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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)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
slab_E
✕
Number of atoms
✕
576
Cu
54
Ar
4.003
-192.845
55
577
Cu
54
H
1.519
-192.845
55
578
Cu
54
He
3.707
-192.845
55
579
Cu
54
Li
2.080
-192.845
55
580
BeCu
54
1.533
-192.845
55
581
Cu
54
B
1.497
-192.845
55
582
Cu
54
C
1.476
-192.845
55
583
Cu
54
N
1.581
-192.845
55
584
Cu
54
O
1.643
-192.845
55
585
Cu
54
F
1.854
-192.845
55
586
Cu
54
Ne
3.559
-192.845
55
587
Cu
54
Na
2.403
-192.845
55
588
Cu
54
Mg
2.052
-192.845
55
589
AlCu
54
1.947
-192.845
55
590
Cu
54
Si
1.736
-192.845
55
591
Cu
54
P
1.610
-192.845
55
592
Cu
54
S
1.800
-192.845
55
593
Cu
54
Cl
2.184
-192.845
55
594
Cu
54
Ar
3.846
-192.845
55
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