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