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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 576-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
slab_E
✕
str_E
✕
Magnetic moment
✕
Number of atoms
✕
Formula
✕
576
-192.845
-192.880
-0.000
55
Cu
54
Ar
577
-192.845
-195.885
-0.000
55
Cu
54
H
578
-192.845
-192.846
0.000
55
Cu
54
He
579
-192.845
-195.366
-0.000
55
Cu
54
Li
580
-192.845
-194.841
0.000
55
BeCu
54
581
-192.845
-196.257
0.000
55
Cu
54
B
582
-192.845
-197.311
-0.000
55
Cu
54
C
583
-192.845
-197.708
0.005
55
Cu
54
N
584
-192.845
-197.707
0.000
55
Cu
54
O
585
-192.845
-197.040
0.000
55
Cu
54
F
586
-192.845
-192.865
-0.000
55
Cu
54
Ne
587
-192.845
-194.968
0.000
55
Cu
54
Na
588
-192.845
-194.352
0.000
55
Cu
54
Mg
589
-192.845
-195.938
-0.000
55
AlCu
54
590
-192.845
-197.142
-0.000
55
Cu
54
Si
591
-192.845
-197.546
-0.000
55
Cu
54
P
592
-192.845
-197.153
-0.000
55
Cu
54
S
593
-192.845
-196.079
-0.000
55
Cu
54
Cl
594
-192.845
-192.878
-0.000
55
Cu
54
Ar
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