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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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Dipole_val
✕
Magnetic moment
✕
26
Au
54
O
-1.533
1.316
-0.000
27
Au
54
F
-0.424
1.353
0.000
28
Au
54
Ne
-0.013
-0.015
0.000
29
Au
54
Na
-0.225
-5.551
0.000
30
Au
54
Mg
-0.004
-3.232
0.000
31
AlAu
54
-0.295
-1.327
-0.000
32
Au
54
Si
-0.830
-0.547
-0.000
33
Au
54
P
-1.888
0.123
-0.000
34
Au
54
S
-0.945
0.877
0.000
35
Au
54
Cl
-0.243
0.954
0.000
36
Au
54
Ar
-0.025
-0.099
0.000
37
Au
54
H
-1.117
0.155
-0.000
38
Au
54
He
0.002
-0.015
0.000
39
Au
54
Li
-0.299
-5.047
-0.000
40
Au
54
Be
-0.039
-1.560
0.000
41
Au
54
B
-0.349
0.021
0.000
42
Au
54
C
-1.248
0.691
0.000
43
Au
54
N
-3.124
1.558
0.000
44
Au
54
O
-1.533
2.393
0.000
45
Au
54
F
-0.424
2.726
-0.000
46
Au
54
Ne
-0.013
-0.019
0.000
47
Au
54
Na
-0.225
-6.299
0.000
48
Au
54
Mg
-0.004
-3.297
-0.000
49
AlAu
54
-0.295
-2.036
0.000
50
Au
54
Si
-0.830
-1.163
-0.000
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