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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 526-550 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
10
25
50
100
200
Formula
✕
Number of atoms
✕
atom_E
✕
BeCu
54
55
-0.039
Cu
54
B
55
-0.349
Cu
54
C
55
-1.250
Cu
54
N
55
-3.120
Cu
54
O
55
-1.530
Cu
54
F
55
-0.424
Cu
54
Ne
55
-0.013
Cu
54
Na
55
-0.225
Cu
54
Mg
55
-0.004
AlCu
54
55
-0.295
Cu
54
Si
55
-0.830
Cu
54
P
55
-1.890
Cu
54
S
55
-0.945
Cu
54
Cl
55
-0.243
Cu
54
Ar
55
-0.025
Cu
54
H
55
-1.117
Cu
54
He
55
0.002
Cu
54
Li
55
-0.299
BeCu
54
55
-0.039
Cu
54
B
55
-0.349
Cu
54
C
55
-1.248
Cu
54
N
55
-3.124
Cu
54
O
55
-1.533
Cu
54
F
55
-0.424
Cu
54
Ne
55
-0.013
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