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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)
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
✕
Mass
✕
176
Au
45
Si
-0.472
1.508
1b
-0.830
8891.581
177
Au
45
P
-0.038
1.416
1b
-1.890
8894.469
178
Au
45
S
0.251
1.463
1b
-0.945
8895.556
179
Au
45
Cl
0.557
1.883
1b
-0.243
8898.946
180
Au
45
Ar
-0.084
3.705
1b
-0.025
8903.444
181
Au
45
H
0.000
1.599
0t
-1.117
8864.504
182
Au
45
He
-0.020
3.653
0t
0.002
8867.498
183
Au
45
Li
-4.589
2.153
0t
-0.299
8870.436
184
Au
45
Be
-1.616
2.000
0t
-0.039
8872.508
185
Au
45
B
-0.077
1.953
0t
-0.349
8874.306
186
Au
45
C
0.556
1.857
0t
-1.248
8875.507
187
Au
45
N
1.369
1.862
0t
-3.124
8877.503
188
Au
45
O
2.145
1.917
0t
-1.533
8879.495
189
Au
45
F
2.358
2.067
0t
-0.424
8882.494
190
Au
45
Ne
-0.014
3.687
0t
-0.013
8883.675
191
Au
45
Na
-5.688
2.444
0t
-0.225
8886.485
192
Au
45
Mg
-3.278
2.244
0t
-0.004
8887.801
193
AlAu
45
-1.925
2.365
0t
-0.295
8890.477
194
Au
45
Si
-1.123
2.020
0t
-0.830
8891.581
195
Au
45
P
-0.007
2.051
0t
-1.888
8894.469
196
Au
45
S
1.375
2.248
0t
-0.945
8895.556
197
Au
45
Cl
1.942
2.371
0t
-0.243
8898.946
198
Au
45
Ar
-0.093
3.749
0t
-0.025
8903.444
199
Ag
54
H
-0.074
0.464
2f
-1.117
5825.891
200
Ag
54
He
-0.020
3.629
2f
0.002
5828.885
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