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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 26-8 out of 8
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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)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Number of atoms
✕
Dipole_val
✕
distance
✕
str_E
✕
26
Au
54
O
hecc
55
1.316
1.207
-169.953
27
Au
54
F
hecc
55
1.353
1.450
-168.878
28
Au
54
Ne
hecc
55
-0.015
3.533
-165.084
29
Au
54
Na
hecc
55
-5.551
2.311
-167.438
30
Au
54
Mg
hecc
55
-3.232
1.912
-166.817
31
AlAu
54
hecc
55
-1.327
1.789
-168.662
32
Au
54
Si
hecc
55
-0.547
1.628
-169.936
33
Au
54
P
hecc
55
0.123
1.558
-170.059
34
Au
54
S
hecc
55
0.877
1.610
-169.436
35
Au
54
Cl
hecc
55
0.954
1.850
-168.055
36
Au
54
Ar
hecc
55
-0.099
3.651
-165.093
37
Au
54
H
hecc
55
0.155
1.595
-168.134
38
Au
54
He
hecc
55
-0.015
3.705
-165.067
39
Au
54
Li
hecc
55
-5.047
2.190
-167.627
40
Au
54
Be
hecc
55
-1.560
2.075
-166.735
41
Au
54
B
hecc
55
0.021
1.936
-168.412
42
Au
54
C
hecc
55
0.691
1.843
-169.007
43
Au
54
N
hecc
55
1.558
1.846
-168.955
44
Au
54
O
hecc
55
2.393
1.899
-168.874
45
Au
54
F
hecc
55
2.726
2.054
-168.510
46
Au
54
Ne
hecc
55
-0.019
3.612
-165.081
47
Au
54
Na
hecc
55
-6.299
2.484
-167.240
48
Au
54
Mg
hecc
55
-3.297
2.361
-166.341
49
AlAu
54
hecc
55
-2.036
2.346
-168.104
50
Au
54
Si
hecc
55
-1.163
2.049
-168.778
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