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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 576-414 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)
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)
Rows: 25
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25
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200
↓
ID
✕
Formula
✕
atom_E
✕
Dipole_val
✕
distance
✕
Volume
✕
Maximum force
✕
576
Cu
54
Ar
-0.025
-0.041
4.003
1730.483
0.012
577
Cu
54
H
-1.117
0.281
1.519
1730.483
0.006
578
Cu
54
He
0.002
-0.019
3.707
1730.483
0.009
579
Cu
54
Li
-0.299
-3.579
2.080
1730.483
0.008
580
BeCu
54
-0.039
-0.919
1.533
1730.483
0.008
581
Cu
54
B
-0.349
0.323
1.497
1730.483
0.011
582
Cu
54
C
-1.248
0.960
1.476
1730.483
0.009
583
Cu
54
N
-3.124
1.474
1.581
1730.483
0.479
584
Cu
54
O
-1.533
1.815
1.643
1730.483
0.007
585
Cu
54
F
-0.424
1.950
1.854
1730.483
0.010
586
Cu
54
Ne
-0.013
-0.016
3.559
1730.483
0.009
587
Cu
54
Na
-0.225
-4.587
2.403
1730.483
0.009
588
Cu
54
Mg
-0.004
-2.541
2.052
1730.483
0.008
589
AlCu
54
-0.295
-0.969
1.947
1730.483
0.007
590
Cu
54
Si
-0.830
0.022
1.736
1730.483
0.008
591
Cu
54
P
-1.888
0.571
1.610
1730.483
0.008
592
Cu
54
S
-0.945
1.109
1.800
1730.483
0.009
593
Cu
54
Cl
-0.243
1.499
2.184
1730.483
0.008
594
Cu
54
Ar
-0.025
-0.070
3.846
1730.483
0.010
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