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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)
ASE-calculator name (calculator)
distance
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
atom_E
✕
str_E
✕
Maximum stress
✕
Energy
✕
Cu
54
Ar
0.000
-0.025
-192.880
0.007
-192.880
Cu
54
H
0.000
-1.117
-195.885
0.007
-195.885
Cu
54
He
0.000
0.002
-192.846
0.007
-192.846
Cu
54
Li
0.000
-0.299
-195.366
0.008
-195.366
BeCu
54
0.000
-0.039
-194.841
0.008
-194.841
Cu
54
B
0.000
-0.349
-196.257
0.007
-196.257
Cu
54
C
0.000
-1.248
-197.311
0.008
-197.311
Cu
54
N
0.000
-3.124
-197.708
0.007
-197.708
Cu
54
O
0.000
-1.533
-197.707
0.007
-197.707
Cu
54
F
0.000
-0.424
-197.040
0.006
-197.040
Cu
54
Ne
0.000
-0.013
-192.865
0.007
-192.865
Cu
54
Na
0.000
-0.225
-194.968
0.008
-194.968
Cu
54
Mg
0.000
-0.004
-194.352
0.008
-194.352
AlCu
54
0.000
-0.295
-195.938
0.007
-195.938
Cu
54
Si
0.000
-0.830
-197.142
0.008
-197.142
Cu
54
P
0.000
-1.888
-197.546
0.008
-197.546
Cu
54
S
0.000
-0.945
-197.153
0.008
-197.153
Cu
54
Cl
0.000
-0.243
-196.079
0.006
-196.079
Cu
54
Ar
0.000
-0.025
-192.878
0.007
-192.878
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