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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 76-100 out of 594
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Dipole_val
ads_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Energy
✕
ads_site
✕
atom_E
✕
Age
✕
Au
72
Be
-222.247
3b
-0.039
15M
Au
72
B
-224.037
3b
-0.349
15M
Au
72
C
-224.356
3b
-1.248
15M
Au
72
N
-223.581
3b
-3.124
15M
Au
72
O
-223.229
3b
-1.533
15M
Au
72
F
-222.245
3b
-0.424
15M
Au
72
Ne
-218.548
3b
-0.013
15M
Au
72
Na
-221.145
3b
-0.225
15M
Au
72
Mg
-220.986
3b
-0.004
15M
AlAu
72
-222.861
3b
-0.295
15M
Au
72
Si
-223.955
3b
-0.830
15M
Au
72
P
-223.843
3b
-1.888
15M
Au
72
S
-222.907
3b
-0.945
15M
Au
72
Cl
-221.497
3b
-0.243
15M
Au
72
Ar
-218.552
3b
-0.025
15M
Au
72
H
-221.957
1b
-1.117
15M
Au
72
He
-218.530
1b
0.002
15M
Au
72
Li
-221.258
1b
-0.299
15M
Au
72
Be
-221.998
1b
-0.039
15M
Au
72
B
-224.163
1b
-0.349
15M
Au
72
C
-224.114
1b
-1.248
15M
Au
72
N
-223.914
1b
-3.124
15M
Au
72
O
-223.523
1b
-1.533
15M
Au
72
F
-222.402
1b
-0.424
15M
Au
72
Ne
-218.547
1b
-0.013
15M
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