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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_site
Time since creation (age)
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
↓
ID
✕
Formula
✕
atom_E
✕
Energy
✕
ads_E
✕
526
BeCu
54
-0.039
-195.504
-2.619
527
Cu
54
B
-0.349
-197.683
-4.490
528
Cu
54
C
-1.250
-199.306
-5.211
529
Cu
54
N
-3.120
-199.897
-3.932
530
Cu
54
O
-1.530
-199.470
-5.095
531
Cu
54
F
-0.424
-197.506
-4.237
532
Cu
54
Ne
-0.013
-192.866
-0.008
533
Cu
54
Na
-0.225
-195.024
-1.954
534
Cu
54
Mg
-0.004
-194.558
-1.709
535
AlCu
54
-0.295
-196.341
-3.201
536
Cu
54
Si
-0.830
-197.812
-4.137
537
Cu
54
P
-1.890
-198.589
-3.854
538
Cu
54
S
-0.945
-198.348
-4.558
539
Cu
54
Cl
-0.243
-196.487
-3.399
540
Cu
54
Ar
-0.025
-192.878
-0.007
541
Cu
54
H
-1.117
-196.520
-2.558
542
Cu
54
He
0.002
-192.846
-0.003
543
Cu
54
Li
-0.299
-195.476
-2.332
544
BeCu
54
-0.039
-195.497
-2.613
545
Cu
54
B
-0.349
-197.667
-4.474
546
Cu
54
C
-1.248
-199.261
-5.168
547
Cu
54
N
-3.124
-199.816
-3.847
548
Cu
54
O
-1.533
-199.380
-5.003
549
Cu
54
F
-0.424
-197.474
-4.205
550
Cu
54
Ne
-0.013
-192.866
-0.008
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