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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 176-8 out of 8
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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
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
176
Au
45
Si
2322.637
177
Au
45
P
2322.637
178
Au
45
S
2322.637
179
Au
45
Cl
2322.637
180
Au
45
Ar
2322.637
181
Au
45
H
2322.637
182
Au
45
He
2322.637
183
Au
45
Li
2322.637
184
Au
45
Be
2322.637
185
Au
45
B
2322.637
186
Au
45
C
2322.637
187
Au
45
N
2322.637
188
Au
45
O
2322.637
189
Au
45
F
2322.637
190
Au
45
Ne
2322.637
191
Au
45
Na
2322.637
192
Au
45
Mg
2322.637
193
AlAu
45
2322.637
194
Au
45
Si
2322.637
195
Au
45
P
2322.637
196
Au
45
S
2322.637
197
Au
45
Cl
2322.637
198
Au
45
Ar
2322.637
199
Ag
54
H
2570.088
200
Ag
54
He
2570.088
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