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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 526-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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
Volume of unit cell (volume)
Rows: 25
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ID
✕
Formula
✕
Username
✕
Dipole_val
✕
526
BeCu
54
hecc
-0.793
527
Cu
54
B
hecc
0.375
528
Cu
54
C
hecc
0.645
529
Cu
54
N
hecc
0.716
530
Cu
54
O
hecc
0.779
531
Cu
54
F
hecc
0.691
532
Cu
54
Ne
hecc
-0.008
533
Cu
54
Na
hecc
-4.509
534
Cu
54
Mg
hecc
-2.586
535
AlCu
54
hecc
-0.999
536
Cu
54
Si
hecc
0.033
537
Cu
54
P
hecc
0.599
538
Cu
54
S
hecc
0.730
539
Cu
54
Cl
hecc
0.342
540
Cu
54
Ar
hecc
-0.060
541
Cu
54
H
hecc
0.018
542
Cu
54
He
hecc
-0.018
543
Cu
54
Li
hecc
-3.363
544
BeCu
54
hecc
-0.802
545
Cu
54
B
hecc
0.352
546
Cu
54
C
hecc
0.620
547
Cu
54
N
hecc
0.718
548
Cu
54
O
hecc
0.820
549
Cu
54
F
hecc
0.747
550
Cu
54
Ne
hecc
-0.010
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