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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
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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)
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)
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
✕
51
vasp
-168.614
-1.663
-168.614
hecc
15M
52
vasp
-168.287
-2.279
-168.287
hecc
15M
53
vasp
-167.708
-2.402
-167.708
hecc
15M
54
vasp
-165.092
-0.003
-165.092
hecc
15M
55
vasp
-221.327
-1.683
-221.327
hecc
15M
56
vasp
-218.530
-0.005
-218.530
hecc
15M
57
vasp
-221.779
-2.954
-221.779
hecc
15M
58
vasp
-222.351
-3.785
-222.351
hecc
15M
59
vasp
-223.965
-5.089
-223.965
hecc
15M
60
vasp
-224.158
-4.383
-224.158
hecc
15M
61
vasp
-223.660
-2.009
-223.660
hecc
15M
62
vasp
-223.013
-2.954
-223.013
hecc
15M
63
vasp
-221.958
-3.008
-221.958
hecc
15M
64
vasp
-218.548
-0.008
-218.548
hecc
15M
65
vasp
-221.255
-2.503
-221.255
hecc
15M
66
vasp
-221.237
-2.706
-221.237
hecc
15M
67
vasp
-223.165
-4.343
-223.165
hecc
15M
68
vasp
-224.334
-4.977
-224.334
hecc
15M
69
vasp
-224.246
-3.831
-224.246
hecc
15M
70
vasp
-222.981
-3.509
-222.981
hecc
15M
71
vasp
-221.174
-2.405
-221.174
hecc
15M
72
vasp
-218.555
-0.002
-218.555
hecc
15M
73
vasp
-221.601
-1.957
-221.601
hecc
15M
74
vasp
-218.530
-0.005
-218.530
hecc
15M
75
vasp
-221.672
-2.846
-221.672
hecc
15M
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