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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 26-50 out of 594
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
plane_index
✕
Maximum force
✕
Charge
✕
Dipole_val
✕
26
Au
54
O
hecc
100
0.008
0.000
1.316
27
Au
54
F
hecc
100
0.007
0.000
1.353
28
Au
54
Ne
hecc
100
0.009
0.000
-0.015
29
Au
54
Na
hecc
100
0.007
0.000
-5.551
30
Au
54
Mg
hecc
100
0.010
0.000
-3.232
31
AlAu
54
hecc
100
0.010
0.000
-1.327
32
Au
54
Si
hecc
100
0.004
0.000
-0.547
33
Au
54
P
hecc
100
0.009
0.000
0.123
34
Au
54
S
hecc
100
0.005
0.000
0.877
35
Au
54
Cl
hecc
100
0.005
0.000
0.954
36
Au
54
Ar
hecc
100
0.008
0.000
-0.099
37
Au
54
H
hecc
100
0.009
0.000
0.155
38
Au
54
He
hecc
100
0.008
0.000
-0.015
39
Au
54
Li
hecc
100
0.005
0.000
-5.047
40
Au
54
Be
hecc
100
0.007
0.000
-1.560
41
Au
54
B
hecc
100
0.007
0.000
0.021
42
Au
54
C
hecc
100
0.010
0.000
0.691
43
Au
54
N
hecc
100
0.005
0.000
1.558
44
Au
54
O
hecc
100
0.009
0.000
2.393
45
Au
54
F
hecc
100
0.008
0.000
2.726
46
Au
54
Ne
hecc
100
0.007
0.000
-0.019
47
Au
54
Na
hecc
100
0.008
0.000
-6.299
48
Au
54
Mg
hecc
100
0.010
0.000
-3.297
49
AlAu
54
hecc
100
0.008
0.000
-2.036
50
Au
54
Si
hecc
100
0.007
0.000
-1.163
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