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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 151-175 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
Energy
✕
151
Au
45
N
-144.417
152
Au
45
O
-143.780
153
Au
45
F
-142.326
154
Au
45
Ne
-138.747
155
Au
45
Na
-141.145
156
Au
45
Mg
-140.578
157
AlAu
45
-142.336
158
Au
45
Si
-143.770
159
Au
45
P
-144.134
160
Au
45
S
-143.378
161
Au
45
Cl
-141.464
162
Au
45
Ar
-138.748
163
Au
45
H
-141.898
164
Au
45
He
-138.730
165
Au
45
Li
-141.601
166
Au
45
Be
-141.667
167
Au
45
B
-143.820
168
Au
45
C
-144.625
169
Au
45
N
-144.416
170
Au
45
O
-143.778
171
Au
45
F
-142.323
172
Au
45
Ne
-138.747
173
Au
45
Na
-141.123
174
Au
45
Mg
-140.532
175
AlAu
45
-142.335
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