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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 517
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
Dipole_val
✕
26
Au
54
O
1.207
1.316
27
Au
54
F
1.450
1.353
28
Au
54
Ne
3.533
-0.015
29
Au
54
Na
2.311
-5.551
30
Au
54
Mg
1.912
-3.232
31
AlAu
54
1.789
-1.327
32
Au
54
Si
1.628
-0.547
33
Au
54
P
1.558
0.123
34
Au
54
S
1.610
0.877
35
Au
54
Cl
1.850
0.954
36
Au
54
Ar
3.651
-0.099
37
Au
54
H
1.595
0.155
38
Au
54
He
3.705
-0.015
39
Au
54
Li
2.190
-5.047
40
Au
54
Be
2.075
-1.560
41
Au
54
B
1.936
0.021
42
Au
54
C
1.843
0.691
43
Au
54
N
1.846
1.558
44
Au
54
O
1.899
2.393
45
Au
54
F
2.054
2.726
46
Au
54
Ne
3.612
-0.019
47
Au
54
Na
2.484
-6.299
48
Au
54
Mg
2.361
-3.297
49
AlAu
54
2.346
-2.036
50
Au
54
Si
2.049
-1.163
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