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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 151-175 out of 594
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Dipole_val
ads_E
Time since creation (age)
ASE-calculator name (calculator)
distance
Maximum force (fmax)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
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200
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ID
✕
Formula
✕
ads_site
✕
atom_E
✕
Magnetic moment
✕
Energy
✕
Mass
✕
PBC
✕
Charge
✕
151
Au
45
N
3h
-3.124
-0.000
-144.417
8877.503
TTT
0.000
152
Au
45
O
3h
-1.533
-0.000
-143.780
8879.495
TTT
0.000
153
Au
45
F
3h
-0.424
0.000
-142.326
8882.494
TTT
0.000
154
Au
45
Ne
3h
-0.013
0.000
-138.747
8883.675
TTT
0.000
155
Au
45
Na
3h
-0.225
-0.000
-141.145
8886.485
TTT
0.000
156
Au
45
Mg
3h
-0.004
0.000
-140.578
8887.801
TTT
0.000
157
AlAu
45
3h
-0.295
0.000
-142.336
8890.477
TTT
0.000
158
Au
45
Si
3h
-0.830
0.000
-143.770
8891.581
TTT
0.000
159
Au
45
P
3h
-1.888
0.000
-144.134
8894.469
TTT
0.000
160
Au
45
S
3h
-0.945
-0.000
-143.378
8895.556
TTT
0.000
161
Au
45
Cl
3h
-0.243
0.000
-141.464
8898.946
TTT
0.000
162
Au
45
Ar
3h
-0.025
0.000
-138.748
8903.444
TTT
0.000
163
Au
45
H
1b
-1.120
0.000
-141.898
8864.504
TTT
0.000
164
Au
45
He
1b
0.002
-0.000
-138.730
8867.498
TTT
0.000
165
Au
45
Li
1b
-0.299
0.000
-141.601
8870.436
TTT
0.000
166
Au
45
Be
1b
-0.039
0.000
-141.667
8872.508
TTT
0.000
167
Au
45
B
1b
-0.349
0.000
-143.820
8874.306
TTT
0.000
168
Au
45
C
1b
-1.250
-0.000
-144.625
8875.507
TTT
0.000
169
Au
45
N
1b
-3.120
0.000
-144.416
8877.503
TTT
0.000
170
Au
45
O
1b
-1.530
-0.000
-143.778
8879.495
TTT
0.000
171
Au
45
F
1b
-0.424
0.000
-142.323
8882.494
TTT
0.000
172
Au
45
Ne
1b
-0.013
0.000
-138.747
8883.675
TTT
0.000
173
Au
45
Na
1b
-0.225
0.000
-141.123
8886.485
TTT
0.000
174
Au
45
Mg
1b
-0.004
-0.000
-140.532
8887.801
TTT
0.000
175
AlAu
45
1b
-0.295
0.000
-142.335
8890.477
TTT
0.000
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