BaTiO3_MaterialsCloud.zip
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BaTiO3_MaterialsCloud
DFT_calculations_AiiDA
README.docx
6.3 kB
parse.py
2.7 kB
FEP
Cubic_170K.xyz
870.3 kB
Cubic_194K.xyz
870.3 kB
DFT_calculations
Cubic_170K.tar.gz
4.8 MB
Cubic_194K.tar.gz
4.8 MB
Tetra_170K.tar.gz
4.8 MB
Tetra_194K.tar.gz
4.8 MB
README.docx
6.4 kB
Tetra_170K.xyz
870.3 kB
Tetra_194K.xyz
870.3 kB
MDsimulations
Sims_4x4x4
NST
Atmo_press
O-T-C_dyn
traj1
0_BaTiO3_MD.out
6.5 kB
0_BaTiO3_MD.xc.xyz
170.7 kB
10_BaTiO3_MD.out
6.5 kB
10_BaTiO3_MD.xc.xyz
170.7 kB
11_BaTiO3_MD.out
6.5 kB
11_BaTiO3_MD.xc.xyz
170.7 kB
12_BaTiO3_MD.out
6.5 kB
12_BaTiO3_MD.xc.xyz
170.7 kB
13_BaTiO3_MD.out
6.5 kB
13_BaTiO3_MD.xc.xyz
170.7 kB
14_BaTiO3_MD.out
6.5 kB
14_BaTiO3_MD.xc.xyz
170.7 kB
15_BaTiO3_MD.out
6.5 kB
15_BaTiO3_MD.xc.xyz
170.7 kB
16_BaTiO3_MD.out
6.5 kB
16_BaTiO3_MD.xc.xyz
170.7 kB
17_BaTiO3_MD.out
6.5 kB
17_BaTiO3_MD.xc.xyz
170.7 kB
18_BaTiO3_MD.out
6.5 kB
18_BaTiO3_MD.xc.xyz
170.7 kB
19_BaTiO3_MD.out
6.5 kB
19_BaTiO3_MD.xc.xyz
170.7 kB
1_BaTiO3_MD.out
6.5 kB
1_BaTiO3_MD.xc.xyz
170.7 kB
20_BaTiO3_MD.out
6.5 kB
20_BaTiO3_MD.xc.xyz
170.7 kB
21_BaTiO3_MD.out
6.5 kB
21_BaTiO3_MD.xc.xyz
170.7 kB
22_BaTiO3_MD.out
6.5 kB
22_BaTiO3_MD.xc.xyz
170.7 kB
23_BaTiO3_MD.out
6.5 kB
23_BaTiO3_MD.xc.xyz
170.7 kB
24_BaTiO3_MD.out
6.5 kB
24_BaTiO3_MD.xc.xyz
170.7 kB
25_BaTiO3_MD.out
6.5 kB
25_BaTiO3_MD.xc.xyz
170.7 kB
26_BaTiO3_MD.out
6.5 kB
26_BaTiO3_MD.xc.xyz
170.7 kB
27_BaTiO3_MD.out
6.5 kB
27_BaTiO3_MD.xc.xyz
170.7 kB
28_BaTiO3_MD.out
6.5 kB
28_BaTiO3_MD.xc.xyz
170.7 kB
29_BaTiO3_MD.out
6.5 kB
29_BaTiO3_MD.xc.xyz
170.7 kB
2_BaTiO3_MD.out
6.5 kB
2_BaTiO3_MD.xc.xyz
170.7 kB
30_BaTiO3_MD.out
6.5 kB
30_BaTiO3_MD.xc.xyz
170.7 kB
31_BaTiO3_MD.out
6.5 kB
31_BaTiO3_MD.xc.xyz
170.7 kB
32_BaTiO3_MD.out
6.5 kB
32_BaTiO3_MD.xc.xyz
170.7 kB
33_BaTiO3_MD.out
6.5 kB
33_BaTiO3_MD.xc.xyz
170.7 kB
34_BaTiO3_MD.out
6.5 kB
34_BaTiO3_MD.xc.xyz
170.7 kB
35_BaTiO3_MD.out
6.5 kB
35_BaTiO3_MD.xc.xyz
170.7 kB
3_BaTiO3_MD.out
6.5 kB
3_BaTiO3_MD.xc.xyz
170.7 kB
4_BaTiO3_MD.out
6.5 kB
4_BaTiO3_MD.xc.xyz
170.7 kB
5_BaTiO3_MD.out
6.5 kB
5_BaTiO3_MD.xc.xyz
170.7 kB
6_BaTiO3_MD.out
6.5 kB
6_BaTiO3_MD.xc.xyz
170.7 kB
7_BaTiO3_MD.out
6.5 kB
7_BaTiO3_MD.xc.xyz
170.7 kB
8_BaTiO3_MD.out
6.5 kB
8_BaTiO3_MD.xc.xyz
170.7 kB
9_BaTiO3_MD.out
6.5 kB
9_BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_cubic_4x4x4.xyz
9.9 kB
input_NST_0.xml
2.7 kB
input_NST_1.xml
2.7 kB
input_NST_10.xml
2.7 kB
input_NST_11.xml
2.7 kB
input_NST_12.xml
2.7 kB
input_NST_13.xml
2.7 kB
input_NST_14.xml
2.7 kB
input_NST_15.xml
2.7 kB
input_NST_16.xml
2.7 kB
input_NST_17.xml
2.7 kB
input_NST_18.xml
2.7 kB
input_NST_19.xml
2.7 kB
input_NST_2.xml
2.7 kB
input_NST_20.xml
2.7 kB
input_NST_21.xml
2.7 kB
input_NST_22.xml
2.7 kB
input_NST_23.xml
2.7 kB
input_NST_24.xml
2.7 kB
input_NST_25.xml
2.7 kB
input_NST_26.xml
2.7 kB
input_NST_27.xml
2.7 kB
input_NST_28.xml
2.7 kB
input_NST_29.xml
2.7 kB
input_NST_3.xml
2.7 kB
input_NST_30.xml
2.7 kB
input_NST_31.xml
2.7 kB
input_NST_32.xml
2.7 kB
input_NST_33.xml
2.7 kB
input_NST_34.xml
2.7 kB
input_NST_35.xml
2.7 kB
input_NST_4.xml
