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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 151-175 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Energy
✕
Maximum stress
✕
Magnetic moment
✕
Number of atoms
✕
Au
45
N
-144.417
0.012
-0.000
46
Au
45
O
-143.780
0.011
-0.000
46
Au
45
F
-142.326
0.012
0.000
46
Au
45
Ne
-138.747
0.015
0.000
46
Au
45
Na
-141.145
0.015
-0.000
46
Au
45
Mg
-140.578
0.014
0.000
46
AlAu
45
-142.336
0.013
0.000
46
Au
45
Si
-143.770
0.013
0.000
46
Au
45
P
-144.134
0.012
0.000
46
Au
45
S
-143.378
0.011
-0.000
46
Au
45
Cl
-141.464
0.012
0.000
46
Au
45
Ar
-138.748
0.015
0.000
46
Au
45
H
-141.898
0.014
0.000
46
Au
45
He
-138.730
0.015
-0.000
46
Au
45
Li
-141.601
0.015
0.000
46
Au
45
Be
-141.667
0.014
0.000
46
Au
45
B
-143.820
0.011
0.000
46
Au
45
C
-144.625
0.012
-0.000
46
Au
45
N
-144.416
0.012
0.000
46
Au
45
O
-143.778
0.011
-0.000
46
Au
45
F
-142.323
0.012
0.000
46
Au
45
Ne
-138.747
0.015
0.000
46
Au
45
Na
-141.123
0.015
0.000
46
Au
45
Mg
-140.532
0.014
-0.000
46
AlAu
45
-142.335
0.013
0.000
46
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