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 26-50 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
ads_E
ads_site
Time since creation (age)
atom_E
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)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
PBC
✕
Charge
✕
Dipole_val
✕
Maximum stress
✕
26
Au
54
O
1.207
TTT
0.000
1.316
0.011
27
Au
54
F
1.450
TTT
0.000
1.353
0.011
28
Au
54
Ne
3.533
TTT
0.000
-0.015
0.011
29
Au
54
Na
2.311
TTT
0.000
-5.551
0.011
30
Au
54
Mg
1.912
TTT
0.000
-3.232
0.012
31
AlAu
54
1.789
TTT
0.000
-1.327
0.012
32
Au
54
Si
1.628
TTT
0.000
-0.547
0.012
33
Au
54
P
1.558
TTT
0.000
0.123
0.011
34
Au
54
S
1.610
TTT
0.000
0.877
0.011
35
Au
54
Cl
1.850
TTT
0.000
0.954
0.011
36
Au
54
Ar
3.651
TTT
0.000
-0.099
0.011
37
Au
54
H
1.595
TTT
0.000
0.155
0.011
38
Au
54
He
3.705
TTT
0.000
-0.015
0.011
39
Au
54
Li
2.190
TTT
0.000
-5.047
0.011
40
Au
54
Be
2.075
TTT
0.000
-1.560
0.011
41
Au
54
B
1.936
TTT
0.000
0.021
0.011
42
Au
54
C
1.843
TTT
0.000
0.691
0.011
43
Au
54
N
1.846
TTT
0.000
1.558
0.011
44
Au
54
O
1.899
TTT
0.000
2.393
0.010
45
Au
54
F
2.054
TTT
0.000
2.726
0.010
46
Au
54
Ne
3.612
TTT
0.000
-0.019
0.011
47
Au
54
Na
2.484
TTT
0.000
-6.299
0.011
48
Au
54
Mg
2.361
TTT
0.000
-3.297
0.011
49
AlAu
54
2.346
TTT
0.000
-2.036
0.011
50
Au
54
Si
2.049
TTT
0.000
-1.163
0.011
«
1
2
3
4
5
6
...
21
22
23
24
»