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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 76-100 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Number of atoms
✕
Magnetic moment
✕
Mass
✕
ads_E
✕
Au
72
Be
73
0.000
14190.605
-3.681
Au
72
B
73
0.000
14192.403
-5.161
Au
72
C
73
0.000
14193.604
-4.581
Au
72
N
73
0.000
14195.600
-1.930
Au
72
O
73
-0.000
14197.592
-3.169
Au
72
F
73
0.000
14200.591
-3.294
Au
72
Ne
73
0.000
14201.773
-0.009
Au
72
Na
73
-0.000
14204.583
-2.393
Au
72
Mg
73
-0.000
14205.898
-2.455
AlAu
72
73
0.000
14208.575
-4.039
Au
72
Si
73
-0.000
14209.678
-4.598
Au
72
P
73
-0.000
14212.567
-3.429
Au
72
S
73
-0.000
14213.653
-3.435
Au
72
Cl
73
-0.000
14217.043
-2.727
Au
72
Ar
73
-0.000
14221.541
0.000
Au
72
H
73
0.000
14182.601
-2.313
Au
72
He
73
0.000
14185.596
-0.005
Au
72
Li
73
-0.000
14188.533
-2.432
Au
72
Be
73
-0.000
14190.605
-3.432
Au
72
B
73
-0.000
14192.403
-5.288
Au
72
C
73
-0.000
14193.604
-4.339
Au
72
N
73
0.000
14195.600
-2.263
Au
72
O
73
-0.000
14197.592
-3.463
Au
72
F
73
-0.000
14200.591
-3.451
Au
72
Ne
73
-0.000
14201.773
-0.007
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