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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 76-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Volume
✕
Mass
✕
Magnetic moment
✕
Maximum stress
✕
atom_E
✕
76
Au
72
Be
vasp
3649.858
14190.605
0.000
0.013
-0.039
77
Au
72
B
vasp
3649.858
14192.403
0.000
0.012
-0.349
78
Au
72
C
vasp
3649.858
14193.604
0.000
0.011
-1.248
79
Au
72
N
vasp
3649.858
14195.600
0.000
0.012
-3.124
80
Au
72
O
vasp
3649.858
14197.592
-0.000
0.012
-1.533
81
Au
72
F
vasp
3649.858
14200.591
0.000
0.012
-0.424
82
Au
72
Ne
vasp
3649.858
14201.773
0.000
0.013
-0.013
83
Au
72
Na
vasp
3649.858
14204.583
-0.000
0.014
-0.225
84
Au
72
Mg
vasp
3649.858
14205.898
-0.000
0.013
-0.004
85
AlAu
72
vasp
3649.858
14208.575
0.000
0.013
-0.295
86
Au
72
Si
vasp
3649.858
14209.678
-0.000
0.013
-0.830
87
Au
72
P
vasp
3649.858
14212.567
-0.000
0.012
-1.888
88
Au
72
S
vasp
3649.858
14213.653
-0.000
0.012
-0.945
89
Au
72
Cl
vasp
3649.858
14217.043
-0.000
0.012
-0.243
90
Au
72
Ar
vasp
3649.858
14221.541
-0.000
0.013
-0.025
91
Au
72
H
vasp
3649.858
14182.601
0.000
0.013
-1.117
92
Au
72
He
vasp
3649.858
14185.596
0.000
0.013
0.002
93
Au
72
Li
vasp
3649.858
14188.533
-0.000
0.014
-0.299
94
Au
72
Be
vasp
3649.858
14190.605
-0.000
0.012
-0.039
95
Au
72
B
vasp
3649.858
14192.403
-0.000
0.012
-0.349
96
Au
72
C
vasp
3649.858
14193.604
-0.000
0.012
-1.248
97
Au
72
N
vasp
3649.858
14195.600
0.000
0.013
-3.124
98
Au
72
O
vasp
3649.858
14197.592
-0.000
0.013
-1.533
99
Au
72
F
vasp
3649.858
14200.591
-0.000
0.013
-0.424
100
Au
72
Ne
vasp
3649.858
14201.773
-0.000
0.013
-0.013
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