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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
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
plane_index
✕
Maximum stress
✕
Energy
✕
Maximum force
✕
ads_site
✕
26
Au
54
O
TTT
100
0.011
-169.953
0.008
1b
27
Au
54
F
TTT
100
0.011
-168.878
0.007
1b
28
Au
54
Ne
TTT
100
0.011
-165.084
0.009
1b
29
Au
54
Na
TTT
100
0.011
-167.438
0.007
1b
30
Au
54
Mg
TTT
100
0.012
-166.817
0.010
1b
31
AlAu
54
TTT
100
0.012
-168.662
0.010
1b
32
Au
54
Si
TTT
100
0.012
-169.936
0.004
1b
33
Au
54
P
TTT
100
0.011
-170.059
0.009
1b
34
Au
54
S
TTT
100
0.011
-169.436
0.005
1b
35
Au
54
Cl
TTT
100
0.011
-168.055
0.005
1b
36
Au
54
Ar
TTT
100
0.011
-165.093
0.008
1b
37
Au
54
H
TTT
100
0.011
-168.134
0.009
0t
38
Au
54
He
TTT
100
0.011
-165.067
0.008
0t
39
Au
54
Li
TTT
100
0.011
-167.627
0.005
0t
40
Au
54
Be
TTT
100
0.011
-166.735
0.007
0t
41
Au
54
B
TTT
100
0.011
-168.412
0.007
0t
42
Au
54
C
TTT
100
0.011
-169.007
0.010
0t
43
Au
54
N
TTT
100
0.011
-168.955
0.005
0t
44
Au
54
O
TTT
100
0.010
-168.874
0.009
0t
45
Au
54
F
TTT
100
0.010
-168.510
0.008
0t
46
Au
54
Ne
TTT
100
0.011
-165.081
0.007
0t
47
Au
54
Na
TTT
100
0.011
-167.240
0.008
0t
48
Au
54
Mg
TTT
100
0.011
-166.341
0.010
0t
49
AlAu
54
TTT
100
0.011
-168.104
0.008
0t
50
Au
54
Si
TTT
100
0.011
-168.778
0.007
0t
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