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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 517
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
distance
✕
Dipole_val
✕
151
Au
45
N
0.892
0.382
152
Au
45
O
1.002
0.617
153
Au
45
F
1.427
0.954
154
Au
45
Ne
3.606
-0.010
155
Au
45
Na
2.335
-5.173
156
Au
45
Mg
1.904
-3.297
157
AlAu
45
1.707
-1.309
158
Au
45
Si
1.512
-0.472
159
Au
45
P
1.417
-0.036
160
Au
45
S
1.463
0.254
161
Au
45
Cl
1.884
0.554
162
Au
45
Ar
3.632
-0.097
163
Au
45
H
0.964
-0.072
164
Au
45
He
3.618
-0.019
165
Au
45
Li
1.915
-3.620
166
Au
45
Be
1.021
-0.945
167
Au
45
B
0.615
-0.086
168
Au
45
C
0.677
0.082
169
Au
45
N
0.890
0.380
170
Au
45
O
1.001
0.619
171
Au
45
F
1.431
0.960
172
Au
45
Ne
3.629
-0.009
173
Au
45
Na
2.311
-5.185
174
Au
45
Mg
1.757
-3.233
175
AlAu
45
1.702
-1.311
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