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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 26-50 out of 594
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ASE-calculator name (calculator)
Chemical formula (formula)
Number of atoms (natoms)
Rows: 25
10
25
50
100
200
↓
ID
✕
plane_index
✕
Dipole_val
✕
atom_E
✕
str_E
✕
distance
✕
Mass
✕
Energy
✕
PBC
✕
Age
✕
Charge
✕
ads_E
✕
slab_E
✕
Maximum force
✕
Volume
✕
Maximum stress
✕
Username
✕
ads_site
✕
Magnetic moment
✕
26
100
1.316
-1.533
-169.953
1.207
17285.869
-169.953
TTT
13M
0.000
-3.356
-165.064
0.008
2654.442
0.011
hecc
1b
-0.000
27
100
1.353
-0.424
-168.878
1.450
17285.869
-168.878
TTT
13M
0.000
-3.390
-165.064
0.007
2654.442
0.011
hecc
1b
0.000
28
100
-0.015
-0.013
-165.084
3.533
17285.869
-165.084
TTT
13M
0.000
-0.008
-165.064
0.009
2654.442
0.011
hecc
1b
0.000
29
100
-5.551
-0.225
-167.438
2.311
17285.869
-167.438
TTT
13M
0.000
-2.150
-165.064
0.007
2654.442
0.011
hecc
1b
0.000
30
100
-3.232
-0.004
-166.817
1.912
17285.869
-166.817
TTT
13M
0.000
-1.750
-165.064
0.010
2654.442
0.012
hecc
1b
0.000
31
100
-1.327
-0.295
-168.662
1.789
17285.869
-168.662
TTT
13M
0.000
-3.303
-165.064
0.010
2654.442
0.012
hecc
1b
-0.000
32
100
-0.547
-0.830
-169.936
1.628
17285.869
-169.936
TTT
13M
0.000
-4.042
-165.064
0.004
2654.442
0.012
hecc
1b
-0.000
33
100
0.123
-1.888
-170.059
1.558
17285.869
-170.059
TTT
13M
0.000
-3.107
-165.064
0.009
2654.442
0.011
hecc
1b
-0.000
34
100
0.877
-0.945
-169.436
1.610
17285.869
-169.436
TTT
13M
0.000
-3.427
-165.064
0.005
2654.442
0.011
hecc
1b
0.000
35
100
0.954
-0.243
-168.055
1.850
17285.869
-168.055
TTT
13M
0.000
-2.748
-165.064
0.005
2654.442
0.011
hecc
1b
0.000
36
100
-0.099
-0.025
-165.093
3.651
17285.869
-165.093
TTT
13M
0.000
-0.004
-165.064
0.008
2654.442
0.011
hecc
1b
0.000
37
100
0.155
-1.117
-168.134
1.595
17285.869
-168.134
TTT
13M
0.000
-1.953
-165.064
0.009
2654.442
0.011
hecc
0t
-0.000
38
100
-0.015
0.002
-165.067
3.705
17285.869
-165.067
TTT
13M
0.000
-0.005
-165.064
0.008
2654.442
0.011
hecc
0t
0.000
39
100
-5.047
-0.299
-167.627
2.190
17285.869
-167.627
TTT
13M
0.000
-2.265
-165.064
0.005
2654.442
0.011
hecc
0t
-0.000
40
100
-1.560
-0.039
-166.735
2.075
17285.869
-166.735
TTT
13M
0.000
-1.631
-165.064
0.007
2654.442
0.011
hecc
0t
0.000
41
100
0.021
-0.349
-168.412
1.936
17285.869
-168.412
TTT
13M
0.000
-2.999
-165.064
0.007
2654.442
0.011
hecc
0t
0.000
42
100
0.691
-1.248
-169.007
1.843
17285.869
-169.007
TTT
13M
0.000
-2.695
-165.064
0.010
2654.442
0.011
hecc
0t
0.000
43
100
1.558
-3.124
-168.955
1.846
17285.869
-168.955
TTT
13M
0.000
-0.767
-165.064
0.005
2654.442
0.011
hecc
0t
0.000
44
100
2.393
-1.533
-168.874
1.899
17285.869
-168.874
TTT
13M
0.000
-2.278
-165.064
0.009
2654.442
0.010
hecc
0t
0.000
45
100
2.726
-0.424
-168.510
2.054
17285.869
-168.510
TTT
13M
0.000
-3.022
-165.064
0.008
2654.442
0.010
hecc
0t
-0.000
46
100
-0.019
-0.013
-165.081
3.612
17285.869
-165.081
TTT
13M
0.000
-0.004
-165.064
0.007
2654.442
0.011
hecc
0t
0.000
47
100
-6.299
-0.225
-167.240
2.484
17285.869
-167.240
TTT
13M
0.000
-1.952
-165.064
0.008
2654.442
0.011
hecc
0t
0.000
48
100
-3.297
-0.004
-166.341
2.361
17285.869
-166.341
TTT
13M
0.000
-1.273
-165.064
0.010
2654.442
0.011
hecc
0t
-0.000
49
100
-2.036
-0.295
-168.104
2.346
17285.869
-168.104
TTT
13M
0.000
-2.745
-165.064
0.008
2654.442
0.011
hecc
0t
0.000
50
100
-1.163
-0.830
-168.778
2.049
17285.869
-168.778
TTT
13M
0.000
-2.884
-165.064
0.007
2654.442
0.011
hecc
0t
-0.000
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