2.7 kB
input_NST_5.xml
2.7 kB
input_NST_6.xml
2.7 kB
input_NST_7.xml
2.7 kB
input_NST_8.xml
2.7 kB
input_NST_9.xml
2.7 kB
traj2
0_BaTiO3_MD.out
6.5 kB
0_BaTiO3_MD.xc.xyz
170.7 kB
10_BaTiO3_MD.out
6.5 kB
10_BaTiO3_MD.xc.xyz
170.7 kB
11_BaTiO3_MD.out
6.5 kB
11_BaTiO3_MD.xc.xyz
170.7 kB
12_BaTiO3_MD.out
6.5 kB
12_BaTiO3_MD.xc.xyz
170.7 kB
13_BaTiO3_MD.out
6.5 kB
13_BaTiO3_MD.xc.xyz
170.7 kB
14_BaTiO3_MD.out
6.5 kB
14_BaTiO3_MD.xc.xyz
170.7 kB
15_BaTiO3_MD.out
6.5 kB
15_BaTiO3_MD.xc.xyz
170.7 kB
16_BaTiO3_MD.out
6.5 kB
16_BaTiO3_MD.xc.xyz
170.7 kB
17_BaTiO3_MD.out
6.5 kB
17_BaTiO3_MD.xc.xyz
170.7 kB
18_BaTiO3_MD.out
6.5 kB
18_BaTiO3_MD.xc.xyz
170.7 kB
19_BaTiO3_MD.out
6.5 kB
19_BaTiO3_MD.xc.xyz
170.7 kB
1_BaTiO3_MD.out
6.5 kB
1_BaTiO3_MD.xc.xyz
170.7 kB
20_BaTiO3_MD.out
6.5 kB
20_BaTiO3_MD.xc.xyz
170.7 kB
21_BaTiO3_MD.out
6.5 kB
21_BaTiO3_MD.xc.xyz
170.7 kB
22_BaTiO3_MD.out
6.5 kB
22_BaTiO3_MD.xc.xyz
170.7 kB
23_BaTiO3_MD.out
6.5 kB
23_BaTiO3_MD.xc.xyz
170.7 kB
24_BaTiO3_MD.out
6.5 kB
24_BaTiO3_MD.xc.xyz
170.7 kB
25_BaTiO3_MD.out
6.5 kB
25_BaTiO3_MD.xc.xyz
170.7 kB
26_BaTiO3_MD.out
6.5 kB
26_BaTiO3_MD.xc.xyz
170.7 kB
27_BaTiO3_MD.out
6.5 kB
27_BaTiO3_MD.xc.xyz
170.7 kB
28_BaTiO3_MD.out
6.5 kB
28_BaTiO3_MD.xc.xyz
170.7 kB
29_BaTiO3_MD.out
6.5 kB
29_BaTiO3_MD.xc.xyz
170.7 kB
2_BaTiO3_MD.out
6.5 kB
2_BaTiO3_MD.xc.xyz
170.7 kB
30_BaTiO3_MD.out
6.5 kB
30_BaTiO3_MD.xc.xyz
170.7 kB
31_BaTiO3_MD.out
6.5 kB
31_BaTiO3_MD.xc.xyz
170.7 kB
32_BaTiO3_MD.out
6.5 kB
32_BaTiO3_MD.xc.xyz
170.7 kB
33_BaTiO3_MD.out
6.5 kB
33_BaTiO3_MD.xc.xyz
170.7 kB
34_BaTiO3_MD.out
6.5 kB
34_BaTiO3_MD.xc.xyz
170.7 kB
35_BaTiO3_MD.out
6.5 kB
35_BaTiO3_MD.xc.xyz
170.7 kB
3_BaTiO3_MD.out
6.5 kB
3_BaTiO3_MD.xc.xyz
170.7 kB
4_BaTiO3_MD.out
6.5 kB
4_BaTiO3_MD.xc.xyz
170.7 kB
5_BaTiO3_MD.out
6.5 kB
5_BaTiO3_MD.xc.xyz
170.7 kB
6_BaTiO3_MD.out
6.5 kB
6_BaTiO3_MD.xc.xyz
170.7 kB
7_BaTiO3_MD.out
6.5 kB
7_BaTiO3_MD.xc.xyz
170.7 kB
8_BaTiO3_MD.out
6.5 kB
8_BaTiO3_MD.xc.xyz
170.7 kB
9_BaTiO3_MD.out
6.5 kB
9_BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_cubic_4x4x4.xyz
9.9 kB
input_NST_0.xml
2.7 kB
input_NST_1.xml
2.7 kB
input_NST_10.xml
2.7 kB
input_NST_11.xml
2.7 kB
input_NST_12.xml
2.7 kB
input_NST_13.xml
2.7 kB
input_NST_14.xml
2.7 kB
input_NST_15.xml
2.7 kB
input_NST_16.xml
2.7 kB
input_NST_17.xml
2.7 kB
input_NST_18.xml
2.7 kB
input_NST_19.xml
2.7 kB
input_NST_2.xml
2.7 kB
input_NST_20.xml
2.7 kB
input_NST_21.xml
2.7 kB
input_NST_22.xml
2.7 kB
input_NST_23.xml
2.7 kB
input_NST_24.xml
2.7 kB
input_NST_25.xml
2.7 kB
input_NST_26.xml
2.7 kB
input_NST_27.xml
2.7 kB
input_NST_28.xml
2.7 kB
input_NST_29.xml
2.7 kB
input_NST_3.xml
2.7 kB
input_NST_30.xml
2.7 kB
input_NST_31.xml
2.7 kB
input_NST_32.xml
2.7 kB
input_NST_33.xml
2.7 kB
input_NST_34.xml
2.7 kB
input_NST_35.xml
2.7 kB
input_NST_4.xml
2.7 kB
input_NST_5.xml
2.7 kB
input_NST_6.xml
2.7 kB
input_NST_7.xml
2.7 kB
input_NST_8.xml
2.7 kB
input_NST_9.xml
2.7 kB
traj4
input_NST_0.xml
2.7 kB
input_NST_1.xml
2.7 kB
input_NST_10.xml
2.7 kB
input_NST_11.xml
2.7 kB
input_NST_14.xml
2.7 kB
input_NST_17.xml
2.7 kB
input_NST_2.xml
2.7 kB
input_NST_21.xml
2.7 kB
input_NST_22.xml
