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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 26-31 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
✕
Au
54
O
-1.533
1.207
-169.953
Au
54
F
-0.424
1.450
-168.878
Au
54
Ne
-0.013
3.533
-165.084
Au
54
Na
-0.225
2.311
-167.438
Au
54
Mg
-0.004
1.912
-166.817
AlAu
54
-0.295
1.789
-168.662
Au
54
Si
-0.830
1.628
-169.936
Au
54
P
-1.888
1.558
-170.059
Au
54
S
-0.945
1.610
-169.436
Au
54
Cl
-0.243
1.850
-168.055
Au
54
Ar
-0.025
3.651
-165.093
Au
54
H
-1.117
1.595
-168.134
Au
54
He
0.002
3.705
-165.067
Au
54
Li
-0.299
2.190
-167.627
Au
54
Be
-0.039
2.075
-166.735
Au
54
B
-0.349
1.936
-168.412
Au
54
C
-1.248
1.843
-169.007
Au
54
N
-3.124
1.846
-168.955
Au
54
O
-1.533
1.899
-168.874
Au
54
F
-0.424
2.054
-168.510
Au
54
Ne
-0.013
3.612
-165.081
Au
54
Na
-0.225
2.484
-167.240
Au
54
Mg
-0.004
2.361
-166.341
AlAu
54
-0.295
2.346
-168.104
Au
54
Si
-0.830
2.049
-168.778
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