Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Maximum force
✕
atom_E
✕
Username
✕
distance
✕
26
Au
54
O
-169.953
0.008
-1.533
hecc
1.207
27
Au
54
F
-168.878
0.007
-0.424
hecc
1.450
28
Au
54
Ne
-165.084
0.009
-0.013
hecc
3.533
29
Au
54
Na
-167.438
0.007
-0.225
hecc
2.311
30
Au
54
Mg
-166.817
0.010
-0.004
hecc
1.912
31
AlAu
54
-168.662
0.010
-0.295
hecc
1.789
32
Au
54
Si
-169.936
0.004
-0.830
hecc
1.628
33
Au
54
P
-170.059
0.009
-1.888
hecc
1.558
34
Au
54
S
-169.436
0.005
-0.945
hecc
1.610
35
Au
54
Cl
-168.055
0.005
-0.243
hecc
1.850
36
Au
54
Ar
-165.093
0.008
-0.025
hecc
3.651
37
Au
54
H
-168.134
0.009
-1.117
hecc
1.595
38
Au
54
He
-165.067
0.008
0.002
hecc
3.705
39
Au
54
Li
-167.627
0.005
-0.299
hecc
2.190
40
Au
54
Be
-166.735
0.007
-0.039
hecc
2.075
41
Au
54
B
-168.412
0.007
-0.349
hecc
1.936
42
Au
54
C
-169.007
0.010
-1.248
hecc
1.843
43
Au
54
N
-168.955
0.005
-3.124
hecc
1.846
44
Au
54
O
-168.874
0.009
-1.533
hecc
1.899
45
Au
54
F
-168.510
0.008
-0.424
hecc
2.054
46
Au
54
Ne
-165.081
0.007
-0.013
hecc
3.612
47
Au
54
Na
-167.240
0.008
-0.225
hecc
2.484
48
Au
54
Mg
-166.341
0.010
-0.004
hecc
2.361
49
AlAu
54
-168.104
0.008
-0.295
hecc
2.346
50
Au
54
Si
-168.778
0.007
-0.830
hecc
2.049
«
1
»