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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 101-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
PBC
✕
distance
✕
Maximum stress
✕
Magnetic moment
✕
Username
✕
101
Au
72
Na
-6.067
TTT
2.409
0.014
-0.000
hecc
102
Au
72
Mg
-3.492
TTT
1.938
0.012
0.000
hecc
103
AlAu
72
-1.522
TTT
1.701
0.012
-0.000
hecc
104
Au
72
Si
-0.561
TTT
1.560
0.012
-0.000
hecc
105
Au
72
P
0.405
TTT
1.549
0.013
-0.003
hecc
106
Au
72
S
1.306
TTT
1.636
0.013
-0.000
hecc
107
Au
72
Cl
1.286
TTT
1.936
0.013
-0.000
hecc
108
Au
72
Ar
-0.163
TTT
3.439
0.013
-0.000
hecc
109
Au
72
H
0.312
TTT
1.599
0.013
0.000
hecc
110
Au
72
He
-0.024
TTT
3.610
0.013
0.000
hecc
111
Au
72
Li
-5.675
TTT
2.237
0.014
-0.000
hecc
112
Au
72
Be
-1.886
TTT
2.078
0.013
-0.004
hecc
113
Au
72
B
0.023
TTT
1.927
0.013
0.000
hecc
114
Au
72
C
0.775
TTT
1.835
0.013
0.001
hecc
115
Au
72
N
1.821
TTT
1.836
0.013
0.000
hecc
116
Au
72
O
2.735
TTT
1.889
0.013
-0.000
hecc
117
Au
72
F
2.894
TTT
2.038
0.012
0.000
hecc
118
Au
72
Ne
-0.020
TTT
3.629
0.013
-0.000
hecc
119
Au
72
Na
-6.877
TTT
2.544
0.014
-0.000
hecc
120
Au
72
Mg
-3.881
TTT
2.384
0.013
0.000
hecc
121
AlAu
72
-2.381
TTT
2.395
0.014
0.000
hecc
122
Au
72
Si
-1.395
TTT
2.136
0.014
-0.000
hecc
123
Au
72
P
0.382
TTT
2.139
0.013
0.000
hecc
124
Au
72
S
2.053
TTT
2.212
0.013
-0.000
hecc
125
Au
72
Cl
2.575
TTT
2.331
0.012
-0.000
hecc
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