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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 251-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
251
Ag
54
Cl
-141.970
252
Ag
54
Ar
-138.984
253
Ag
72
H
-186.466
254
Ag
72
He
-183.623
255
Ag
72
Li
-186.188
256
Ag
72
Be
-186.382
257
Ag
72
B
-187.999
258
Ag
72
C
-188.814
259
Ag
72
N
-189.096
260
Ag
72
O
-189.047
261
Ag
72
F
-187.939
262
Ag
72
Ne
-183.645
263
Ag
72
Na
-185.711
264
Ag
72
Mg
-185.413
265
Ag
72
Al
-187.196
266
Ag
72
Si
-188.490
267
Ag
72
P
-188.984
268
Ag
72
S
-188.596
269
Ag
72
Cl
-187.005
270
Ag
72
Ar
-183.658
271
Ag
72
H
-186.689
272
Ag
72
He
-183.627
273
Ag
72
Li
-186.081
274
Ag
72
Be
-186.237
275
Ag
72
B
-187.895
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