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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 126-150 out of 594
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Dipole_val
ads_E
ads_site
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Number of atoms
✕
atom_E
✕
Calculator
✕
Volume
✕
126
Au
72
Ar
15M
73
-0.025
vasp
3649.858
127
Au
45
H
15M
46
-1.120
vasp
2322.637
128
Au
45
He
15M
46
0.002
vasp
2322.637
129
Au
45
Li
15M
46
-0.299
vasp
2322.637
130
Au
45
Be
15M
46
-0.039
vasp
2322.637
131
Au
45
B
15M
46
-0.349
vasp
2322.637
132
Au
45
C
15M
46
-1.250
vasp
2322.637
133
Au
45
N
15M
46
-3.120
vasp
2322.637
134
Au
45
O
15M
46
-1.530
vasp
2322.637
135
Au
45
F
15M
46
-0.424
vasp
2322.637
136
Au
45
Ne
15M
46
-0.013
vasp
2322.637
137
Au
45
Na
15M
46
-0.225
vasp
2322.637
138
Au
45
Mg
15M
46
-0.004
vasp
2322.637
139
AlAu
45
15M
46
-0.295
vasp
2322.637
140
Au
45
Si
15M
46
-0.830
vasp
2322.637
141
Au
45
P
15M
46
-1.890
vasp
2322.637
142
Au
45
S
15M
46
-0.945
vasp
2322.637
143
Au
45
Cl
15M
46
-0.243
vasp
2322.637
144
Au
45
Ar
15M
46
-0.025
vasp
2322.637
145
Au
45
H
15M
46
-1.117
vasp
2322.637
146
Au
45
He
15M
46
0.002
vasp
2322.637
147
Au
45
Li
15M
46
-0.299
vasp
2322.637
148
Au
45
Be
15M
46
-0.039
vasp
2322.637
149
Au
45
B
15M
46
-0.349
vasp
2322.637
150
Au
45
C
15M
46
-1.248
vasp
2322.637
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