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MATLAB-code
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_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
str_E
✕
ads_E
✕
26
Au
54
O
1.316
-169.953
-3.356
27
Au
54
F
1.353
-168.878
-3.390
28
Au
54
Ne
-0.015
-165.084
-0.008
29
Au
54
Na
-5.551
-167.438
-2.150
30
Au
54
Mg
-3.232
-166.817
-1.750
31
AlAu
54
-1.327
-168.662
-3.303
32
Au
54
Si
-0.547
-169.936
-4.042
33
Au
54
P
0.123
-170.059
-3.107
34
Au
54
S
0.877
-169.436
-3.427
35
Au
54
Cl
0.954
-168.055
-2.748
36
Au
54
Ar
-0.099
-165.093
-0.004
37
Au
54
H
0.155
-168.134
-1.953
38
Au
54
He
-0.015
-165.067
-0.005
39
Au
54
Li
-5.047
-167.627
-2.265
40
Au
54
Be
-1.560
-166.735
-1.631
41
Au
54
B
0.021
-168.412
-2.999
42
Au
54
C
0.691
-169.007
-2.695
43
Au
54
N
1.558
-168.955
-0.767
44
Au
54
O
2.393
-168.874
-2.278
45
Au
54
F
2.726
-168.510
-3.022
46
Au
54
Ne
-0.019
-165.081
-0.004
47
Au
54
Na
-6.299
-167.240
-1.952
48
Au
54
Mg
-3.297
-166.341
-1.273
49
AlAu
54
-2.036
-168.104
-2.745
50
Au
54
Si
-1.163
-168.778
-2.884
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