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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 426-450 out of 594
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Dipole_val
ads_E
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Volume
✕
Maximum force
✕
slab_E
✕
426
Cu
54
Mg
-0.004
1730.483
0.007
-190.592
427
AlCu
54
-0.295
1730.483
0.005
-190.592
428
Cu
54
Si
-0.830
1730.483
0.009
-190.592
429
Cu
54
P
-1.888
1730.483
0.009
-190.592
430
Cu
54
S
-0.945
1730.483
0.012
-190.592
431
Cu
54
Cl
-0.243
1730.483
0.017
-190.592
432
Cu
54
Ar
-0.025
1730.483
0.009
-190.592
433
Cu
54
H
-1.117
1730.483
0.008
-190.592
434
Cu
54
He
0.002
1730.483
0.009
-190.592
435
Cu
54
Li
-0.299
1730.483
0.003
-190.592
436
BeCu
54
-0.039
1730.483
0.007
-190.592
437
Cu
54
B
-0.349
1730.483
0.010
-190.592
438
Cu
54
C
-1.248
1730.483
0.003
-190.592
439
Cu
54
N
-3.124
1730.483
0.009
-190.592
440
Cu
54
O
-1.533
1730.483
0.008
-190.592
441
Cu
54
F
-0.424
1730.483
0.007
-190.592
442
Cu
54
Ne
-0.013
1730.483
0.010
-190.592
443
Cu
54
Na
-0.225
1730.483
0.008
-190.592
444
Cu
54
Mg
-0.004
1730.483
0.009
-190.592
445
AlCu
54
-0.295
1730.483
0.009
-190.592
446
Cu
54
Si
-0.830
1730.483
0.008
-190.592
447
Cu
54
P
-1.888
1730.483
0.009
-190.592
448
Cu
54
S
-0.945
1730.483
0.006
-190.592
449
Cu
54
Cl
-0.243
1730.483
0.015
-190.592
450
Cu
54
Ar
-0.025
1730.483
0.008
-190.592
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