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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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Dipole_val
ads_E
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
atom_E
✕
distance
✕
plane_index
✕
Maximum stress
✕
ads_site
✕
26
Au
54
O
0.000
-1.533
1.207
100
0.011
1b
27
Au
54
F
0.000
-0.424
1.450
100
0.011
1b
28
Au
54
Ne
0.000
-0.013
3.533
100
0.011
1b
29
Au
54
Na
0.000
-0.225
2.311
100
0.011
1b
30
Au
54
Mg
0.000
-0.004
1.912
100
0.012
1b
31
AlAu
54
0.000
-0.295
1.789
100
0.012
1b
32
Au
54
Si
0.000
-0.830
1.628
100
0.012
1b
33
Au
54
P
0.000
-1.888
1.558
100
0.011
1b
34
Au
54
S
0.000
-0.945
1.610
100
0.011
1b
35
Au
54
Cl
0.000
-0.243
1.850
100
0.011
1b
36
Au
54
Ar
0.000
-0.025
3.651
100
0.011
1b
37
Au
54
H
0.000
-1.117
1.595
100
0.011
0t
38
Au
54
He
0.000
0.002
3.705
100
0.011
0t
39
Au
54
Li
0.000
-0.299
2.190
100
0.011
0t
40
Au
54
Be
0.000
-0.039
2.075
100
0.011
0t
41
Au
54
B
0.000
-0.349
1.936
100
0.011
0t
42
Au
54
C
0.000
-1.248
1.843
100
0.011
0t
43
Au
54
N
0.000
-3.124
1.846
100
0.011
0t
44
Au
54
O
0.000
-1.533
1.899
100
0.010
0t
45
Au
54
F
0.000
-0.424
2.054
100
0.010
0t
46
Au
54
Ne
0.000
-0.013
3.612
100
0.011
0t
47
Au
54
Na
0.000
-0.225
2.484
100
0.011
0t
48
Au
54
Mg
0.000
-0.004
2.361
100
0.011
0t
49
AlAu
54
0.000
-0.295
2.346
100
0.011
0t
50
Au
54
Si
0.000
-0.830
2.049
100
0.011
0t
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