2.7 kB
input_NST_23.xml
2.7 kB
input_NST_24.xml
2.7 kB
input_NST_28.xml
2.7 kB
input_NST_30.xml
2.7 kB
input_NST_31.xml
2.7 kB
input_NST_32.xml
2.7 kB
input_NST_33.xml
2.7 kB
input_NST_34.xml
2.7 kB
input_NST_4.xml
2.7 kB
input_NST_5.xml
2.7 kB
input_NST_7.xml
2.7 kB
input_NST_8.xml
2.7 kB
R-O_metadyn
traj1
0_BaTiO3_MD.out
6.7 kB
0_BaTiO3_MD.xc.xyz
170.7 kB
10_BaTiO3_MD.out
6.7 kB
10_BaTiO3_MD.xc.xyz
170.7 kB
11_BaTiO3_MD.out
6.7 kB
11_BaTiO3_MD.xc.xyz
170.7 kB
12_BaTiO3_MD.out
6.7 kB
12_BaTiO3_MD.xc.xyz
170.7 kB
13_BaTiO3_MD.out
6.7 kB
13_BaTiO3_MD.xc.xyz
170.7 kB
14_BaTiO3_MD.out
6.7 kB
14_BaTiO3_MD.xc.xyz
170.7 kB
1_BaTiO3_MD.out
6.7 kB
1_BaTiO3_MD.xc.xyz
170.7 kB
2_BaTiO3_MD.out
6.7 kB
2_BaTiO3_MD.xc.xyz
170.7 kB
3_BaTiO3_MD.out
6.7 kB
3_BaTiO3_MD.xc.xyz
170.7 kB
4_BaTiO3_MD.out
6.7 kB
4_BaTiO3_MD.xc.xyz
170.7 kB
5_BaTiO3_MD.out
6.7 kB
5_BaTiO3_MD.xc.xyz
170.7 kB
6_BaTiO3_MD.out
6.7 kB
6_BaTiO3_MD.xc.xyz
170.7 kB
7_BaTiO3_MD.out
6.7 kB
7_BaTiO3_MD.xc.xyz
170.7 kB
8_BaTiO3_MD.out
6.7 kB
8_BaTiO3_MD.xc.xyz
170.7 kB
9_BaTiO3_MD.out
6.7 kB
9_BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_rhombo_4x4x4.xyz
9.9 kB
input_NST_0.xml
3.0 kB
input_NST_1.xml
3.0 kB
input_NST_10.xml
3.0 kB
input_NST_11.xml
3.0 kB
input_NST_12.xml
3.0 kB
input_NST_13.xml
3.0 kB
input_NST_14.xml
3.0 kB
input_NST_2.xml
3.0 kB
input_NST_3.xml
3.0 kB
input_NST_4.xml
3.0 kB
input_NST_5.xml
3.0 kB
input_NST_6.xml
3.0 kB
input_NST_7.xml
3.0 kB
input_NST_8.xml
3.0 kB
input_NST_9.xml
3.0 kB
plumed_0
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
691 Bytes
plumed_1
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
691 Bytes
plumed_10
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_11
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_12
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_13
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_14
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_2
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_3
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_4
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_5
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_6
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_7
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_8
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_9
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
traj2
0_BaTiO3_MD.out
6.7 kB
0_BaTiO3_MD.xc.xyz
170.7 kB
10_BaTiO3_MD.out
6.7 kB
10_BaTiO3_MD.xc.xyz
170.7 kB
11_BaTiO3_MD.out
6.7 kB
11_BaTiO3_MD.xc.xyz
170.7 kB
12_BaTiO3_MD.out
6.7 kB
12_BaTiO3_MD.xc.xyz
170.7 kB
13_BaTiO3_MD.out
6.7 kB
13_BaTiO3_MD.xc.xyz
170.7 kB
14_BaTiO3_MD.out
6.7 kB
14_BaTiO3_MD.xc.xyz
170.7 kB
1_BaTiO3_MD.out
6.7 kB
1_BaTiO3_MD.xc.xyz
170.7 kB
2_BaTiO3_MD.out
6.7 kB
2_BaTiO3_MD.xc.xyz
170.7 kB
3_BaTiO3_MD.out
6.7 kB
3_BaTiO3_MD.xc.xyz
170.7 kB
4_BaTiO3_MD.out
6.7 kB
4_BaTiO3_MD.xc.xyz
170.7 kB
5_BaTiO3_MD.out
6.7 kB
5_BaTiO3_MD.xc.xyz
170.7 kB
6_BaTiO3_MD.out
6.7 kB
6_BaTiO3_MD.xc.xyz
170.7 kB
7_BaTiO3_MD.out
6.7 kB
7_BaTiO3_MD.xc.xyz
170.7 kB
8_BaTiO3_MD.out
6.7 kB
8_BaTiO3_MD.xc.xyz
170.7 kB
9_BaTiO3_MD.out
