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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
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
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100
200
↓
ID
✕
Formula
✕
Mass
✕
ads_site
✕
151
Au
45
N
8877.503
3h
152
Au
45
O
8879.495
3h
153
Au
45
F
8882.494
3h
154
Au
45
Ne
8883.675
3h
155
Au
45
Na
8886.485
3h
156
Au
45
Mg
8887.801
3h
157
AlAu
45
8890.477
3h
158
Au
45
Si
8891.581
3h
159
Au
45
P
8894.469
3h
160
Au
45
S
8895.556
3h
161
Au
45
Cl
8898.946
3h
162
Au
45
Ar
8903.444
3h
163
Au
45
H
8864.504
1b
164
Au
45
He
8867.498
1b
165
Au
45
Li
8870.436
1b
166
Au
45
Be
8872.508
1b
167
Au
45
B
8874.306
1b
168
Au
45
C
8875.507
1b
169
Au
45
N
8877.503
1b
170
Au
45
O
8879.495
1b
171
Au
45
F
8882.494
1b
172
Au
45
Ne
8883.675
1b
173
Au
45
Na
8886.485
1b
174
Au
45
Mg
8887.801
1b
175
AlAu
45
8890.477
1b
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