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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 414
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VASP file
last_column file
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
Mass
✕
Magnetic moment
✕
Calculator
✕
plane_index
✕
ads_E
✕
76
Au
72
Be
-222.247
14190.605
0.000
vasp
110
-3.681
77
Au
72
B
-224.037
14192.403
0.000
vasp
110
-5.161
78
Au
72
C
-224.356
14193.604
0.000
vasp
110
-4.581
79
Au
72
N
-223.581
14195.600
0.000
vasp
110
-1.930
80
Au
72
O
-223.229
14197.592
-0.000
vasp
110
-3.169
81
Au
72
F
-222.245
14200.591
0.000
vasp
110
-3.294
82
Au
72
Ne
-218.548
14201.773
0.000
vasp
110
-0.009
83
Au
72
Na
-221.145
14204.583
-0.000
vasp
110
-2.393
84
Au
72
Mg
-220.986
14205.898
-0.000
vasp
110
-2.455
85
AlAu
72
-222.861
14208.575
0.000
vasp
110
-4.039
86
Au
72
Si
-223.955
14209.678
-0.000
vasp
110
-4.598
87
Au
72
P
-223.843
14212.567
-0.000
vasp
110
-3.429
88
Au
72
S
-222.907
14213.653
-0.000
vasp
110
-3.435
89
Au
72
Cl
-221.497
14217.043
-0.000
vasp
110
-2.727
90
Au
72
Ar
-218.552
14221.541
-0.000
vasp
110
0.000
91
Au
72
H
-221.957
14182.601
0.000
vasp
110
-2.313
92
Au
72
He
-218.530
14185.596
0.000
vasp
110
-0.005
93
Au
72
Li
-221.258
14188.533
-0.000
vasp
110
-2.432
94
Au
72
Be
-221.998
14190.605
-0.000
vasp
110
-3.432
95
Au
72
B
-224.163
14192.403
-0.000
vasp
110
-5.288
96
Au
72
C
-224.114
14193.604
-0.000
vasp
110
-4.339
97
Au
72
N
-223.914
14195.600
0.000
vasp
110
-2.263
98
Au
72
O
-223.523
14197.592
-0.000
vasp
110
-3.463
99
Au
72
F
-222.402
14200.591
-0.000
vasp
110
-3.451
100
Au
72
Ne
-218.547
14201.773
-0.000
vasp
110
-0.007
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