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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_E
ads_site
Time since creation (age)
atom_E
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Charge
✕
str_E
✕
Maximum stress
✕
Volume
✕
51
Au
54
P
vasp
0.000
-168.614
0.011
2654.442
52
Au
54
S
vasp
0.000
-168.287
0.011
2654.442
53
Au
54
Cl
vasp
0.000
-167.708
0.010
2654.442
54
Au
54
Ar
vasp
0.000
-165.092
0.011
2654.442
55
Au
72
H
vasp
0.000
-221.327
0.013
3649.858
56
Au
72
He
vasp
0.000
-218.530
0.013
3649.858
57
Au
72
Li
vasp
0.000
-221.779
0.014
3649.858
58
Au
72
Be
vasp
0.000
-222.351
0.014
3649.858
59
Au
72
B
vasp
0.000
-223.965
0.014
3649.858
60
Au
72
C
vasp
0.000
-224.158
0.013
3649.858
61
Au
72
N
vasp
0.000
-223.660
0.013
3649.858
62
Au
72
O
vasp
0.000
-223.013
0.013
3649.858
63
Au
72
F
vasp
0.000
-221.958
0.013
3649.858
64
Au
72
Ne
vasp
0.000
-218.548
0.013
3649.858
65
Au
72
Na
vasp
0.000
-221.255
0.014
3649.858
66
Au
72
Mg
vasp
0.000
-221.237
0.014
3649.858
67
AlAu
72
vasp
0.000
-223.165
0.013
3649.858
68
Au
72
Si
vasp
0.000
-224.334
0.013
3649.858
69
Au
72
P
vasp
0.000
-224.246
0.013
3649.858
70
Au
72
S
vasp
0.000
-222.981
0.013
3649.858
71
Au
72
Cl
vasp
0.000
-221.174
0.013
3649.858
72
Au
72
Ar
vasp
0.000
-218.555
0.013
3649.858
73
Au
72
H
vasp
0.000
-221.601
0.013
3649.858
74
Au
72
He
vasp
0.000
-218.530
0.013
3649.858
75
Au
72
Li
vasp
0.000
-221.672
0.014
3649.858
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