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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 526-550 out of 594
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ads_E
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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
Dipole_val
✕
BeCu
54
-195.504
-0.793
Cu
54
B
-197.683
0.375
Cu
54
C
-199.306
0.645
Cu
54
N
-199.897
0.716
Cu
54
O
-199.470
0.779
Cu
54
F
-197.506
0.691
Cu
54
Ne
-192.866
-0.008
Cu
54
Na
-195.024
-4.509
Cu
54
Mg
-194.558
-2.586
AlCu
54
-196.341
-0.999
Cu
54
Si
-197.812
0.033
Cu
54
P
-198.589
0.599
Cu
54
S
-198.348
0.730
Cu
54
Cl
-196.487
0.342
Cu
54
Ar
-192.878
-0.060
Cu
54
H
-196.520
0.018
Cu
54
He
-192.846
-0.018
Cu
54
Li
-195.476
-3.363
BeCu
54
-195.497
-0.802
Cu
54
B
-197.667
0.352
Cu
54
C
-199.261
0.620
Cu
54
N
-199.816
0.718
Cu
54
O
-199.380
0.820
Cu
54
F
-197.474
0.747
Cu
54
Ne
-192.866
-0.010
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