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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 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
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Username
✕
Mass
✕
Calculator
✕
slab_E
✕
176
Au
45
Si
hecc
8891.581
vasp
-138.685
177
Au
45
P
hecc
8894.469
vasp
-138.685
178
Au
45
S
hecc
8895.556
vasp
-138.685
179
Au
45
Cl
hecc
8898.946
vasp
-138.685
180
Au
45
Ar
hecc
8903.444
vasp
-138.685
181
Au
45
H
hecc
8864.504
vasp
-138.685
182
Au
45
He
hecc
8867.498
vasp
-138.685
183
Au
45
Li
hecc
8870.436
vasp
-138.685
184
Au
45
Be
hecc
8872.508
vasp
-138.685
185
Au
45
B
hecc
8874.306
vasp
-138.685
186
Au
45
C
hecc
8875.507
vasp
-138.685
187
Au
45
N
hecc
8877.503
vasp
-138.685
188
Au
45
O
hecc
8879.495
vasp
-138.685
189
Au
45
F
hecc
8882.494
vasp
-138.685
190
Au
45
Ne
hecc
8883.675
vasp
-138.685
191
Au
45
Na
hecc
8886.485
vasp
-138.685
192
Au
45
Mg
hecc
8887.801
vasp
-138.685
193
AlAu
45
hecc
8890.477
vasp
-138.685
194
Au
45
Si
hecc
8891.581
vasp
-138.685
195
Au
45
P
hecc
8894.469
vasp
-138.685
196
Au
45
S
hecc
8895.556
vasp
-138.685
197
Au
45
Cl
hecc
8898.946
vasp
-138.685
198
Au
45
Ar
hecc
8903.444
vasp
-138.685
199
Ag
54
H
hecc
5825.891
vasp
-138.956
200
Ag
54
He
hecc
5828.885
vasp
-138.956
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