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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 301-325 out of 594
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ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Energy
✕
Age
✕
Maximum stress
✕
atom_E
✕
301
Ag
72
Al
-0.564
-186.167
15M
0.005
-0.295
302
Ag
72
Si
0.739
-187.205
15M
0.004
-0.830
303
Ag
72
P
1.822
-187.772
15M
0.004
-1.888
304
Ag
72
S
2.638
-187.928
15M
0.005
-0.945
305
Ag
72
Cl
2.310
-187.145
15M
0.005
-0.243
306
Ag
72
Ar
-0.101
-183.656
15M
0.005
-0.025
307
Ag
72
H
1.064
-186.368
15M
0.005
-1.117
308
Ag
72
He
-0.030
-183.632
15M
0.005
0.002
309
Ag
72
Li
-4.506
-185.437
15M
0.005
-0.299
310
Ag
72
Be
-0.563
-184.687
15M
0.005
-0.039
311
Ag
72
B
0.753
-186.083
15M
0.005
-0.349
312
Ag
72
C
1.741
-186.792
15M
0.005
-1.248
313
Ag
72
N
2.596
-187.242
15M
0.005
-3.124
314
Ag
72
O
3.334
-187.655
15M
0.005
-1.533
315
Ag
72
F
3.544
-187.652
15M
0.005
-0.424
316
Ag
72
Ne
-0.024
-183.652
15M
0.005
-0.013
317
Ag
72
Na
-5.297
-185.163
15M
0.005
-0.225
318
Ag
72
Mg
-2.114
-184.375
15M
0.005
-0.004
319
Ag
72
Al
-1.111
-185.865
15M
0.005
-0.295
320
Ag
72
Si
0.492
-186.574
15M
0.006
-0.830
321
Ag
72
P
2.057
-186.895
15M
0.006
-1.888
322
Ag
72
S
3.079
-187.092
15M
0.005
-0.945
323
Ag
72
Cl
3.496
-186.770
15M
0.005
-0.243
324
Ag
72
Ar
-0.103
-183.665
15M
0.005
-0.025
325
Ag
45
H
-0.013
-119.526
15M
0.005
-1.120
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