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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 576-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
Volume
✕
Calculator
✕
Energy
✕
Maximum stress
✕
576
Cu
54
Ar
-192.845
1730.483
vasp
-192.880
0.007
577
Cu
54
H
-192.845
1730.483
vasp
-195.885
0.007
578
Cu
54
He
-192.845
1730.483
vasp
-192.846
0.007
579
Cu
54
Li
-192.845
1730.483
vasp
-195.366
0.008
580
BeCu
54
-192.845
1730.483
vasp
-194.841
0.008
581
Cu
54
B
-192.845
1730.483
vasp
-196.257
0.007
582
Cu
54
C
-192.845
1730.483
vasp
-197.311
0.008
583
Cu
54
N
-192.845
1730.483
vasp
-197.708
0.007
584
Cu
54
O
-192.845
1730.483
vasp
-197.707
0.007
585
Cu
54
F
-192.845
1730.483
vasp
-197.040
0.006
586
Cu
54
Ne
-192.845
1730.483
vasp
-192.865
0.007
587
Cu
54
Na
-192.845
1730.483
vasp
-194.968
0.008
588
Cu
54
Mg
-192.845
1730.483
vasp
-194.352
0.008
589
AlCu
54
-192.845
1730.483
vasp
-195.938
0.007
590
Cu
54
Si
-192.845
1730.483
vasp
-197.142
0.008
591
Cu
54
P
-192.845
1730.483
vasp
-197.546
0.008
592
Cu
54
S
-192.845
1730.483
vasp
-197.153
0.008
593
Cu
54
Cl
-192.845
1730.483
vasp
-196.079
0.006
594
Cu
54
Ar
-192.845
1730.483
vasp
-192.878
0.007
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