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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)
Chemical formula (formula)
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
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Energy
✕
ads_site
✕
atom_E
✕
Age
✕
Maximum stress
✕
-222.247
3b
-0.039
15M
0.013
-224.037
3b
-0.349
15M
0.012
-224.356
3b
-1.248
15M
0.011
-223.581
3b
-3.124
15M
0.012
-223.229
3b
-1.533
15M
0.012
-222.245
3b
-0.424
15M
0.012
-218.548
3b
-0.013
15M
0.013
-221.145
3b
-0.225
15M
0.014
-220.986
3b
-0.004
15M
0.013
-222.861
3b
-0.295
15M
0.013
-223.955
3b
-0.830
15M
0.013
-223.843
3b
-1.888
15M
0.012
-222.907
3b
-0.945
15M
0.012
-221.497
3b
-0.243
15M
0.012
-218.552
3b
-0.025
15M
0.013
-221.957
1b
-1.117
15M
0.013
-218.530
1b
0.002
15M
0.013
-221.258
1b
-0.299
15M
0.014
-221.998
1b
-0.039
15M
0.012
-224.163
1b
-0.349
15M
0.012
-224.114
1b
-1.248
15M
0.012
-223.914
1b
-3.124
15M
0.013
-223.523
1b
-1.533
15M
0.013
-222.402
1b
-0.424
15M
0.013
-218.547
1b
-0.013
15M
0.013
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