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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 76-17 out of 17
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
↓
ID
✕
Formula
✕
Username
✕
Number of atoms
✕
atom_E
✕
Dipole_val
✕
Mass
✕
str_E
✕
76
Au
72
Be
hecc
73
-0.039
-0.299
14190.605
-222.247
77
Au
72
B
hecc
73
-0.349
0.021
14192.403
-224.037
78
Au
72
C
hecc
73
-1.248
0.079
14193.604
-224.356
79
Au
72
N
hecc
73
-3.124
0.957
14195.600
-223.581
80
Au
72
O
hecc
73
-1.533
1.357
14197.592
-223.229
81
Au
72
F
hecc
73
-0.424
1.379
14200.591
-222.245
82
Au
72
Ne
hecc
73
-0.013
-0.009
14201.773
-218.548
83
Au
72
Na
hecc
73
-0.225
-3.991
14204.583
-221.145
84
Au
72
Mg
hecc
73
-0.004
-2.085
14205.898
-220.986
85
AlAu
72
hecc
73
-0.295
-0.667
14208.575
-222.861
86
Au
72
Si
hecc
73
-0.830
-0.217
14209.678
-223.955
87
Au
72
P
hecc
73
-1.888
-0.015
14212.567
-223.843
88
Au
72
S
hecc
73
-0.945
0.997
14213.653
-222.907
89
Au
72
Cl
hecc
73
-0.243
1.110
14217.043
-221.497
90
Au
72
Ar
hecc
73
-0.025
-0.110
14221.541
-218.552
91
Au
72
H
hecc
73
-1.117
0.080
14182.601
-221.957
92
Au
72
He
hecc
73
0.002
-0.023
14185.596
-218.530
93
Au
72
Li
hecc
73
-0.299
-4.421
14188.533
-221.258
94
Au
72
Be
hecc
73
-0.039
-1.284
14190.605
-221.998
95
Au
72
B
hecc
73
-0.349
-0.273
14192.403
-224.163
96
Au
72
C
hecc
73
-1.248
0.571
14193.604
-224.114
97
Au
72
N
hecc
73
-3.124
1.173
14195.600
-223.914
98
Au
72
O
hecc
73
-1.533
1.637
14197.592
-223.523
99
Au
72
F
hecc
73
-0.424
1.741
14200.591
-222.402
100
Au
72
Ne
hecc
73
-0.013
-0.015
14201.773
-218.547
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