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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 551-8 out of 8
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Dipole_val
ads_E
ads_site
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)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
str_E
✕
Age
✕
Calculator
✕
Maximum force
✕
551
Cu
54
Na
0.008
-195.024
15M
vasp
0.009
552
Cu
54
Mg
0.007
-194.556
15M
vasp
0.005
553
AlCu
54
0.007
-196.324
15M
vasp
0.008
554
Cu
54
Si
0.006
-197.777
15M
vasp
0.009
555
Cu
54
P
0.006
-198.547
15M
vasp
0.004
556
Cu
54
S
0.006
-198.308
15M
vasp
0.009
557
Cu
54
Cl
0.006
-196.481
15M
vasp
0.009
558
Cu
54
Ar
0.007
-192.878
15M
vasp
0.009
559
Cu
54
H
0.007
-196.523
15M
vasp
0.006
560
Cu
54
He
0.007
-192.846
15M
vasp
0.006
561
Cu
54
Li
0.008
-195.466
15M
vasp
0.007
562
BeCu
54
0.008
-195.474
15M
vasp
0.009
563
Cu
54
B
0.008
-197.691
15M
vasp
0.008
564
Cu
54
C
0.008
-199.256
15M
vasp
0.010
565
Cu
54
N
0.005
-199.896
15M
vasp
0.008
566
Cu
54
O
0.005
-199.469
15M
vasp
0.007
567
Cu
54
F
0.006
-197.505
15M
vasp
0.009
568
Cu
54
Ne
0.007
-192.866
15M
vasp
0.007
569
Cu
54
Na
0.008
-195.018
15M
vasp
0.006
570
Cu
54
Mg
0.008
-194.540
15M
vasp
0.010
571
AlCu
54
0.007
-196.341
15M
vasp
0.010
572
Cu
54
Si
0.006
-197.812
15M
vasp
0.010
573
Cu
54
P
0.006
-198.588
15M
vasp
0.006
574
Cu
54
S
0.005
-198.347
15M
vasp
0.008
575
Cu
54
Cl
0.006
-196.406
15M
vasp
0.011
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