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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)
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
✕
distance
✕
Au
72
Be
73
0.000
14190.605
-3.681
0.376
Au
72
B
73
0.000
14192.403
-5.161
0.004
Au
72
C
73
0.000
14193.604
-4.581
-0.057
Au
72
N
73
0.000
14195.600
-1.930
1.019
Au
72
O
73
-0.000
14197.592
-3.169
1.128
Au
72
F
73
0.000
14200.591
-3.294
1.287
Au
72
Ne
73
0.000
14201.773
-0.009
3.219
Au
72
Na
73
-0.000
14204.583
-2.393
1.783
Au
72
Mg
73
-0.000
14205.898
-2.455
1.048
AlAu
72
73
0.000
14208.575
-4.039
0.555
Au
72
Si
73
-0.000
14209.678
-4.598
0.496
Au
72
P
73
-0.000
14212.567
-3.429
0.638
Au
72
S
73
-0.000
14213.653
-3.435
1.456
Au
72
Cl
73
-0.000
14217.043
-2.727
1.702
Au
72
Ar
73
-0.000
14221.541
0.000
3.199
Au
72
H
73
0.000
14182.601
-2.313
1.011
Au
72
He
73
0.000
14185.596
-0.005
3.531
Au
72
Li
73
-0.000
14188.533
-2.432
2.014
Au
72
Be
73
-0.000
14190.605
-3.432
0.794
Au
72
B
73
-0.000
14192.403
-5.288
-1.286
Au
72
C
73
-0.000
14193.604
-4.339
0.883
Au
72
N
73
0.000
14195.600
-2.263
1.085
Au
72
O
73
-0.000
14197.592
-3.463
1.199
Au
72
F
73
-0.000
14200.591
-3.451
1.545
Au
72
Ne
73
-0.000
14201.773
-0.007
3.558
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