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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 126-150 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
slab_E
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
✕
126
Au
72
Ar
3649.858
-0.025
73
13M
3.566
0.013
-0.163
0.010
-218.555
127
Au
45
H
2322.637
-1.120
46
13M
0.774
0.014
-0.104
0.009
-141.912
128
Au
45
He
2322.637
0.002
46
13M
3.648
0.015
-0.016
0.009
-138.731
129
Au
45
Li
2322.637
-0.299
46
13M
1.967
0.015
-3.630
0.007
-141.636
130
Au
45
Be
2322.637
-0.039
46
13M
1.201
0.013
-1.015
0.007
-141.723
131
Au
45
B
2322.637
-0.349
46
13M
0.511
0.011
-0.111
0.009
-143.780
132
Au
45
C
2322.637
-1.250
46
13M
0.514
0.011
-0.020
0.009
-144.527
133
Au
45
N
2322.637
-3.120
46
13M
0.856
0.012
0.338
0.006
-144.187
134
Au
45
O
2322.637
-1.530
46
13M
1.014
0.012
0.650
0.010
-143.540
135
Au
45
F
2322.637
-0.424
46
13M
1.554
0.013
1.205
0.010
-142.249
136
Au
45
Ne
2322.637
-0.013
46
13M
3.625
0.015
-0.009
0.009
-138.747
137
Au
45
Na
2322.637
-0.225
46
13M
2.334
0.015
-5.167
0.009
-141.146
138
Au
45
Mg
2322.637
-0.004
46
13M
1.893
0.013
-3.300
0.004
-140.579
139
AlAu
45
2322.637
-0.295
46
13M
1.708
0.013
-1.354
0.010
-142.301
140
Au
45
Si
2322.637
-0.830
46
13M
1.527
0.013
-0.515
0.007
-143.667
141
Au
45
P
2322.637
-1.890
46
13M
1.446
0.012
-0.046
0.011
-143.967
142
Au
45
S
2322.637
-0.945
46
13M
1.516
0.012
0.293
0.008
-143.196
143
Au
45
Cl
2322.637
-0.243
46
13M
1.975
0.013
0.783
0.006
-141.422
144
Au
45
Ar
2322.637
-0.025
46
13M
3.751
0.015
-0.073
0.009
-138.753
145
Au
45
H
2322.637
-1.117
46
13M
0.710
0.014
-0.109
0.005
-141.936
146
Au
45
He
2322.637
0.002
46
13M
3.620
0.015
-0.017
0.010
-138.730
147
Au
45
Li
2322.637
-0.299
46
13M
1.971
0.015
-3.625
0.008
-141.640
148
Au
45
Be
2322.637
-0.039
46
13M
1.202
0.013
-1.007
0.007
-141.741
149
Au
45
B
2322.637
-0.349
46
13M
0.625
0.011
-0.087
0.005
-143.821
150
Au
45
C
2322.637
-1.248
46
13M
0.681
0.011
0.084
0.007
-144.626
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