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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 426-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Charge
✕
distance
✕
426
Cu
54
Mg
hecc
0.000
-2.159
427
AlCu
54
hecc
0.000
-2.068
428
Cu
54
Si
hecc
0.000
-1.681
429
Cu
54
P
hecc
0.000
-1.507
430
Cu
54
S
hecc
0.000
-1.779
431
Cu
54
Cl
hecc
0.000
-2.170
432
Cu
54
Ar
hecc
0.000
-3.910
433
Cu
54
H
hecc
0.000
1.048
434
Cu
54
He
hecc
0.000
3.661
435
Cu
54
Li
hecc
0.000
1.985
436
BeCu
54
hecc
0.000
1.501
437
Cu
54
B
hecc
0.000
1.224
438
Cu
54
C
hecc
0.000
1.116
439
Cu
54
N
hecc
0.000
1.111
440
Cu
54
O
hecc
0.000
1.196
441
Cu
54
F
hecc
0.000
1.450
442
Cu
54
Ne
hecc
0.000
3.509
443
Cu
54
Na
hecc
0.000
2.331
444
Cu
54
Mg
hecc
0.000
2.055
445
AlCu
54
hecc
0.000
1.926
446
Cu
54
Si
hecc
0.000
1.641
447
Cu
54
P
hecc
0.000
1.555
448
Cu
54
S
hecc
0.000
1.646
449
Cu
54
Cl
hecc
0.000
1.855
450
Cu
54
Ar
hecc
0.000
3.855
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