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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 201-225 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Volume
✕
Age
✕
Maximum stress
✕
PBC
✕
Mass
✕
Energy
✕
201
Ag
54
Li
-0.299
2570.088
15M
0.005
TTT
5831.823
-141.268
202
Ag
54
Be
-0.039
2570.088
15M
0.004
TTT
5833.895
-141.600
203
Ag
54
B
-0.349
2570.088
15M
0.005
TTT
5835.693
-143.635
204
Ag
54
C
-1.248
2570.088
15M
0.005
TTT
5836.894
-144.528
205
Ag
54
N
-3.124
2570.088
15M
0.005
TTT
5838.890
-144.757
206
Ag
54
O
-1.533
2570.088
15M
0.006
TTT
5840.882
-144.641
207
Ag
54
F
-0.424
2570.088
15M
0.006
TTT
5843.881
-143.431
208
Ag
54
Ne
-0.013
2570.088
15M
0.006
TTT
5845.062
-138.975
209
Ag
54
Na
-0.225
2570.088
15M
0.005
TTT
5847.873
-140.794
210
Ag
54
Mg
-0.004
2570.088
15M
0.005
TTT
5849.188
-140.362
211
Ag
54
Al
-0.295
2570.088
15M
0.005
TTT
5851.864
-142.197
212
Ag
54
Si
-0.830
2570.088
15M
0.005
TTT
5852.968
-143.643
213
Ag
54
P
-1.888
2570.088
15M
0.005
TTT
5855.857
-144.265
214
Ag
54
S
-0.945
2570.088
15M
0.006
TTT
5856.943
-143.997
215
Ag
54
Cl
-0.243
2570.088
15M
0.005
TTT
5860.333
-142.422
216
Ag
54
Ar
-0.025
2570.088
15M
0.006
TTT
5864.831
-138.967
217
Ag
54
H
-1.117
2570.088
15M
0.006
TTT
5825.891
-142.027
218
Ag
54
He
0.002
2570.088
15M
0.006
TTT
5828.885
-138.957
219
Ag
54
Li
-0.299
2570.088
15M
0.005
TTT
5831.823
-141.018
220
Ag
54
Be
-0.039
2570.088
15M
0.006
TTT
5833.895
-140.588
221
Ag
54
B
-0.349
2570.088
15M
0.006
TTT
5835.693
-142.237
222
Ag
54
C
-1.248
2570.088
15M
0.006
TTT
5836.894
-143.250
223
Ag
54
N
-3.124
2570.088
15M
0.006
TTT
5838.890
-143.712
224
Ag
54
O
-1.533
2570.088
15M
0.006
TTT
5840.882
-143.909
225
Ag
54
F
-0.424
2570.088
15M
0.005
TTT
5843.881
-143.304
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