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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 151-175 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
Total energy (energy)
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
✕
atom_E
✕
151
Au
45
N
-3.124
152
Au
45
O
-1.533
153
Au
45
F
-0.424
154
Au
45
Ne
-0.013
155
Au
45
Na
-0.225
156
Au
45
Mg
-0.004
157
AlAu
45
-0.295
158
Au
45
Si
-0.830
159
Au
45
P
-1.888
160
Au
45
S
-0.945
161
Au
45
Cl
-0.243
162
Au
45
Ar
-0.025
163
Au
45
H
-1.120
164
Au
45
He
0.002
165
Au
45
Li
-0.299
166
Au
45
Be
-0.039
167
Au
45
B
-0.349
168
Au
45
C
-1.250
169
Au
45
N
-3.120
170
Au
45
O
-1.530
171
Au
45
F
-0.424
172
Au
45
Ne
-0.013
173
Au
45
Na
-0.225
174
Au
45
Mg
-0.004
175
AlAu
45
-0.295
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