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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 51-75 out of 594
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VASP file
last_column file
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Dipole_val
ads_site
atom_E
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Calculator
✕
Energy
✕
ads_E
✕
str_E
✕
Username
✕
Age
✕
Mass
✕
51
vasp
-168.614
-1.663
-168.614
hecc
15M
17285.869
52
vasp
-168.287
-2.279
-168.287
hecc
15M
17285.869
53
vasp
-167.708
-2.402
-167.708
hecc
15M
17285.869
54
vasp
-165.092
-0.003
-165.092
hecc
15M
17285.869
55
vasp
-221.327
-1.683
-221.327
hecc
15M
17285.869
56
vasp
-218.530
-0.005
-218.530
hecc
15M
17285.869
57
vasp
-221.779
-2.954
-221.779
hecc
15M
17285.869
58
vasp
-222.351
-3.785
-222.351
hecc
15M
17285.869
59
vasp
-223.965
-5.089
-223.965
hecc
15M
17285.869
60
vasp
-224.158
-4.383
-224.158
hecc
15M
17285.869
61
vasp
-223.660
-2.009
-223.660
hecc
15M
17285.869
62
vasp
-223.013
-2.954
-223.013
hecc
15M
17285.869
63
vasp
-221.958
-3.008
-221.958
hecc
15M
17285.869
64
vasp
-218.548
-0.008
-218.548
hecc
15M
17285.869
65
vasp
-221.255
-2.503
-221.255
hecc
15M
17285.869
66
vasp
-221.237
-2.706
-221.237
hecc
15M
17285.869
67
vasp
-223.165
-4.343
-223.165
hecc
15M
17285.869
68
vasp
-224.334
-4.977
-224.334
hecc
15M
17285.869
69
vasp
-224.246
-3.831
-224.246
hecc
15M
17285.869
70
vasp
-222.981
-3.509
-222.981
hecc
15M
17285.869
71
vasp
-221.174
-2.405
-221.174
hecc
15M
17285.869
72
vasp
-218.555
-0.002
-218.555
hecc
15M
17285.869
73
vasp
-221.601
-1.957
-221.601
hecc
15M
17285.869
74
vasp
-218.530
-0.005
-218.530
hecc
15M
17285.869
75
vasp
-221.672
-2.846
-221.672
hecc
15M
17285.869
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