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 26-31 out of 31
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Maximum force
✕
Mass
✕
ads_site
✕
str_E
✕
distance
✕
Dipole_val
✕
26
Au
54
O
0.000
0.008
10652.194
1b
-169.953
1.207
1.316
27
Au
54
F
0.000
0.007
10655.193
1b
-168.878
1.450
1.353
28
Au
54
Ne
0.000
0.009
10656.374
1b
-165.084
3.533
-0.015
29
Au
54
Na
0.000
0.007
10659.184
1b
-167.438
2.311
-5.551
30
Au
54
Mg
0.000
0.010
10660.500
1b
-166.817
1.912
-3.232
31
AlAu
54
0.000
0.010
10663.176
1b
-168.662
1.789
-1.327
32
Au
54
Si
0.000
0.004
10664.280
1b
-169.936
1.628
-0.547
33
Au
54
P
0.000
0.009
10667.168
1b
-170.059
1.558
0.123
34
Au
54
S
0.000
0.005
10668.255
1b
-169.436
1.610
0.877
35
Au
54
Cl
0.000
0.005
10671.645
1b
-168.055
1.850
0.954
36
Au
54
Ar
0.000
0.008
10676.143
1b
-165.093
3.651
-0.099
37
Au
54
H
0.000
0.009
10637.203
0t
-168.134
1.595
0.155
38
Au
54
He
0.000
0.008
10640.197
0t
-165.067
3.705
-0.015
39
Au
54
Li
0.000
0.005
10643.135
0t
-167.627
2.190
-5.047
40
Au
54
Be
0.000
0.007
10645.207
0t
-166.735
2.075
-1.560
41
Au
54
B
0.000
0.007
10647.005
0t
-168.412
1.936
0.021
42
Au
54
C
0.000
0.010
10648.206
0t
-169.007
1.843
0.691
43
Au
54
N
0.000
0.005
10650.202
0t
-168.955
1.846
1.558
44
Au
54
O
0.000
0.009
10652.194
0t
-168.874
1.899
2.393
45
Au
54
F
0.000
0.008
10655.193
0t
-168.510
2.054
2.726
46
Au
54
Ne
0.000
0.007
10656.374
0t
-165.081
3.612
-0.019
47
Au
54
Na
0.000
0.008
10659.184
0t
-167.240
2.484
-6.299
48
Au
54
Mg
0.000
0.010
10660.500
0t
-166.341
2.361
-3.297
49
AlAu
54
0.000
0.008
10663.176
0t
-168.104
2.346
-2.036
50
Au
54
Si
0.000
0.007
10664.280
0t
-168.778
2.049
-1.163
«
1
2
»