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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
atom_E
ASE-calculator name (calculator)
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
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Volume
✕
Username
✕
Age
✕
ads_E
✕
101
Au
72
Na
0.000
3649.858
hecc
15M
-2.072
102
Au
72
Mg
0.000
3649.858
hecc
15M
-1.742
103
AlAu
72
0.000
3649.858
hecc
15M
-3.248
104
Au
72
Si
0.000
3649.858
hecc
15M
-3.917
105
Au
72
P
0.000
3649.858
hecc
15M
-3.043
106
Au
72
S
0.000
3649.858
hecc
15M
-3.556
107
Au
72
Cl
0.000
3649.858
hecc
15M
-2.909
108
Au
72
Ar
0.000
3649.858
hecc
15M
0.002
109
Au
72
H
0.000
3649.858
hecc
15M
-2.132
110
Au
72
He
0.000
3649.858
hecc
15M
-0.005
111
Au
72
Li
0.000
3649.858
hecc
15M
-2.185
112
Au
72
Be
0.000
3649.858
hecc
15M
-1.673
113
Au
72
B
0.000
3649.858
hecc
15M
-3.045
114
Au
72
C
0.000
3649.858
hecc
15M
-2.830
115
Au
72
N
0.000
3649.858
hecc
15M
-0.972
116
Au
72
O
0.000
3649.858
hecc
15M
-2.543
117
Au
72
F
0.000
3649.858
hecc
15M
-3.298
118
Au
72
Ne
0.000
3649.858
hecc
15M
-0.007
119
Au
72
Na
0.000
3649.858
hecc
15M
-1.897
120
Au
72
Mg
0.000
3649.858
hecc
15M
-1.261
121
AlAu
72
0.000
3649.858
hecc
15M
-2.655
122
Au
72
Si
0.000
3649.858
hecc
15M
-2.818
123
Au
72
P
0.000
3649.858
hecc
15M
-1.704
124
Au
72
S
0.000
3649.858
hecc
15M
-2.475
125
Au
72
Cl
0.000
3649.858
hecc
15M
-2.669
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