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MATLAB-code
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 301-325 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
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
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
✕
ads_E
✕
301
Ag
72
Al
-2.244
302
Ag
72
Si
-2.747
303
Ag
72
P
-2.256
304
Ag
72
S
-3.355
305
Ag
72
Cl
-3.274
306
Ag
72
Ar
-0.002
307
Ag
72
H
-1.623
308
Ag
72
He
-0.005
309
Ag
72
Li
-1.510
310
Ag
72
Be
-1.020
311
Ag
72
B
-2.106
312
Ag
72
C
-1.917
313
Ag
72
N
-0.490
314
Ag
72
O
-2.494
315
Ag
72
F
-3.600
316
Ag
72
Ne
-0.011
317
Ag
72
Na
-1.311
318
Ag
72
Mg
-0.743
319
Ag
72
Al
-1.942
320
Ag
72
Si
-2.116
321
Ag
72
P
-1.379
322
Ag
72
S
-2.519
323
Ag
72
Cl
-2.899
324
Ag
72
Ar
-0.011
325
Ag
45
H
-2.089
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