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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 176-18 out of 18
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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)
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
✕
Mass
✕
176
Au
45
Si
8891.581
177
Au
45
P
8894.469
178
Au
45
S
8895.556
179
Au
45
Cl
8898.946
180
Au
45
Ar
8903.444
181
Au
45
H
8864.504
182
Au
45
He
8867.498
183
Au
45
Li
8870.436
184
Au
45
Be
8872.508
185
Au
45
B
8874.306
186
Au
45
C
8875.507
187
Au
45
N
8877.503
188
Au
45
O
8879.495
189
Au
45
F
8882.494
190
Au
45
Ne
8883.675
191
Au
45
Na
8886.485
192
Au
45
Mg
8887.801
193
AlAu
45
8890.477
194
Au
45
Si
8891.581
195
Au
45
P
8894.469
196
Au
45
S
8895.556
197
Au
45
Cl
8898.946
198
Au
45
Ar
8903.444
199
Ag
54
H
5825.891
200
Ag
54
He
5828.885
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