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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 576-594 out of 594
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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)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
Mass
✕
Cu
54
Ar
-192.880
3471.432
Cu
54
H
-195.885
3432.492
Cu
54
He
-192.846
3435.487
Cu
54
Li
-195.366
3438.424
BeCu
54
-194.841
3440.496
Cu
54
B
-196.257
3442.294
Cu
54
C
-197.311
3443.495
Cu
54
N
-197.708
3445.491
Cu
54
O
-197.707
3447.483
Cu
54
F
-197.040
3450.482
Cu
54
Ne
-192.865
3451.664
Cu
54
Na
-194.968
3454.474
Cu
54
Mg
-194.352
3455.789
AlCu
54
-195.938
3458.466
Cu
54
Si
-197.142
3459.569
Cu
54
P
-197.546
3462.458
Cu
54
S
-197.153
3463.544
Cu
54
Cl
-196.079
3466.934
Cu
54
Ar
-192.878
3471.432
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