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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)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Maximum stress
✕
Maximum force
✕
plane_index
✕
101
Au
72
Na
-2.072
0.014
0.009
110
102
Au
72
Mg
-1.742
0.012
0.008
110
103
AlAu
72
-3.248
0.012
0.007
110
104
Au
72
Si
-3.917
0.012
0.006
110
105
Au
72
P
-3.043
0.013
0.009
110
106
Au
72
S
-3.556
0.013
0.007
110
107
Au
72
Cl
-2.909
0.013
0.009
110
108
Au
72
Ar
0.002
0.013
0.007
110
109
Au
72
H
-2.132
0.013
0.006
110
110
Au
72
He
-0.005
0.013
0.008
110
111
Au
72
Li
-2.185
0.014
0.008
110
112
Au
72
Be
-1.673
0.013
0.006
110
113
Au
72
B
-3.045
0.013
0.005
110
114
Au
72
C
-2.830
0.013
0.006
110
115
Au
72
N
-0.972
0.013
0.008
110
116
Au
72
O
-2.543
0.013
0.008
110
117
Au
72
F
-3.298
0.012
0.007
110
118
Au
72
Ne
-0.007
0.013
0.009
110
119
Au
72
Na
-1.897
0.014
0.009
110
120
Au
72
Mg
-1.261
0.013
0.009
110
121
AlAu
72
-2.655
0.014
0.010
110
122
Au
72
Si
-2.818
0.014
0.006
110
123
Au
72
P
-1.704
0.013
0.034
110
124
Au
72
S
-2.475
0.013
0.010
110
125
Au
72
Cl
-2.669
0.012
0.006
110
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