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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 426-450 out of 594
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ads_E
ads_site
atom_E
ASE-calculator name (calculator)
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
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Energy
✕
Age
✕
Maximum stress
✕
426
Cu
54
Mg
-2.159
-191.772
15M
0.009
427
AlCu
54
-0.732
-193.507
15M
0.010
428
Cu
54
Si
0.233
-194.649
15M
0.008
429
Cu
54
P
0.870
-195.052
15M
0.009
430
Cu
54
S
1.555
-194.780
15M
0.009
431
Cu
54
Cl
2.039
-193.885
15M
0.008
432
Cu
54
Ar
-0.054
-190.598
15M
0.009
433
Cu
54
H
0.217
-194.010
15M
0.009
434
Cu
54
He
-0.017
-190.564
15M
0.010
435
Cu
54
Li
-3.491
-192.948
15M
0.010
436
BeCu
54
-0.498
-192.689
15M
0.010
437
Cu
54
B
0.640
-194.711
15M
0.009
438
Cu
54
C
1.056
-196.228
15M
0.009
439
Cu
54
N
1.292
-196.860
15M
0.009
440
Cu
54
O
1.423
-196.683
15M
0.009
441
Cu
54
F
1.246
-195.308
15M
0.009
442
Cu
54
Ne
-0.017
-190.583
15M
0.009
443
Cu
54
Na
-4.704
-192.514
15M
0.009
444
Cu
54
Mg
-2.154
-191.961
15M
0.010
445
AlCu
54
-0.567
-193.780
15M
0.010
446
Cu
54
Si
0.308
-195.179
15M
0.009
447
Cu
54
P
0.900
-195.849
15M
0.010
448
Cu
54
S
1.263
-195.639
15M
0.009
449
Cu
54
Cl
1.071
-194.232
15M
0.008
450
Cu
54
Ar
-0.057
-190.597
15M
0.009
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