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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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ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
atom_E
✕
Number of atoms
✕
Age
✕
distance
✕
Maximum stress
✕
Dipole_val
✕
Maximum force
✕
Energy
✕
slab_E
✕
151
Au
45
N
2322.637
-3.124
46
13M
0.892
0.012
0.382
0.008
-144.417
-138.685
152
Au
45
O
2322.637
-1.533
46
13M
1.002
0.011
0.617
0.005
-143.780
-138.685
153
Au
45
F
2322.637
-0.424
46
13M
1.427
0.012
0.954
0.009
-142.326
-138.685
154
Au
45
Ne
2322.637
-0.013
46
13M
3.606
0.015
-0.010
0.009
-138.747
-138.685
155
Au
45
Na
2322.637
-0.225
46
13M
2.335
0.015
-5.173
0.004
-141.145
-138.685
156
Au
45
Mg
2322.637
-0.004
46
13M
1.904
0.014
-3.297
0.007
-140.578
-138.685
157
AlAu
45
2322.637
-0.295
46
13M
1.707
0.013
-1.309
0.007
-142.336
-138.685
158
Au
45
Si
2322.637
-0.830
46
13M
1.512
0.013
-0.472
0.005
-143.770
-138.685
159
Au
45
P
2322.637
-1.888
46
13M
1.417
0.012
-0.036
0.009
-144.134
-138.685
160
Au
45
S
2322.637
-0.945
46
13M
1.463
0.011
0.254
0.009
-143.378
-138.685
161
Au
45
Cl
2322.637
-0.243
46
13M
1.884
0.012
0.554
0.006
-141.464
-138.685
162
Au
45
Ar
2322.637
-0.025
46
13M
3.632
0.015
-0.097
0.006
-138.748
-138.685
163
Au
45
H
2322.637
-1.120
46
13M
0.964
0.014
-0.072
0.010
-141.898
-138.685
164
Au
45
He
2322.637
0.002
46
13M
3.618
0.015
-0.019
0.010
-138.730
-138.685
165
Au
45
Li
2322.637
-0.299
46
13M
1.915
0.015
-3.620
0.009
-141.601
-138.685
166
Au
45
Be
2322.637
-0.039
46
13M
1.021
0.014
-0.945
0.010
-141.667
-138.685
167
Au
45
B
2322.637
-0.349
46
13M
0.615
0.011
-0.086
0.008
-143.820
-138.685
168
Au
45
C
2322.637
-1.250
46
13M
0.677
0.012
0.082
0.008
-144.625
-138.685
169
Au
45
N
2322.637
-3.120
46
13M
0.890
0.012
0.380
0.009
-144.416
-138.685
170
Au
45
O
2322.637
-1.530
46
13M
1.001
0.011
0.619
0.007
-143.778
-138.685
171
Au
45
F
2322.637
-0.424
46
13M
1.431
0.012
0.960
0.009
-142.323
-138.685
172
Au
45
Ne
2322.637
-0.013
46
13M
3.629
0.015
-0.009
0.008
-138.747
-138.685
173
Au
45
Na
2322.637
-0.225
46
13M
2.311
0.015
-5.185
0.007
-141.123
-138.685
174
Au
45
Mg
2322.637
-0.004
46
13M
1.757
0.014
-3.233
0.007
-140.532
-138.685
175
AlAu
45
2322.637
-0.295
46
13M
1.702
0.013
-1.311
0.010
-142.335
-138.685
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