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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
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Calculator
✕
Charge
✕
Mass
✕
Volume
✕
Username
✕
str_E
✕
576
Cu
54
Ar
vasp
0.000
3471.432
1730.483
hecc
-192.880
577
Cu
54
H
vasp
0.000
3432.492
1730.483
hecc
-195.885
578
Cu
54
He
vasp
0.000
3435.487
1730.483
hecc
-192.846
579
Cu
54
Li
vasp
0.000
3438.424
1730.483
hecc
-195.366
580
BeCu
54
vasp
0.000
3440.496
1730.483
hecc
-194.841
581
Cu
54
B
vasp
0.000
3442.294
1730.483
hecc
-196.257
582
Cu
54
C
vasp
0.000
3443.495
1730.483
hecc
-197.311
583
Cu
54
N
vasp
0.000
3445.491
1730.483
hecc
-197.708
584
Cu
54
O
vasp
0.000
3447.483
1730.483
hecc
-197.707
585
Cu
54
F
vasp
0.000
3450.482
1730.483
hecc
-197.040
586
Cu
54
Ne
vasp
0.000
3451.664
1730.483
hecc
-192.865
587
Cu
54
Na
vasp
0.000
3454.474
1730.483
hecc
-194.968
588
Cu
54
Mg
vasp
0.000
3455.789
1730.483
hecc
-194.352
589
AlCu
54
vasp
0.000
3458.466
1730.483
hecc
-195.938
590
Cu
54
Si
vasp
0.000
3459.569
1730.483
hecc
-197.142
591
Cu
54
P
vasp
0.000
3462.458
1730.483
hecc
-197.546
592
Cu
54
S
vasp
0.000
3463.544
1730.483
hecc
-197.153
593
Cu
54
Cl
vasp
0.000
3466.934
1730.483
hecc
-196.079
594
Cu
54
Ar
vasp
0.000
3471.432
1730.483
hecc
-192.878
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