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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 76-8 out of 8
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Dipole_val
ads_site
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
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Age
✕
atom_E
✕
Maximum stress
✕
76
Au
72
Be
-3.681
15M
-0.039
0.013
77
Au
72
B
-5.161
15M
-0.349
0.012
78
Au
72
C
-4.581
15M
-1.248
0.011
79
Au
72
N
-1.930
15M
-3.124
0.012
80
Au
72
O
-3.169
15M
-1.533
0.012
81
Au
72
F
-3.294
15M
-0.424
0.012
82
Au
72
Ne
-0.009
15M
-0.013
0.013
83
Au
72
Na
-2.393
15M
-0.225
0.014
84
Au
72
Mg
-2.455
15M
-0.004
0.013
85
AlAu
72
-4.039
15M
-0.295
0.013
86
Au
72
Si
-4.598
15M
-0.830
0.013
87
Au
72
P
-3.429
15M
-1.888
0.012
88
Au
72
S
-3.435
15M
-0.945
0.012
89
Au
72
Cl
-2.727
15M
-0.243
0.012
90
Au
72
Ar
0.000
15M
-0.025
0.013
91
Au
72
H
-2.313
15M
-1.117
0.013
92
Au
72
He
-0.005
15M
0.002
0.013
93
Au
72
Li
-2.432
15M
-0.299
0.014
94
Au
72
Be
-3.432
15M
-0.039
0.012
95
Au
72
B
-5.288
15M
-0.349
0.012
96
Au
72
C
-4.339
15M
-1.248
0.012
97
Au
72
N
-2.263
15M
-3.124
0.013
98
Au
72
O
-3.463
15M
-1.533
0.013
99
Au
72
F
-3.451
15M
-0.424
0.013
100
Au
72
Ne
-0.007
15M
-0.013
0.013
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