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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_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Number of atoms
✕
Charge
✕
slab_E
✕
Username
✕
str_E
✕
101
Au
72
Na
73
0.000
-218.527
hecc
-220.823
102
Au
72
Mg
73
0.000
-218.527
hecc
-220.273
103
AlAu
72
73
0.000
-218.527
hecc
-222.069
104
Au
72
Si
73
0.000
-218.527
hecc
-223.274
105
Au
72
P
73
0.000
-218.527
hecc
-223.458
106
Au
72
S
73
0.000
-218.527
hecc
-223.028
107
Au
72
Cl
73
0.000
-218.527
hecc
-221.679
108
Au
72
Ar
73
0.000
-218.527
hecc
-218.551
109
Au
72
H
73
0.000
-218.527
hecc
-221.776
110
Au
72
He
73
0.000
-218.527
hecc
-218.530
111
Au
72
Li
73
0.000
-218.527
hecc
-221.011
112
Au
72
Be
73
0.000
-218.527
hecc
-220.240
113
Au
72
B
73
0.000
-218.527
hecc
-221.920
114
Au
72
C
73
0.000
-218.527
hecc
-222.605
115
Au
72
N
73
0.000
-218.527
hecc
-222.623
116
Au
72
O
73
0.000
-218.527
hecc
-222.603
117
Au
72
F
73
0.000
-218.527
hecc
-222.249
118
Au
72
Ne
73
0.000
-218.527
hecc
-218.546
119
Au
72
Na
73
0.000
-218.527
hecc
-220.649
120
Au
72
Mg
73
0.000
-218.527
hecc
-219.792
121
AlAu
72
73
0.000
-218.527
hecc
-221.476
122
Au
72
Si
73
0.000
-218.527
hecc
-222.175
123
Au
72
P
73
0.000
-218.527
hecc
-222.119
124
Au
72
S
73
0.000
-218.527
hecc
-221.946
125
Au
72
Cl
73
0.000
-218.527
hecc
-221.439
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