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 501-525 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Maximum force
✕
Volume
✕
atom_E
✕
501
Cu
72
P
-4.158
0.007
2163.104
-1.888
502
Cu
72
S
-4.563
0.005
2163.104
-0.945
503
Cu
72
Cl
-3.480
0.009
2163.104
-0.243
504
Cu
72
Ar
-0.043
0.011
2163.104
-0.025
505
Cu
72
H
-1.905
0.006
2163.104
-1.117
506
Cu
72
He
-0.029
0.009
2163.104
0.002
507
Cu
72
Li
-1.785
0.004
2163.104
-0.299
508
BeCu
72
-1.340
0.013
2163.104
-0.039
509
Cu
72
B
-2.695
0.008
2163.104
-0.349
510
Cu
72
C
-2.924
0.010
2163.104
-1.248
511
Cu
72
N
-1.624
0.009
2163.104
-3.124
512
Cu
72
O
-3.458
0.007
2163.104
-1.533
513
Cu
72
F
-4.073
0.010
2163.104
-0.424
514
Cu
72
Ne
-0.032
0.007
2163.104
-0.013
515
Cu
72
Na
-1.541
0.009
2163.104
-0.225
516
Cu
72
Mg
-0.965
0.006
2163.104
-0.004
517
AlCu
72
-2.343
0.010
2163.104
-0.295
518
Cu
72
Si
-2.880
0.013
2163.104
-0.830
519
Cu
72
P
-2.325
0.008
2163.104
-1.888
520
Cu
72
S
-3.255
0.009
2163.104
-0.945
521
Cu
72
Cl
-3.237
0.006
2163.104
-0.243
522
Cu
72
Ar
-0.028
0.008
2163.104
-0.025
523
Cu
54
H
-2.559
0.005
1730.483
-1.120
524
Cu
54
He
-0.002
0.010
1730.483
0.002
525
Cu
54
Li
-2.334
0.006
1730.483
-0.299
«
1
2
3
4
5
...
17
18
19
20
21
22
23
24
»