6.7 kB
9_BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_rhombo_4x4x4.xyz
9.9 kB
input_NST_0.xml
3.0 kB
input_NST_1.xml
3.0 kB
input_NST_10.xml
3.0 kB
input_NST_11.xml
3.0 kB
input_NST_12.xml
3.0 kB
input_NST_13.xml
3.0 kB
input_NST_14.xml
3.0 kB
input_NST_2.xml
3.0 kB
input_NST_3.xml
3.0 kB
input_NST_4.xml
3.0 kB
input_NST_5.xml
3.0 kB
input_NST_6.xml
3.0 kB
input_NST_7.xml
3.0 kB
input_NST_8.xml
3.0 kB
input_NST_9.xml
3.0 kB
plumed_10
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_12
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_13
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_2
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_3
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_4
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_7
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_9
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
traj3
0_BaTiO3_MD.out
6.7 kB
0_BaTiO3_MD.xc.xyz
170.7 kB
10_BaTiO3_MD.out
6.7 kB
10_BaTiO3_MD.xc.xyz
170.7 kB
11_BaTiO3_MD.out
6.7 kB
11_BaTiO3_MD.xc.xyz
170.7 kB
12_BaTiO3_MD.out
6.7 kB
12_BaTiO3_MD.xc.xyz
170.7 kB
13_BaTiO3_MD.out
6.7 kB
13_BaTiO3_MD.xc.xyz
170.7 kB
14_BaTiO3_MD.out
6.7 kB
14_BaTiO3_MD.xc.xyz
170.7 kB
1_BaTiO3_MD.out
6.7 kB
1_BaTiO3_MD.xc.xyz
170.7 kB
2_BaTiO3_MD.out
6.7 kB
2_BaTiO3_MD.xc.xyz
170.7 kB
3_BaTiO3_MD.out
6.7 kB
3_BaTiO3_MD.xc.xyz
170.7 kB
4_BaTiO3_MD.out
6.7 kB
4_BaTiO3_MD.xc.xyz
170.7 kB
5_BaTiO3_MD.out
6.7 kB
5_BaTiO3_MD.xc.xyz
170.7 kB
6_BaTiO3_MD.out
6.7 kB
6_BaTiO3_MD.xc.xyz
170.7 kB
7_BaTiO3_MD.out
6.7 kB
7_BaTiO3_MD.xc.xyz
170.7 kB
8_BaTiO3_MD.out
6.7 kB
8_BaTiO3_MD.xc.xyz
170.7 kB
9_BaTiO3_MD.out
6.7 kB
9_BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_ortho_4x4x4.xyz
9.9 kB
input_NST_0.xml
3.0 kB
input_NST_1.xml
3.0 kB
input_NST_10.xml
3.0 kB
input_NST_11.xml
3.0 kB
input_NST_12.xml
3.0 kB
input_NST_13.xml
3.0 kB
input_NST_14.xml
3.0 kB
input_NST_2.xml
3.0 kB
input_NST_3.xml
3.0 kB
input_NST_4.xml
3.0 kB
input_NST_5.xml
3.0 kB
input_NST_6.xml
3.0 kB
input_NST_7.xml
3.0 kB
input_NST_8.xml
3.0 kB
input_NST_9.xml
3.0 kB
plumed_12
COLVAR
789 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_13
COLVAR
789 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_5
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_6
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
traj4
0_BaTiO3_MD.out
6.7 kB
0_BaTiO3_MD.xc.xyz
170.7 kB
10_BaTiO3_MD.out
6.7 kB
10_BaTiO3_MD.xc.xyz
170.7 kB
11_BaTiO3_MD.out
6.7 kB
11_BaTiO3_MD.xc.xyz
170.7 kB
12_BaTiO3_MD.out
6.7 kB
12_BaTiO3_MD.xc.xyz
170.7 kB
13_BaTiO3_MD.out
6.7 kB
13_BaTiO3_MD.xc.xyz
170.7 kB
14_BaTiO3_MD.out
6.7 kB
14_BaTiO3_MD.xc.xyz
170.7 kB
1_BaTiO3_MD.out
6.7 kB
1_BaTiO3_MD.xc.xyz
170.7 kB
2_BaTiO3_MD.out
6.7 kB
2_BaTiO3_MD.xc.xyz
170.7 kB
3_BaTiO3_MD.out
6.7 kB
3_BaTiO3_MD.xc.xyz
170.7 kB
4_BaTiO3_MD.out
6.7 kB
4_BaTiO3_MD.xc.xyz
170.7 kB
5_BaTiO3_MD.out
6.7 kB
5_BaTiO3_MD.xc.xyz
170.7 kB
6_BaTiO3_MD.out
6.7 kB
6_BaTiO3_MD.xc.xyz
170.7 kB
7_BaTiO3_MD.out
6.7 kB
7_BaTiO3_MD.xc.xyz
170.7 kB
8_BaTiO3_MD.out
6.7 kB
8_BaTiO3_MD.xc.xyz
170.7 kB
9_BaTiO3_MD.out
6.7 kB
9_BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_ortho_4x4x4.xyz
