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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 176-200 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Mass
✕
Calculator
✕
176
Au
45
Si
hecc
8891.581
vasp
177
Au
45
P
hecc
8894.469
vasp
178
Au
45
S
hecc
8895.556
vasp
179
Au
45
Cl
hecc
8898.946
vasp
180
Au
45
Ar
hecc
8903.444
vasp
181
Au
45
H
hecc
8864.504
vasp
182
Au
45
He
hecc
8867.498
vasp
183
Au
45
Li
hecc
8870.436
vasp
184
Au
45
Be
hecc
8872.508
vasp
185
Au
45
B
hecc
8874.306
vasp
186
Au
45
C
hecc
8875.507
vasp
187
Au
45
N
hecc
8877.503
vasp
188
Au
45
O
hecc
8879.495
vasp
189
Au
45
F
hecc
8882.494
vasp
190
Au
45
Ne
hecc
8883.675
vasp
191
Au
45
Na
hecc
8886.485
vasp
192
Au
45
Mg
hecc
8887.801
vasp
193
AlAu
45
hecc
8890.477
vasp
194
Au
45
Si
hecc
8891.581
vasp
195
Au
45
P
hecc
8894.469
vasp
196
Au
45
S
hecc
8895.556
vasp
197
Au
45
Cl
hecc
8898.946
vasp
198
Au
45
Ar
hecc
8903.444
vasp
199
Ag
54
H
hecc
5825.891
vasp
200
Ag
54
He
hecc
5828.885
vasp
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