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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_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Mass
✕
Age
✕
distance
✕
ads_E
✕
str_E
✕
plane_index
✕
576
Cu
54
Ar
3471.432
15M
4.003
-0.009
-192.880
111
577
Cu
54
H
3432.492
15M
1.519
-1.923
-195.885
111
578
Cu
54
He
3435.487
15M
3.707
-0.003
-192.846
111
579
Cu
54
Li
3438.424
15M
2.080
-2.222
-195.366
111
580
BeCu
54
3440.496
15M
1.533
-1.956
-194.841
111
581
Cu
54
B
3442.294
15M
1.497
-3.063
-196.257
111
582
Cu
54
C
3443.495
15M
1.476
-3.219
-197.311
111
583
Cu
54
N
3445.491
15M
1.581
-1.739
-197.708
111
584
Cu
54
O
3447.483
15M
1.643
-3.329
-197.707
111
585
Cu
54
F
3450.482
15M
1.854
-3.771
-197.040
111
586
Cu
54
Ne
3451.664
15M
3.559
-0.007
-192.865
111
587
Cu
54
Na
3454.474
15M
2.403
-1.898
-194.968
111
588
Cu
54
Mg
3455.789
15M
2.052
-1.504
-194.352
111
589
AlCu
54
3458.466
15M
1.947
-2.799
-195.938
111
590
Cu
54
Si
3459.569
15M
1.736
-3.467
-197.142
111
591
Cu
54
P
3462.458
15M
1.610
-2.813
-197.546
111
592
Cu
54
S
3463.544
15M
1.800
-3.363
-197.153
111
593
Cu
54
Cl
3466.934
15M
2.184
-2.991
-196.079
111
594
Cu
54
Ar
3471.432
15M
3.846
-0.007
-192.878
111
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