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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_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
✕
Energy
✕
301
Ag
72
Al
-186.167
302
Ag
72
Si
-187.205
303
Ag
72
P
-187.772
304
Ag
72
S
-187.928
305
Ag
72
Cl
-187.145
306
Ag
72
Ar
-183.656
307
Ag
72
H
-186.368
308
Ag
72
He
-183.632
309
Ag
72
Li
-185.437
310
Ag
72
Be
-184.687
311
Ag
72
B
-186.083
312
Ag
72
C
-186.792
313
Ag
72
N
-187.242
314
Ag
72
O
-187.655
315
Ag
72
F
-187.652
316
Ag
72
Ne
-183.652
317
Ag
72
Na
-185.163
318
Ag
72
Mg
-184.375
319
Ag
72
Al
-185.865
320
Ag
72
Si
-186.574
321
Ag
72
P
-186.895
322
Ag
72
S
-187.092
323
Ag
72
Cl
-186.770
324
Ag
72
Ar
-183.665
325
Ag
45
H
-119.526
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