9.9 kB
input_NST_0.xml
3.0 kB
input_NST_1.xml
3.0 kB
input_NST_10.xml
3.0 kB
input_NST_11.xml
3.0 kB
input_NST_12.xml
3.0 kB
input_NST_13.xml
3.0 kB
input_NST_14.xml
3.0 kB
input_NST_2.xml
3.0 kB
input_NST_3.xml
3.0 kB
input_NST_4.xml
3.0 kB
input_NST_5.xml
3.0 kB
input_NST_6.xml
3.0 kB
input_NST_7.xml
3.0 kB
input_NST_8.xml
3.0 kB
input_NST_9.xml
3.0 kB
plumed_0
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
691 Bytes
plumed_1
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
691 Bytes
plumed_10
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_11
COLVAR
788 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_12
COLVAR
789 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_13
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_14
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
694 Bytes
plumed_2
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_3
COLVAR
789 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_4
COLVAR
791 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_5
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_6
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_7
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_8
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
plumed_9
COLVAR
784 Bytes
HILLS
1.3 kB
plumed.dat
692 Bytes
README.docx
6.7 kB
P_-2GPa
README.docx
6.5 kB
T-C_dyn
traj1
Polarization
480.5K_cell_volumes.txt
250.0 kB
490.1K_supercell_dipoles.txt
765.0 kB
500.0K_cell_volumes.txt
250.0 kB
traj3
0_BaTiO3_MD.out
6.5 kB
0_BaTiO3_MD.xc.xyz
170.7 kB
10_BaTiO3_MD.out
6.5 kB
10_BaTiO3_MD.xc.xyz
170.7 kB
11_BaTiO3_MD.out
6.5 kB
11_BaTiO3_MD.xc.xyz
170.7 kB
12_BaTiO3_MD.out
6.5 kB
12_BaTiO3_MD.xc.xyz
170.7 kB
13_BaTiO3_MD.out
6.5 kB
13_BaTiO3_MD.xc.xyz
170.7 kB
14_BaTiO3_MD.out
6.5 kB
14_BaTiO3_MD.xc.xyz
170.7 kB
15_BaTiO3_MD.out
6.5 kB
15_BaTiO3_MD.xc.xyz
170.7 kB
16_BaTiO3_MD.out
6.5 kB
16_BaTiO3_MD.xc.xyz
170.7 kB
17_BaTiO3_MD.out
6.5 kB
17_BaTiO3_MD.xc.xyz
170.7 kB
18_BaTiO3_MD.out
6.5 kB
18_BaTiO3_MD.xc.xyz
170.7 kB
19_BaTiO3_MD.out
6.5 kB
19_BaTiO3_MD.xc.xyz
170.7 kB
1_BaTiO3_MD.out
6.5 kB
1_BaTiO3_MD.xc.xyz
170.7 kB
20_BaTiO3_MD.out
6.5 kB
20_BaTiO3_MD.xc.xyz
170.7 kB
21_BaTiO3_MD.out
6.5 kB
21_BaTiO3_MD.xc.xyz
170.7 kB
22_BaTiO3_MD.out
6.5 kB
22_BaTiO3_MD.xc.xyz
170.7 kB
23_BaTiO3_MD.out
6.5 kB
23_BaTiO3_MD.xc.xyz
170.7 kB
24_BaTiO3_MD.out
6.5 kB
24_BaTiO3_MD.xc.xyz
170.7 kB
25_BaTiO3_MD.out
6.5 kB
25_BaTiO3_MD.xc.xyz
170.7 kB
26_BaTiO3_MD.out
6.5 kB
26_BaTiO3_MD.xc.xyz
170.7 kB
27_BaTiO3_MD.out
6.5 kB
27_BaTiO3_MD.xc.xyz
170.7 kB
28_BaTiO3_MD.out
6.5 kB
28_BaTiO3_MD.xc.xyz
170.7 kB
29_BaTiO3_MD.out
6.5 kB
29_BaTiO3_MD.xc.xyz
170.7 kB
2_BaTiO3_MD.out
6.5 kB
2_BaTiO3_MD.xc.xyz
170.7 kB
30_BaTiO3_MD.out
6.5 kB
30_BaTiO3_MD.xc.xyz
170.7 kB
31_BaTiO3_MD.out
6.5 kB
32_BaTiO3_MD.out
6.5 kB
32_BaTiO3_MD.xc.xyz
170.7 kB
33_BaTiO3_MD.out
6.5 kB
33_BaTiO3_MD.xc.xyz
170.7 kB
34_BaTiO3_MD.out
6.5 kB
34_BaTiO3_MD.xc.xyz
170.7 kB
35_BaTiO3_MD.out
6.5 kB
35_BaTiO3_MD.xc.xyz
170.7 kB
3_BaTiO3_MD.out
6.5 kB
3_BaTiO3_MD.xc.xyz
170.7 kB
4_BaTiO3_MD.out
6.5 kB
4_BaTiO3_MD.xc.xyz
170.7 kB
