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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
ASE-calculator name (calculator)
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
✕
distance
✕
Age
✕
Cu
54
Ar
0.000
-0.025
-192.880
0.007
-192.880
4.003
15M
Cu
54
H
0.000
-1.117
-195.885
0.007
-195.885
1.519
15M
Cu
54
He
0.000
0.002
-192.846
0.007
-192.846
3.707
15M
Cu
54
Li
0.000
-0.299
-195.366
0.008
-195.366
2.080
15M
BeCu
54
0.000
-0.039
-194.841
0.008
-194.841
1.533
15M
Cu
54
B
0.000
-0.349
-196.257
0.007
-196.257
1.497
15M
Cu
54
C
0.000
-1.248
-197.311
0.008
-197.311
1.476
15M
Cu
54
N
0.000
-3.124
-197.708
0.007
-197.708
1.581
15M
Cu
54
O
0.000
-1.533
-197.707
0.007
-197.707
1.643
15M
Cu
54
F
0.000
-0.424
-197.040
0.006
-197.040
1.854
15M
Cu
54
Ne
0.000
-0.013
-192.865
0.007
-192.865
3.559
15M
Cu
54
Na
0.000
-0.225
-194.968
0.008
-194.968
2.403
15M
Cu
54
Mg
0.000
-0.004
-194.352
0.008
-194.352
2.052
15M
AlCu
54
0.000
-0.295
-195.938
0.007
-195.938
1.947
15M
Cu
54
Si
0.000
-0.830
-197.142
0.008
-197.142
1.736
15M
Cu
54
P
0.000
-1.888
-197.546
0.008
-197.546
1.610
15M
Cu
54
S
0.000
-0.945
-197.153
0.008
-197.153
1.800
15M
Cu
54
Cl
0.000
-0.243
-196.079
0.006
-196.079
2.184
15M
Cu
54
Ar
0.000
-0.025
-192.878
0.007
-192.878
3.846
15M
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