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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 426-8 out of 8
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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)
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
↓
ID
✕
Formula
✕
PBC
✕
Dipole_val
✕
Energy
✕
Age
✕
426
Cu
54
Mg
TTT
-2.159
-191.772
15M
427
AlCu
54
TTT
-0.732
-193.507
15M
428
Cu
54
Si
TTT
0.233
-194.649
15M
429
Cu
54
P
TTT
0.870
-195.052
15M
430
Cu
54
S
TTT
1.555
-194.780
15M
431
Cu
54
Cl
TTT
2.039
-193.885
15M
432
Cu
54
Ar
TTT
-0.054
-190.598
15M
433
Cu
54
H
TTT
0.217
-194.010
15M
434
Cu
54
He
TTT
-0.017
-190.564
15M
435
Cu
54
Li
TTT
-3.491
-192.948
15M
436
BeCu
54
TTT
-0.498
-192.689
15M
437
Cu
54
B
TTT
0.640
-194.711
15M
438
Cu
54
C
TTT
1.056
-196.228
15M
439
Cu
54
N
TTT
1.292
-196.860
15M
440
Cu
54
O
TTT
1.423
-196.683
15M
441
Cu
54
F
TTT
1.246
-195.308
15M
442
Cu
54
Ne
TTT
-0.017
-190.583
15M
443
Cu
54
Na
TTT
-4.704
-192.514
15M
444
Cu
54
Mg
TTT
-2.154
-191.961
15M
445
AlCu
54
TTT
-0.567
-193.780
15M
446
Cu
54
Si
TTT
0.308
-195.179
15M
447
Cu
54
P
TTT
0.900
-195.849
15M
448
Cu
54
S
TTT
1.263
-195.639
15M
449
Cu
54
Cl
TTT
1.071
-194.232
15M
450
Cu
54
Ar
TTT
-0.057
-190.597
15M
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