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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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ads_E
Time since creation (age)
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
✕
Dipole_val
✕
distance
✕
ads_site
✕
atom_E
✕
176
Au
45
Si
-0.472
1.508
1b
-0.830
177
Au
45
P
-0.038
1.416
1b
-1.890
178
Au
45
S
0.251
1.463
1b
-0.945
179
Au
45
Cl
0.557
1.883
1b
-0.243
180
Au
45
Ar
-0.084
3.705
1b
-0.025
181
Au
45
H
0.000
1.599
0t
-1.117
182
Au
45
He
-0.020
3.653
0t
0.002
183
Au
45
Li
-4.589
2.153
0t
-0.299
184
Au
45
Be
-1.616
2.000
0t
-0.039
185
Au
45
B
-0.077
1.953
0t
-0.349
186
Au
45
C
0.556
1.857
0t
-1.248
187
Au
45
N
1.369
1.862
0t
-3.124
188
Au
45
O
2.145
1.917
0t
-1.533
189
Au
45
F
2.358
2.067
0t
-0.424
190
Au
45
Ne
-0.014
3.687
0t
-0.013
191
Au
45
Na
-5.688
2.444
0t
-0.225
192
Au
45
Mg
-3.278
2.244
0t
-0.004
193
AlAu
45
-1.925
2.365
0t
-0.295
194
Au
45
Si
-1.123
2.020
0t
-0.830
195
Au
45
P
-0.007
2.051
0t
-1.888
196
Au
45
S
1.375
2.248
0t
-0.945
197
Au
45
Cl
1.942
2.371
0t
-0.243
198
Au
45
Ar
-0.093
3.749
0t
-0.025
199
Ag
54
H
-0.074
0.464
2f
-1.117
200
Ag
54
He
-0.020
3.629
2f
0.002
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