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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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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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
atom_E
✕
slab_E
✕
Maximum stress
✕
526
BeCu
54
-195.504
-0.039
-192.845
0.008
527
Cu
54
B
-197.683
-0.349
-192.845
0.006
528
Cu
54
C
-199.306
-1.250
-192.845
0.006
529
Cu
54
N
-199.897
-3.120
-192.845
0.005
530
Cu
54
O
-199.470
-1.530
-192.845
0.005
531
Cu
54
F
-197.506
-0.424
-192.845
0.006
532
Cu
54
Ne
-192.866
-0.013
-192.845
0.007
533
Cu
54
Na
-195.024
-0.225
-192.845
0.008
534
Cu
54
Mg
-194.558
-0.004
-192.845
0.007
535
AlCu
54
-196.341
-0.295
-192.845
0.007
536
Cu
54
Si
-197.812
-0.830
-192.845
0.006
537
Cu
54
P
-198.589
-1.890
-192.845
0.006
538
Cu
54
S
-198.348
-0.945
-192.845
0.006
539
Cu
54
Cl
-196.487
-0.243
-192.845
0.006
540
Cu
54
Ar
-192.878
-0.025
-192.845
0.007
541
Cu
54
H
-196.520
-1.117
-192.845
0.007
542
Cu
54
He
-192.846
0.002
-192.845
0.007
543
Cu
54
Li
-195.476
-0.299
-192.845
0.008
544
BeCu
54
-195.497
-0.039
-192.845
0.007
545
Cu
54
B
-197.667
-0.349
-192.845
0.006
546
Cu
54
C
-199.261
-1.248
-192.845
0.005
547
Cu
54
N
-199.816
-3.124
-192.845
0.005
548
Cu
54
O
-199.380
-1.533
-192.845
0.006
549
Cu
54
F
-197.474
-0.424
-192.845
0.006
550
Cu
54
Ne
-192.866
-0.013
-192.845
0.007
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