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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 1-25 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
50
100
200
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ID
✕
Formula
✕
Energy
✕
594
Cu
54
Ar
-192.878
593
Cu
54
Cl
-196.079
592
Cu
54
S
-197.153
591
Cu
54
P
-197.546
590
Cu
54
Si
-197.142
589
AlCu
54
-195.938
588
Cu
54
Mg
-194.352
587
Cu
54
Na
-194.968
586
Cu
54
Ne
-192.865
585
Cu
54
F
-197.040
584
Cu
54
O
-197.707
583
Cu
54
N
-197.708
582
Cu
54
C
-197.311
581
Cu
54
B
-196.257
580
BeCu
54
-194.841
579
Cu
54
Li
-195.366
578
Cu
54
He
-192.846
577
Cu
54
H
-195.885
576
Cu
54
Ar
-192.880
575
Cu
54
Cl
-196.406
574
Cu
54
S
-198.347
573
Cu
54
P
-198.588
572
Cu
54
Si
-197.812
571
AlCu
54
-196.341
570
Cu
54
Mg
-194.540
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