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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 576-594 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Charge
✕
Magnetic moment
✕
slab_E
✕
Energy
✕
distance
✕
576
Cu
54
Ar
0.000
-0.000
-192.845
-192.880
4.003
577
Cu
54
H
0.000
-0.000
-192.845
-195.885
1.519
578
Cu
54
He
0.000
0.000
-192.845
-192.846
3.707
579
Cu
54
Li
0.000
-0.000
-192.845
-195.366
2.080
580
BeCu
54
0.000
0.000
-192.845
-194.841
1.533
581
Cu
54
B
0.000
0.000
-192.845
-196.257
1.497
582
Cu
54
C
0.000
-0.000
-192.845
-197.311
1.476
583
Cu
54
N
0.000
0.005
-192.845
-197.708
1.581
584
Cu
54
O
0.000
0.000
-192.845
-197.707
1.643
585
Cu
54
F
0.000
0.000
-192.845
-197.040
1.854
586
Cu
54
Ne
0.000
-0.000
-192.845
-192.865
3.559
587
Cu
54
Na
0.000
0.000
-192.845
-194.968
2.403
588
Cu
54
Mg
0.000
0.000
-192.845
-194.352
2.052
589
AlCu
54
0.000
-0.000
-192.845
-195.938
1.947
590
Cu
54
Si
0.000
-0.000
-192.845
-197.142
1.736
591
Cu
54
P
0.000
-0.000
-192.845
-197.546
1.610
592
Cu
54
S
0.000
-0.000
-192.845
-197.153
1.800
593
Cu
54
Cl
0.000
-0.000
-192.845
-196.079
2.184
594
Cu
54
Ar
0.000
-0.000
-192.845
-192.878
3.846
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