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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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last_column file
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ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
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
Volume of unit cell (volume)
Rows: 25
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25
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200
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ID
✕
Formula
✕
Username
✕
Dipole_val
✕
slab_E
✕
ads_E
✕
Magnetic moment
✕
Charge
✕
576
Cu
54
Ar
hecc
-0.041
-192.845
-0.009
-0.000
0.000
577
Cu
54
H
hecc
0.281
-192.845
-1.923
-0.000
0.000
578
Cu
54
He
hecc
-0.019
-192.845
-0.003
0.000
0.000
579
Cu
54
Li
hecc
-3.579
-192.845
-2.222
-0.000
0.000
580
BeCu
54
hecc
-0.919
-192.845
-1.956
0.000
0.000
581
Cu
54
B
hecc
0.323
-192.845
-3.063
0.000
0.000
582
Cu
54
C
hecc
0.960
-192.845
-3.219
-0.000
0.000
583
Cu
54
N
hecc
1.474
-192.845
-1.739
0.005
0.000
584
Cu
54
O
hecc
1.815
-192.845
-3.329
0.000
0.000
585
Cu
54
F
hecc
1.950
-192.845
-3.771
0.000
0.000
586
Cu
54
Ne
hecc
-0.016
-192.845
-0.007
-0.000
0.000
587
Cu
54
Na
hecc
-4.587
-192.845
-1.898
0.000
0.000
588
Cu
54
Mg
hecc
-2.541
-192.845
-1.504
0.000
0.000
589
AlCu
54
hecc
-0.969
-192.845
-2.799
-0.000
0.000
590
Cu
54
Si
hecc
0.022
-192.845
-3.467
-0.000
0.000
591
Cu
54
P
hecc
0.571
-192.845
-2.813
-0.000
0.000
592
Cu
54
S
hecc
1.109
-192.845
-3.363
-0.000
0.000
593
Cu
54
Cl
hecc
1.499
-192.845
-2.991
-0.000
0.000
594
Cu
54
Ar
hecc
-0.070
-192.845
-0.007
-0.000
0.000
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