Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
distance
✕
Maximum stress
✕
atom_E
✕
Volume
✕
526
BeCu
54
-192.845
1.451
0.008
-0.039
1730.483
527
Cu
54
B
-192.845
1.151
0.006
-0.349
1730.483
528
Cu
54
C
-192.845
0.969
0.006
-1.250
1730.483
529
Cu
54
N
-192.845
0.961
0.005
-3.120
1730.483
530
Cu
54
O
-192.845
1.074
0.005
-1.530
1730.483
531
Cu
54
F
-192.845
1.412
0.006
-0.424
1730.483
532
Cu
54
Ne
-192.845
3.642
0.007
-0.013
1730.483
533
Cu
54
Na
-192.845
2.382
0.008
-0.225
1730.483
534
Cu
54
Mg
-192.845
2.028
0.007
-0.004
1730.483
535
AlCu
54
-192.845
1.816
0.007
-0.295
1730.483
536
Cu
54
Si
-192.845
1.653
0.006
-0.830
1730.483
537
Cu
54
P
-192.845
1.587
0.006
-1.890
1730.483
538
Cu
54
S
-192.845
1.587
0.006
-0.945
1730.483
539
Cu
54
Cl
-192.845
1.825
0.006
-0.243
1730.483
540
Cu
54
Ar
-192.845
3.872
0.007
-0.025
1730.483
541
Cu
54
H
-192.845
0.924
0.007
-1.117
1730.483
542
Cu
54
He
-192.845
3.741
0.007
0.002
1730.483
543
Cu
54
Li
-192.845
2.030
0.008
-0.299
1730.483
544
BeCu
54
-192.845
1.445
0.007
-0.039
1730.483
545
Cu
54
B
-192.845
1.126
0.006
-0.349
1730.483
546
Cu
54
C
-192.845
0.945
0.005
-1.248
1730.483
547
Cu
54
N
-192.845
0.958
0.005
-3.124
1730.483
548
Cu
54
O
-192.845
1.094
0.006
-1.533
1730.483
549
Cu
54
F
-192.845
1.440
0.006
-0.424
1730.483
550
Cu
54
Ne
-192.845
3.613
0.007
-0.013
1730.483
«
1
...
»