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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 576-594 out of 594
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
distance
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
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200
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ID
✕
Formula
✕
Charge
✕
Dipole_val
✕
atom_E
✕
576
Cu
54
Ar
0.000
-0.041
-0.025
577
Cu
54
H
0.000
0.281
-1.117
578
Cu
54
He
0.000
-0.019
0.002
579
Cu
54
Li
0.000
-3.579
-0.299
580
BeCu
54
0.000
-0.919
-0.039
581
Cu
54
B
0.000
0.323
-0.349
582
Cu
54
C
0.000
0.960
-1.248
583
Cu
54
N
0.000
1.474
-3.124
584
Cu
54
O
0.000
1.815
-1.533
585
Cu
54
F
0.000
1.950
-0.424
586
Cu
54
Ne
0.000
-0.016
-0.013
587
Cu
54
Na
0.000
-4.587
-0.225
588
Cu
54
Mg
0.000
-2.541
-0.004
589
AlCu
54
0.000
-0.969
-0.295
590
Cu
54
Si
0.000
0.022
-0.830
591
Cu
54
P
0.000
0.571
-1.888
592
Cu
54
S
0.000
1.109
-0.945
593
Cu
54
Cl
0.000
1.499
-0.243
594
Cu
54
Ar
0.000
-0.070
-0.025
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