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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 526-550 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
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
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200
↓
ID
✕
Formula
✕
Energy
✕
Calculator
✕
526
BeCu
54
-195.504
vasp
527
Cu
54
B
-197.683
vasp
528
Cu
54
C
-199.306
vasp
529
Cu
54
N
-199.897
vasp
530
Cu
54
O
-199.470
vasp
531
Cu
54
F
-197.506
vasp
532
Cu
54
Ne
-192.866
vasp
533
Cu
54
Na
-195.024
vasp
534
Cu
54
Mg
-194.558
vasp
535
AlCu
54
-196.341
vasp
536
Cu
54
Si
-197.812
vasp
537
Cu
54
P
-198.589
vasp
538
Cu
54
S
-198.348
vasp
539
Cu
54
Cl
-196.487
vasp
540
Cu
54
Ar
-192.878
vasp
541
Cu
54
H
-196.520
vasp
542
Cu
54
He
-192.846
vasp
543
Cu
54
Li
-195.476
vasp
544
BeCu
54
-195.497
vasp
545
Cu
54
B
-197.667
vasp
546
Cu
54
C
-199.261
vasp
547
Cu
54
N
-199.816
vasp
548
Cu
54
O
-199.380
vasp
549
Cu
54
F
-197.474
vasp
550
Cu
54
Ne
-192.866
vasp
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