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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
Username
✕
atom_E
✕
526
BeCu
54
-195.504
hecc
-0.039
527
Cu
54
B
-197.683
hecc
-0.349
528
Cu
54
C
-199.306
hecc
-1.250
529
Cu
54
N
-199.897
hecc
-3.120
530
Cu
54
O
-199.470
hecc
-1.530
531
Cu
54
F
-197.506
hecc
-0.424
532
Cu
54
Ne
-192.866
hecc
-0.013
533
Cu
54
Na
-195.024
hecc
-0.225
534
Cu
54
Mg
-194.558
hecc
-0.004
535
AlCu
54
-196.341
hecc
-0.295
536
Cu
54
Si
-197.812
hecc
-0.830
537
Cu
54
P
-198.589
hecc
-1.890
538
Cu
54
S
-198.348
hecc
-0.945
539
Cu
54
Cl
-196.487
hecc
-0.243
540
Cu
54
Ar
-192.878
hecc
-0.025
541
Cu
54
H
-196.520
hecc
-1.117
542
Cu
54
He
-192.846
hecc
0.002
543
Cu
54
Li
-195.476
hecc
-0.299
544
BeCu
54
-195.497
hecc
-0.039
545
Cu
54
B
-197.667
hecc
-0.349
546
Cu
54
C
-199.261
hecc
-1.248
547
Cu
54
N
-199.816
hecc
-3.124
548
Cu
54
O
-199.380
hecc
-1.533
549
Cu
54
F
-197.474
hecc
-0.424
550
Cu
54
Ne
-192.866
hecc
-0.013
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