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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 351-375 out of 414
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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
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
✕
atom_E
✕
Dipole_val
✕
distance
✕
351
Ag
45
F
-0.424
1.110
1.506
352
Ag
45
Ne
-0.013
-0.009
3.627
353
Ag
45
Na
-0.225
-4.252
2.422
354
Ag
45
Mg
-0.004
-2.246
2.063
355
Ag
45
Al
-0.295
-0.592
1.926
356
Ag
45
Si
-0.830
0.270
1.705
357
Ag
45
P
-1.888
1.001
1.636
358
Ag
45
S
-0.945
1.277
1.681
359
Ag
45
Cl
-0.243
1.132
1.982
360
Ag
45
Ar
-0.025
-0.051
3.926
361
Ag
45
H
-1.120
0.067
1.075
362
Ag
45
He
0.002
-0.023
3.728
363
Ag
45
Li
-0.299
-3.180
2.033
364
Ag
45
Be
-0.039
-0.427
1.210
365
Ag
45
B
-0.349
0.308
0.797
366
Ag
45
C
-1.250
0.681
1.006
367
Ag
45
N
-3.120
0.936
1.061
368
Ag
45
O
-1.530
1.074
1.165
369
Ag
45
F
-0.424
1.109
1.506
370
Ag
45
Ne
-0.013
-0.007
3.675
371
Ag
45
Na
-0.225
-4.262
2.404
372
Ag
45
Mg
-0.004
-2.208
1.979
373
Ag
45
Al
-0.295
-0.587
1.930
374
Ag
45
Si
-0.830
0.259
1.700
375
Ag
45
P
-1.890
1.000
1.634
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