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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 151-8 out of 8
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VASP file
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Dipole_val
ads_E
Time since creation (age)
atom_E
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
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
str_E
✕
distance
✕
Username
✕
Calculator
✕
slab_E
✕
151
Au
45
N
3h
-144.417
0.892
hecc
vasp
-138.685
152
Au
45
O
3h
-143.780
1.002
hecc
vasp
-138.685
153
Au
45
F
3h
-142.326
1.427
hecc
vasp
-138.685
154
Au
45
Ne
3h
-138.747
3.606
hecc
vasp
-138.685
155
Au
45
Na
3h
-141.145
2.335
hecc
vasp
-138.685
156
Au
45
Mg
3h
-140.578
1.904
hecc
vasp
-138.685
157
AlAu
45
3h
-142.336
1.707
hecc
vasp
-138.685
158
Au
45
Si
3h
-143.770
1.512
hecc
vasp
-138.685
159
Au
45
P
3h
-144.134
1.417
hecc
vasp
-138.685
160
Au
45
S
3h
-143.378
1.463
hecc
vasp
-138.685
161
Au
45
Cl
3h
-141.464
1.884
hecc
vasp
-138.685
162
Au
45
Ar
3h
-138.748
3.632
hecc
vasp
-138.685
163
Au
45
H
1b
-141.898
0.964
hecc
vasp
-138.685
164
Au
45
He
1b
-138.730
3.618
hecc
vasp
-138.685
165
Au
45
Li
1b
-141.601
1.915
hecc
vasp
-138.685
166
Au
45
Be
1b
-141.667
1.021
hecc
vasp
-138.685
167
Au
45
B
1b
-143.820
0.615
hecc
vasp
-138.685
168
Au
45
C
1b
-144.625
0.677
hecc
vasp
-138.685
169
Au
45
N
1b
-144.416
0.890
hecc
vasp
-138.685
170
Au
45
O
1b
-143.778
1.001
hecc
vasp
-138.685
171
Au
45
F
1b
-142.323
1.431
hecc
vasp
-138.685
172
Au
45
Ne
1b
-138.747
3.629
hecc
vasp
-138.685
173
Au
45
Na
1b
-141.123
2.311
hecc
vasp
-138.685
174
Au
45
Mg
1b
-140.532
1.757
hecc
vasp
-138.685
175
AlAu
45
1b
-142.335
1.702
hecc
vasp
-138.685
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