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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Username
✕
Maximum stress
✕
str_E
✕
ads_site
✕
576
Cu
54
Ar
hecc
0.007
-192.880
1b
577
Cu
54
H
hecc
0.007
-195.885
0t
578
Cu
54
He
hecc
0.007
-192.846
0t
579
Cu
54
Li
hecc
0.008
-195.366
0t
580
BeCu
54
hecc
0.008
-194.841
0t
581
Cu
54
B
hecc
0.007
-196.257
0t
582
Cu
54
C
hecc
0.008
-197.311
0t
583
Cu
54
N
hecc
0.007
-197.708
0t
584
Cu
54
O
hecc
0.007
-197.707
0t
585
Cu
54
F
hecc
0.006
-197.040
0t
586
Cu
54
Ne
hecc
0.007
-192.865
0t
587
Cu
54
Na
hecc
0.008
-194.968
0t
588
Cu
54
Mg
hecc
0.008
-194.352
0t
589
AlCu
54
hecc
0.007
-195.938
0t
590
Cu
54
Si
hecc
0.008
-197.142
0t
591
Cu
54
P
hecc
0.008
-197.546
0t
592
Cu
54
S
hecc
0.008
-197.153
0t
593
Cu
54
Cl
hecc
0.006
-196.079
0t
594
Cu
54
Ar
hecc
0.007
-192.878
0t
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