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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 101-125 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Uniqe row ID (id)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum force
✕
Magnetic moment
✕
ads_E
✕
str_E
✕
Au
72
Na
0.009
-0.000
-2.072
-220.823
Au
72
Mg
0.008
0.000
-1.742
-220.273
AlAu
72
0.007
-0.000
-3.248
-222.069
Au
72
Si
0.006
-0.000
-3.917
-223.274
Au
72
P
0.009
-0.003
-3.043
-223.458
Au
72
S
0.007
-0.000
-3.556
-223.028
Au
72
Cl
0.009
-0.000
-2.909
-221.679
Au
72
Ar
0.007
-0.000
0.002
-218.551
Au
72
H
0.006
0.000
-2.132
-221.776
Au
72
He
0.008
0.000
-0.005
-218.530
Au
72
Li
0.008
-0.000
-2.185
-221.011
Au
72
Be
0.006
-0.004
-1.673
-220.240
Au
72
B
0.005
0.000
-3.045
-221.920
Au
72
C
0.006
0.001
-2.830
-222.605
Au
72
N
0.008
0.000
-0.972
-222.623
Au
72
O
0.008
-0.000
-2.543
-222.603
Au
72
F
0.007
0.000
-3.298
-222.249
Au
72
Ne
0.009
-0.000
-0.007
-218.546
Au
72
Na
0.009
-0.000
-1.897
-220.649
Au
72
Mg
0.009
0.000
-1.261
-219.792
AlAu
72
0.010
0.000
-2.655
-221.476
Au
72
Si
0.006
-0.000
-2.818
-222.175
Au
72
P
0.034
0.000
-1.704
-222.119
Au
72
S
0.010
-0.000
-2.475
-221.946
Au
72
Cl
0.006
-0.000
-2.669
-221.439
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