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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 101-125 out of 594
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Dipole_val
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
✕
atom_E
✕
slab_E
✕
str_E
✕
Username
✕
ads_E
✕
101
Au
72
Na
-0.225
-218.527
-220.823
hecc
-2.072
102
Au
72
Mg
-0.004
-218.527
-220.273
hecc
-1.742
103
AlAu
72
-0.295
-218.527
-222.069
hecc
-3.248
104
Au
72
Si
-0.830
-218.527
-223.274
hecc
-3.917
105
Au
72
P
-1.888
-218.527
-223.458
hecc
-3.043
106
Au
72
S
-0.945
-218.527
-223.028
hecc
-3.556
107
Au
72
Cl
-0.243
-218.527
-221.679
hecc
-2.909
108
Au
72
Ar
-0.025
-218.527
-218.551
hecc
0.002
109
Au
72
H
-1.117
-218.527
-221.776
hecc
-2.132
110
Au
72
He
0.002
-218.527
-218.530
hecc
-0.005
111
Au
72
Li
-0.299
-218.527
-221.011
hecc
-2.185
112
Au
72
Be
-0.039
-218.527
-220.240
hecc
-1.673
113
Au
72
B
-0.349
-218.527
-221.920
hecc
-3.045
114
Au
72
C
-1.248
-218.527
-222.605
hecc
-2.830
115
Au
72
N
-3.124
-218.527
-222.623
hecc
-0.972
116
Au
72
O
-1.533
-218.527
-222.603
hecc
-2.543
117
Au
72
F
-0.424
-218.527
-222.249
hecc
-3.298
118
Au
72
Ne
-0.013
-218.527
-218.546
hecc
-0.007
119
Au
72
Na
-0.225
-218.527
-220.649
hecc
-1.897
120
Au
72
Mg
-0.004
-218.527
-219.792
hecc
-1.261
121
AlAu
72
-0.295
-218.527
-221.476
hecc
-2.655
122
Au
72
Si
-0.830
-218.527
-222.175
hecc
-2.818
123
Au
72
P
-1.888
-218.527
-222.119
hecc
-1.704
124
Au
72
S
-0.945
-218.527
-221.946
hecc
-2.475
125
Au
72
Cl
-0.243
-218.527
-221.439
hecc
-2.669
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