5_BaTiO3_MD.out
6.5 kB
5_BaTiO3_MD.xc.xyz
170.7 kB
6_BaTiO3_MD.out
6.5 kB
6_BaTiO3_MD.xc.xyz
170.7 kB
7_BaTiO3_MD.out
6.5 kB
7_BaTiO3_MD.xc.xyz
170.7 kB
8_BaTiO3_MD.out
6.5 kB
8_BaTiO3_MD.xc.xyz
170.7 kB
9_BaTiO3_MD.out
6.5 kB
9_BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_cubic_4x4x4.xyz
9.9 kB
input_NST_0.xml
2.7 kB
input_NST_1.xml
2.7 kB
input_NST_10.xml
2.7 kB
input_NST_11.xml
2.7 kB
input_NST_12.xml
2.7 kB
input_NST_13.xml
2.7 kB
input_NST_14.xml
2.7 kB
input_NST_15.xml
2.7 kB
input_NST_16.xml
2.7 kB
input_NST_17.xml
2.7 kB
input_NST_18.xml
2.7 kB
input_NST_19.xml
2.7 kB
input_NST_2.xml
2.7 kB
input_NST_20.xml
2.7 kB
input_NST_21.xml
2.7 kB
input_NST_22.xml
2.7 kB
input_NST_23.xml
2.7 kB
input_NST_24.xml
2.7 kB
input_NST_25.xml
2.7 kB
input_NST_26.xml
2.7 kB
input_NST_27.xml
2.7 kB
input_NST_28.xml
2.7 kB
input_NST_29.xml
2.7 kB
input_NST_3.xml
2.7 kB
input_NST_30.xml
2.7 kB
input_NST_31.xml
2.7 kB
input_NST_32.xml
2.7 kB
input_NST_33.xml
2.7 kB
input_NST_34.xml
2.7 kB
input_NST_35.xml
2.7 kB
input_NST_4.xml
2.7 kB
input_NST_5.xml
2.7 kB
input_NST_6.xml
2.7 kB
input_NST_7.xml
2.7 kB
input_NST_8.xml
2.7 kB
input_NST_9.xml
2.7 kB
NVT
130K_eqvol
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.eqvol.extxyz
8.2 kB
BaTiO3_cubic_4x4x4.eqvol.xyz
8.2 kB
input_NVT.xml
1.5 kB
20K_eqvol
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.eqvol.extxyz
8.2 kB
BaTiO3_cubic_4x4x4.eqvol.xyz
8.2 kB
input_NVT.xml
1.5 kB
250K_eqvol
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.eqvol.extxyz
8.2 kB
BaTiO3_cubic_4x4x4.eqvol.xyz
8.2 kB
input_NVT.xml
1.5 kB
80K_eqvol
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.eqvol.extxyz
8.2 kB
BaTiO3_cubic_4x4x4.eqvol.xyz
8.2 kB
input_NVT.xml
1.5 kB
README.docx
6.2 kB
NpT
Atmo_press
130K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_cubic_4x4x4.xyz
9.9 kB
input_NpT.xml
2.6 kB
20K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_cubic_4x4x4.xyz
9.9 kB
input_NpT.xml
2.6 kB
250K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_cubic_4x4x4.xyz
9.9 kB
input_NpT.xml
2.6 kB
80K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_cubic_4x4x4.xyz
9.9 kB
input_NpT.xml
2.6 kB
README.docx
6.2 kB
P_-2GPa
250K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
170.7 kB
BaTiO3_cubic_4x4x4.extxyz
9.9 kB
BaTiO3_cubic_4x4x4.xyz
9.9 kB
input_NpT.xml
2.6 kB
README.docx
6.2 kB
README.docx
6.5 kB
Sims_5x5x5
NST
Atmo_press
130K
BaTiO3_MD.out
20.9 kB
BaTiO3_MD.xc.xyz
1.2 MB
BaTiO3_cubic_5x5x5.extxyz
19.2 kB
BaTiO3_cubic_5x5x5.xyz
19.2 kB
input_NST.xml
2.7 kB
15K
BaTiO3_MD.out
20.9 kB
BaTiO3_MD.xc.xyz
1.2 MB
BaTiO3_rhombo_5x5x5.extxyz
21.3 kB
BaTiO3_rhombo_5x5x5.xyz
21.3 kB
input_NST.xml
2.7 kB
221K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
331.8 kB
BaTiO3_cubic_5x5x5.extxyz
19.2 kB
BaTiO3_cubic_5x5x5.xyz
19.2 kB
input_NST.xml
2.7 kB
250K
BaTiO3_MD.out
20.9 kB
BaTiO3_MD.xc.xyz
1.2 MB
BaTiO3_cubic_5x5x5.extxyz
19.2 kB
BaTiO3_cubic_5x5x5.xyz
19.2 kB
input_NST.xml
2.7 kB
287K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
331.8 kB
BaTiO3_cubic_5x5x5.extxyz
19.2 kB
BaTiO3_cubic_5x5x5.xyz
19.2 kB
input_NST.xml
