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
 10.47 -0.0915   0.0696
 3.235 -0.0402   0.2065
 1.217  0.379    0.347
0 1 1 0. 1.
0.445825524468 1. 1.
0 1 1 0. 1.
0.1350823 1.  1.
0 3 1 0. 1.
0.213787728431 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)

O_8-411(1d)G_baranek_2013_PbTiO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
 49.43 -0.00883  0.00958
 10.47 -0.0915   0.0696
 3.235 -0.0402   0.2065
 1.217  0.379    0.347
0 1 1 0. 1.
0.485    1.       1.
0 1 1 0. 1.
0.203 1. 1.
0 3 1 0. 1.
0.444 1.

Developed for PbTiO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084

O_8-411(1d)G_baranek_2013_PbZrO3

8 5
0 0 8 2. 1.
8020.  0.00108
1338.  0.00804
255.4  0.05324
69.22  0.1681
23.90  0.3581
9.264  0.3855
3.851  0.1468
1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
10.47 -0.0915   0.0696
3.235 -0.0402   0.2065
1.217  0.379    0.347
0 1 1 0. 1.
0.460259626258 1.       1.
0 1 1 0. 1.
0.164042344689 1.       1.
0 3 1 0. 1.
0.64284950194 1.

Developed for PbZrO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084

O_8-411(1d)G_baranek_2013_RbNbO3

8 5
0 0 8 2. 1.
8020.  0.00108
1338.  0.00804
255.4  0.05324
69.22  0.1681
23.90  0.3581
9.264  0.3855
3.851  0.1468
1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
10.47 -0.0915   0.0696
3.235 -0.0402   0.2065
1.217  0.379    0.347
0 1 1 0. 1.
0.434705623943 1. 1.
0 1 1 0. 1.
0.156582667575 1.  1.
0 3 1 0. 1.
0.303335886965 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)

O_8-411(1d)G_baranek_2013_RbTaO3

8 5
0 0 8 2. 1.
 8020.  0.00108
 1338.  0.00804
 255.4  0.05324
 69.22  0.1681
 23.90  0.3581
 9.264  0.3855
 3.851  0.1468
 1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
 10.47 -0.0915   0.0696
 3.235 -0.0402   0.2065
 1.217  0.379    0.347
0 1 1 0. 1.
0.443158552647 1. 1.
0 1 1 0. 1.
0.1274750 1.  1.
0 3 1 0. 1.
0.238854145015 1.

Developed for 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)

O_8-411(1d)G_baranek_2013_SnTiO3

8 5
0 0 8 2. 1.
8020.  0.00108
1338.  0.00804
255.4  0.05324
69.22  0.1681
23.90  0.3581
9.264  0.3855
3.851  0.1468
1.212  0.0728
0 1 4 6. 1.
49.43 -0.00883  0.00958
10.47 -0.0915   0.0696
3.235 -0.0402   0.2065
1.217  0.379    0.347
0 1 1 0. 1.
0.466210900009 1. 1.
0 1 1 0. 1.
0.185931765436 1. 1.
0 3 1 0. 1.
0.365106799988 1.

Developed for SnTiO3

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