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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Charge
✕
Volume
✕
ads_site
✕
str_E
✕
Magnetic moment
✕
Maximum stress
✕
576
Cu
54
Ar
0.000
1730.483
1b
-192.880
-0.000
0.007
577
Cu
54
H
0.000
1730.483
0t
-195.885
-0.000
0.007
578
Cu
54
He
0.000
1730.483
0t
-192.846
0.000
0.007
579
Cu
54
Li
0.000
1730.483
0t
-195.366
-0.000
0.008
580
BeCu
54
0.000
1730.483
0t
-194.841
0.000
0.008
581
Cu
54
B
0.000
1730.483
0t
-196.257
0.000
0.007
582
Cu
54
C
0.000
1730.483
0t
-197.311
-0.000
0.008
583
Cu
54
N
0.000
1730.483
0t
-197.708
0.005
0.007
584
Cu
54
O
0.000
1730.483
0t
-197.707
0.000
0.007
585
Cu
54
F
0.000
1730.483
0t
-197.040
0.000
0.006
586
Cu
54
Ne
0.000
1730.483
0t
-192.865
-0.000
0.007
587
Cu
54
Na
0.000
1730.483
0t
-194.968
0.000
0.008
588
Cu
54
Mg
0.000
1730.483
0t
-194.352
0.000
0.008
589
AlCu
54
0.000
1730.483
0t
-195.938
-0.000
0.007
590
Cu
54
Si
0.000
1730.483
0t
-197.142
-0.000
0.008
591
Cu
54
P
0.000
1730.483
0t
-197.546
-0.000
0.008
592
Cu
54
S
0.000
1730.483
0t
-197.153
-0.000
0.008
593
Cu
54
Cl
0.000
1730.483
0t
-196.079
-0.000
0.006
594
Cu
54
Ar
0.000
1730.483
0t
-192.878
-0.000
0.007
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