2.7 kB
328K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
331.8 kB
BaTiO3_cubic_5x5x5.extxyz
19.2 kB
BaTiO3_cubic_5x5x5.xyz
19.2 kB
input_NST.xml
2.7 kB
400K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
331.8 kB
BaTiO3_cubic_5x5x5.extxyz
19.2 kB
BaTiO3_cubic_5x5x5.xyz
19.2 kB
input_NST.xml
2.7 kB
50K
BaTiO3_MD.out
20.9 kB
BaTiO3_MD.xc.xyz
1.2 MB
BaTiO3_cubic_5x5x5.extxyz
19.2 kB
BaTiO3_cubic_5x5x5.xyz
19.2 kB
input_NST.xml
2.7 kB
Dielectric_temperature_dependence
221K_cell_volumes.txt
125.0 kB
221K_supercell_dipoles.txt
382.7 kB
287K_cell_volumes.txt
125.0 kB
287K_supercell_dipoles.txt
382.8 kB
328K_cell_volumes.txt
125.0 kB
328K_supercell_dipoles.txt
382.5 kB
400K_cell_volumes.txt
125.0 kB
400K_supercell_dipoles.txt
382.6 kB
README.docx
7.2 kB
rascalMD_cubic_unitcell_pols.npy
14.8 MB
rascalMD_ortho_unitcell_pols_sub10.npy
6.0 MB
rascalMD_rhombo_unitcell_pols_sub10.npy
5.1 MB
rascalMD_tetra_unitcell_pols_sub10.npy
3.9 MB
P_30GPa
250K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
331.8 kB
BaTiO3_cubic_5x5x5.extxyz
19.2 kB
BaTiO3_cubic_5x5x5.xyz
19.2 kB
input_NST.xml
2.7 kB
rascalMD_cubic_30GPa_unitcell_pols.npy
10.3 MB
README.docx
6.4 kB
Sims_6x6x6
NST
Atmo_press
250K
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
572.0 kB
BaTiO3_cubic_6x6x6.extxyz
33.5 kB
BaTiO3_cubic_6x6x6.xyz
33.5 kB
Cubic_6x6x6_cell_volumes.txt
118.8 kB
Cubic_6x6x6_supercell_dipoles.txt
363.4 kB
input_NST.xml
3.6 kB
250K_tau100ps
BaTiO3_MD.out
6.5 kB
BaTiO3_MD.xc.xyz
572.0 kB
BaTiO3_cubic_6x6x6.extxyz
33.5 kB
BaTiO3_cubic_6x6x6.xyz
33.5 kB
input_NST.xml
3.6 kB
README.docx
6.4 kB
MLframework
DFT_calculations
DFT-optimizations
100.out
954.7 kB
101.out
944.3 kB
102.out
1.3 MB
103.out
2.1 MB
104.out
1.6 MB
105.out
1.9 MB
106.out
1.4 MB
107.out
1.3 MB
108.out
1.3 MB
109.out
577.0 kB
110.out
269.9 kB
111.out
474.0 kB
112.out
742.4 kB
113.out
851.9 kB
114.out
575.4 kB
115.out
768.3 kB
116.out
1.0 MB
117.out
826.8 kB
118.out
861.9 kB
119.out
871.2 kB
120.out
927.8 kB
121.out
863.3 kB
122.out
270.7 kB
123.out
1.1 MB
124.out
3.3 MB
125.out
1.3 MB
126.out
738.8 kB
127.out
1.8 MB
128.out
829.7 kB
129.out
1.6 MB
130.out
1.3 MB
131.out
1.6 MB
132.out
1.2 MB
133.out
709.7 kB
134.out
947.9 kB
135.out
1.9 MB
28.out
591.1 kB
29.out
875.9 kB
30.out
595.6 kB
31.out
885.2 kB
32.out
783.1 kB
33.out
877.8 kB
34.out
968.0 kB
35.out
1.7 MB
36.out
1.7 MB
37.out
955.1 kB
38.out
1.1 MB
39.out
1.2 MB
40.out
855.3 kB
41.out
1.3 MB
42.out
1.4 MB
43.out
1.7 MB
44.out
842.9 kB
45.out
961.7 kB
46.out
967.8 kB
47.out
959.9 kB
48.out
1.3 MB
49.out
2.1 MB
50.out
1.6 MB
51.out
1.9 MB
52.out
1.4 MB
53.out
1.3 MB
54.out
1.4 MB
82.out
579.4 kB
83.out
762.2 kB
84.out
583.5 kB
85.out
886.8 kB
86.out
773.2 kB
87.out
859.1 kB
88.out
947.4 kB
89.out
1.7 MB
90.out
1.7 MB
91.out
936.8 kB
92.out
1.1 MB
93.out
1.2 MB
94.out
860.6 kB
95.out
1.3 MB
96.out
1.4 MB
97.out
1.7 MB
98.out
830.6 kB
99.out
947.2 kB
NVT-REMD
README.docx
10.3 kB
pol_NVT.tar
151.2 MB
scf_forces_NVT.tar
16.6 MB
NpT-REMD
NPT_rhombo.tar.gz
6.7 MB
NPT_scf.tar.gz
20.0 MB
README.docx
6.9 kB
GAP
BaTiO3_pot.json
1.1 kB
Training_set.xyz
6.4 MB
gap_model.json
