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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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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)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
plane_index
✕
Dipole_val
✕
atom_E
✕
str_E
✕
526
BeCu
54
55
111
-0.793
-0.039
-195.504
527
Cu
54
B
55
111
0.375
-0.349
-197.683
528
Cu
54
C
55
111
0.645
-1.250
-199.306
529
Cu
54
N
55
111
0.716
-3.120
-199.897
530
Cu
54
O
55
111
0.779
-1.530
-199.470
531
Cu
54
F
55
111
0.691
-0.424
-197.506
532
Cu
54
Ne
55
111
-0.008
-0.013
-192.866
533
Cu
54
Na
55
111
-4.509
-0.225
-195.024
534
Cu
54
Mg
55
111
-2.586
-0.004
-194.558
535
AlCu
54
55
111
-0.999
-0.295
-196.341
536
Cu
54
Si
55
111
0.033
-0.830
-197.812
537
Cu
54
P
55
111
0.599
-1.890
-198.589
538
Cu
54
S
55
111
0.730
-0.945
-198.348
539
Cu
54
Cl
55
111
0.342
-0.243
-196.487
540
Cu
54
Ar
55
111
-0.060
-0.025
-192.878
541
Cu
54
H
55
111
0.018
-1.117
-196.520
542
Cu
54
He
55
111
-0.018
0.002
-192.846
543
Cu
54
Li
55
111
-3.363
-0.299
-195.476
544
BeCu
54
55
111
-0.802
-0.039
-195.497
545
Cu
54
B
55
111
0.352
-0.349
-197.667
546
Cu
54
C
55
111
0.620
-1.248
-199.261
547
Cu
54
N
55
111
0.718
-3.124
-199.816
548
Cu
54
O
55
111
0.820
-1.533
-199.380
549
Cu
54
F
55
111
0.747
-0.424
-197.474
550
Cu
54
Ne
55
111
-0.010
-0.013
-192.866
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