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MATLAB-code
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 76-100 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
atom_E
✕
plane_index
✕
Magnetic moment
✕
Maximum stress
✕
Energy
✕
Au
72
Be
-0.039
110
0.000
0.013
-222.247
Au
72
B
-0.349
110
0.000
0.012
-224.037
Au
72
C
-1.248
110
0.000
0.011
-224.356
Au
72
N
-3.124
110
0.000
0.012
-223.581
Au
72
O
-1.533
110
-0.000
0.012
-223.229
Au
72
F
-0.424
110
0.000
0.012
-222.245
Au
72
Ne
-0.013
110
0.000
0.013
-218.548
Au
72
Na
-0.225
110
-0.000
0.014
-221.145
Au
72
Mg
-0.004
110
-0.000
0.013
-220.986
AlAu
72
-0.295
110
0.000
0.013
-222.861
Au
72
Si
-0.830
110
-0.000
0.013
-223.955
Au
72
P
-1.888
110
-0.000
0.012
-223.843
Au
72
S
-0.945
110
-0.000
0.012
-222.907
Au
72
Cl
-0.243
110
-0.000
0.012
-221.497
Au
72
Ar
-0.025
110
-0.000
0.013
-218.552
Au
72
H
-1.117
110
0.000
0.013
-221.957
Au
72
He
0.002
110
0.000
0.013
-218.530
Au
72
Li
-0.299
110
-0.000
0.014
-221.258
Au
72
Be
-0.039
110
-0.000
0.012
-221.998
Au
72
B
-0.349
110
-0.000
0.012
-224.163
Au
72
C
-1.248
110
-0.000
0.012
-224.114
Au
72
N
-3.124
110
0.000
0.013
-223.914
Au
72
O
-1.533
110
-0.000
0.013
-223.523
Au
72
F
-0.424
110
-0.000
0.013
-222.402
Au
72
Ne
-0.013
110
-0.000
0.013
-218.547
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