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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 501-31 out of 31
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
atom_E
✕
distance
✕
Energy
✕
Cu
72
P
-1.888
0.877
-258.140
Cu
72
S
-0.945
0.983
-257.602
Cu
72
Cl
-0.243
1.583
-255.817
Cu
72
Ar
-0.025
3.561
-252.163
Cu
72
H
-1.117
1.515
-255.116
Cu
72
He
0.002
3.582
-252.122
Cu
72
Li
-0.299
2.095
-254.178
BeCu
72
-0.039
1.719
-253.474
Cu
72
B
-0.349
1.699
-255.137
Cu
72
C
-1.248
1.526
-256.266
Cu
72
N
-3.124
1.504
-256.842
Cu
72
O
-1.533
1.636
-257.085
Cu
72
F
-0.424
1.828
-256.591
Cu
72
Ne
-0.013
3.441
-252.138
Cu
72
Na
-0.225
2.422
-253.859
Cu
72
Mg
-0.004
2.196
-253.063
AlCu
72
-0.295
2.110
-254.732
Cu
72
Si
-0.830
1.718
-255.804
Cu
72
P
-1.888
1.495
-256.307
Cu
72
S
-0.945
1.748
-256.293
Cu
72
Cl
-0.243
2.147
-255.574
Cu
72
Ar
-0.025
3.547
-252.148
Cu
54
H
-1.120
0.915
-196.524
Cu
54
He
0.002
3.701
-192.846
Cu
54
Li
-0.299
2.029
-195.478
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