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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
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
ads_E
✕
slab_E
✕
Volume
✕
atom_E
✕
Maximum force
✕
526
BeCu
54
111
-2.619
-192.845
1730.483
-0.039
0.010
527
Cu
54
B
111
-4.490
-192.845
1730.483
-0.349
0.005
528
Cu
54
C
111
-5.211
-192.845
1730.483
-1.250
0.009
529
Cu
54
N
111
-3.932
-192.845
1730.483
-3.120
0.005
530
Cu
54
O
111
-5.095
-192.845
1730.483
-1.530
0.013
531
Cu
54
F
111
-4.237
-192.845
1730.483
-0.424
0.010
532
Cu
54
Ne
111
-0.008
-192.845
1730.483
-0.013
0.010
533
Cu
54
Na
111
-1.954
-192.845
1730.483
-0.225
0.006
534
Cu
54
Mg
111
-1.709
-192.845
1730.483
-0.004
0.008
535
AlCu
54
111
-3.201
-192.845
1730.483
-0.295
0.008
536
Cu
54
Si
111
-4.137
-192.845
1730.483
-0.830
0.010
537
Cu
54
P
111
-3.854
-192.845
1730.483
-1.890
0.010
538
Cu
54
S
111
-4.558
-192.845
1730.483
-0.945
0.008
539
Cu
54
Cl
111
-3.399
-192.845
1730.483
-0.243
0.009
540
Cu
54
Ar
111
-0.007
-192.845
1730.483
-0.025
0.011
541
Cu
54
H
111
-2.558
-192.845
1730.483
-1.117
0.009
542
Cu
54
He
111
-0.003
-192.845
1730.483
0.002
0.009
543
Cu
54
Li
111
-2.332
-192.845
1730.483
-0.299
0.010
544
BeCu
54
111
-2.613
-192.845
1730.483
-0.039
0.010
545
Cu
54
B
111
-4.474
-192.845
1730.483
-0.349
0.005
546
Cu
54
C
111
-5.168
-192.845
1730.483
-1.248
0.009
547
Cu
54
N
111
-3.847
-192.845
1730.483
-3.124
0.009
548
Cu
54
O
111
-5.003
-192.845
1730.483
-1.533
0.010
549
Cu
54
F
111
-4.205
-192.845
1730.483
-0.424
0.010
550
Cu
54
Ne
111
-0.008
-192.845
1730.483
-0.013
0.010
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