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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 551-575 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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100
200
↓
ID
✕
Formula
✕
distance
✕
atom_E
✕
Age
✕
Energy
✕
551
Cu
54
Na
2.376
-0.225
15M
-195.024
552
Cu
54
Mg
2.025
-0.004
15M
-194.556
553
AlCu
54
1.820
-0.295
15M
-196.324
554
Cu
54
Si
1.670
-0.830
15M
-197.777
555
Cu
54
P
1.593
-1.888
15M
-198.547
556
Cu
54
S
1.602
-0.945
15M
-198.308
557
Cu
54
Cl
1.841
-0.243
15M
-196.481
558
Cu
54
Ar
3.920
-0.025
15M
-192.878
559
Cu
54
H
0.916
-1.120
15M
-196.523
560
Cu
54
He
3.776
0.002
15M
-192.846
561
Cu
54
Li
2.025
-0.299
15M
-195.466
562
BeCu
54
1.308
-0.039
15M
-195.474
563
Cu
54
B
0.834
-0.349
15M
-197.691
564
Cu
54
C
0.665
-1.250
15M
-199.256
565
Cu
54
N
0.958
-3.120
15M
-199.896
566
Cu
54
O
1.073
-1.530
15M
-199.469
567
Cu
54
F
1.409
-0.424
15M
-197.505
568
Cu
54
Ne
3.657
-0.013
15M
-192.866
569
Cu
54
Na
2.384
-0.225
15M
-195.018
570
Cu
54
Mg
1.991
-0.004
15M
-194.540
571
AlCu
54
1.820
-0.295
15M
-196.341
572
Cu
54
Si
1.654
-0.830
15M
-197.812
573
Cu
54
P
1.585
-1.890
15M
-198.588
574
Cu
54
S
1.587
-0.945
15M
-198.347
575
Cu
54
Cl
1.895
-0.243
15M
-196.406
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