116.9 MB
Polarization
Model
Learning_curve
residuals_vector_10.npz
11.6 kB
residuals_vector_160.npz
11.6 kB
residuals_vector_20.npz
11.6 kB
residuals_vector_320.npz
11.6 kB
residuals_vector_40.npz
11.6 kB
residuals_vector_5.npz
11.6 kB
residuals_vector_640.npz
11.6 kB
residuals_vector_80.npz
11.6 kB
PS0v_train_all_Amat.npy
1.3 MB
PS0v_train_all_atomic_fps_rows.npy
16.1 kB
PS0v_train_all_fps.npy
3.3 kB
PS1_train_all_Amat.npy
1.3 MB
PS1_train_all_atomic_fps_rows.npy
16.1 kB
PS1_train_all_fps.npy
3.3 kB
README.docx
217.4 kB
compute_kernels_example.py
2.6 kB
ordering_all_shuffle.txt
3.2 kB
weights_vector_640.npy
48.1 kB
README.docx
6.7 kB
Source_data
README.docx
7.6 kB
dipole_refolded_01cubic_au.txt
16.1 kB
dipole_refolded_02tetra_au.txt
16.0 kB
dipole_refolded_03ortho_au.txt
16.0 kB
dipole_refolded_04rhombo_au.txt
16.1 kB
ordering_all_shuffle.txt
3.2 kB
pol_01cubic_pervol_au.txt
6.4 kB
pol_02tetra_pervol_au.txt
6.7 kB
pol_03ortho_pervol_au.txt
6.7 kB
pol_04rhombo_pervol_au.txt
6.8 kB
pol_bec_01cubic_pervol_au.txt
16.1 kB
pol_bec_02tetra_pervol_au.txt
16.0 kB
pol_ionic_scaled_03ortho_pervol_au.txt
16.0 kB
pol_ionic_scaled_04rhombo_pervol_au.txt
16.1 kB
pol_refolded_01cubic_pervol_au.txt
16.1 kB
pol_refolded_02tetra_pervol_au.txt
16.0 kB
pol_refolded_03ortho_pervol_au.txt
16.0 kB
pol_refolded_04rhombo_pervol_au.txt
16.1 kB
all_pol_geoms.xyz
1.9 MB
README.docx
6.6 kB
README.docx
8.0 kB
Validation
Dipole_rotation
BTO_111_path1.xyz
37.0 kB
BTO_111_path2.xyz
37.0 kB
DFT_calculations
BTO_111_path1.cif
91.0 kB
BTO_111_path2.cif
91.0 kB
path1.tar.gz
1.2 MB
path2.tar.gz
1.2 MB
GAP_PE_path1.txt
806 Bytes
GAP_PE_path2.txt
806 Bytes
Phonons
README.docx
6.7 kB
cubic_DFT
FORCE_SETS
46.3 kB
band.conf
154 Bytes
bandnoNAC.yaml
343.2 kB
bto-001.in
3.4 kB
bto-001.out
449.0 kB
bto-002.in
3.4 kB
bto-002.out
441.4 kB
bto-003.in
3.4 kB
bto-003.out
480.2 kB
bto.in
1.0 kB
bto.in~
1.0 kB
pdos.conf
27 Bytes
phonopy.yaml
47.9 kB
phonopy_disp.yaml
48.1 kB
supercell-001.in
21.2 kB
supercell-002.in
21.2 kB
supercell-003.in
21.2 kB
supercell.in
21.2 kB
total_dosnoNAC.dat
8.3 kB
cubic_GAP
band_structure_cubic444_GAP.txt
188.0 kB
dos_444_cubic444_GAP.txt
10.0 kB
rhombo_DFT
BORN
360 Bytes
FORCE_SETS
123.5 kB
band.conf
154 Bytes
band.yaml
343.2 kB
bandNAC.yaml
343.2 kB
bandnoNAC.yaml
343.2 kB
phonopy.yaml
47.9 kB
phonopy_disp.yaml
48.6 kB
rhombo-001.in
21.6 kB
rhombo-001.out
490.1 kB
rhombo-002.in
21.6 kB
rhombo-002.out
498.7 kB
rhombo-003.in
21.6 kB
rhombo-003.out
500.4 kB
rhombo-004.in
21.6 kB
rhombo-004.out
481.3 kB
rhombo-005.in
21.6 kB
rhombo-005.out
483.2 kB
rhombo-006.in
21.6 kB
rhombo-006.out
499.1 kB
rhombo-007.in
21.6 kB
rhombo-007.out
483.0 kB
rhombo-008.in
21.6 kB
rhombo-008.out
492.6 kB
rhombo.head
397 Bytes
rhombo.in
1.0 kB
supercell-001.in
21.2 kB
supercell-002.in
21.2 kB
supercell-003.in
21.2 kB
supercell-004.in
21.2 kB
supercell-005.in
21.2 kB
supercell-006.in
21.2 kB
supercell-007.in
21.2 kB
supercell-008.in
21.2 kB
supercell.in
21.2 kB
total_dosNAC.dat
8.3 kB
total_dosnoNAC.dat
8.3 kB
rhombo_GAP
band_structure_rhombo444_GAP.txt
187.5 kB
dos_444_rhombo444_GAP.txt
10.0 kB
README.docx
6.5 kB