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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 351-8 out of 8
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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
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
351
Ag
45
F
0.007
352
Ag
45
Ne
0.008
353
Ag
45
Na
0.006
354
Ag
45
Mg
0.009
355
Ag
45
Al
0.009
356
Ag
45
Si
0.008
357
Ag
45
P
0.008
358
Ag
45
S
0.008
359
Ag
45
Cl
0.006
360
Ag
45
Ar
0.009
361
Ag
45
H
0.005
362
Ag
45
He
0.009
363
Ag
45
Li
0.010
364
Ag
45
Be
0.009
365
Ag
45
B
0.010
366
Ag
45
C
0.011
367
Ag
45
N
0.007
368
Ag
45
O
0.009
369
Ag
45
F
0.008
370
Ag
45
Ne
0.009
371
Ag
45
Na
0.007
372
Ag
45
Mg
0.006
373
Ag
45
Al
0.009
374
Ag
45
Si
0.008
375
Ag
45
P
0.009
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