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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 26-50 out of 594
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Dipole_val
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
Charge
✕
PBC
✕
Username
✕
Maximum stress
✕
ads_E
✕
26
Au
54
O
1b
0.000
TTT
hecc
0.011
-3.356
27
Au
54
F
1b
0.000
TTT
hecc
0.011
-3.390
28
Au
54
Ne
1b
0.000
TTT
hecc
0.011
-0.008
29
Au
54
Na
1b
0.000
TTT
hecc
0.011
-2.150
30
Au
54
Mg
1b
0.000
TTT
hecc
0.012
-1.750
31
AlAu
54
1b
0.000
TTT
hecc
0.012
-3.303
32
Au
54
Si
1b
0.000
TTT
hecc
0.012
-4.042
33
Au
54
P
1b
0.000
TTT
hecc
0.011
-3.107
34
Au
54
S
1b
0.000
TTT
hecc
0.011
-3.427
35
Au
54
Cl
1b
0.000
TTT
hecc
0.011
-2.748
36
Au
54
Ar
1b
0.000
TTT
hecc
0.011
-0.004
37
Au
54
H
0t
0.000
TTT
hecc
0.011
-1.953
38
Au
54
He
0t
0.000
TTT
hecc
0.011
-0.005
39
Au
54
Li
0t
0.000
TTT
hecc
0.011
-2.265
40
Au
54
Be
0t
0.000
TTT
hecc
0.011
-1.631
41
Au
54
B
0t
0.000
TTT
hecc
0.011
-2.999
42
Au
54
C
0t
0.000
TTT
hecc
0.011
-2.695
43
Au
54
N
0t
0.000
TTT
hecc
0.011
-0.767
44
Au
54
O
0t
0.000
TTT
hecc
0.010
-2.278
45
Au
54
F
0t
0.000
TTT
hecc
0.010
-3.022
46
Au
54
Ne
0t
0.000
TTT
hecc
0.011
-0.004
47
Au
54
Na
0t
0.000
TTT
hecc
0.011
-1.952
48
Au
54
Mg
0t
0.000
TTT
hecc
0.011
-1.273
49
AlAu
54
0t
0.000
TTT
hecc
0.011
-2.745
50
Au
54
Si
0t
0.000
TTT
hecc
0.011
-2.884
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