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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 101-125 out of 594
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Dipole_val
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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
slab_E
✕
str_E
✕
Username
✕
ads_E
✕
Mass
✕
101
Au
72
Na
-0.225
-218.527
-220.823
hecc
-2.072
14204.583
102
Au
72
Mg
-0.004
-218.527
-220.273
hecc
-1.742
14205.898
103
AlAu
72
-0.295
-218.527
-222.069
hecc
-3.248
14208.575
104
Au
72
Si
-0.830
-218.527
-223.274
hecc
-3.917
14209.678
105
Au
72
P
-1.888
-218.527
-223.458
hecc
-3.043
14212.567
106
Au
72
S
-0.945
-218.527
-223.028
hecc
-3.556
14213.653
107
Au
72
Cl
-0.243
-218.527
-221.679
hecc
-2.909
14217.043
108
Au
72
Ar
-0.025
-218.527
-218.551
hecc
0.002
14221.541
109
Au
72
H
-1.117
-218.527
-221.776
hecc
-2.132
14182.601
110
Au
72
He
0.002
-218.527
-218.530
hecc
-0.005
14185.596
111
Au
72
Li
-0.299
-218.527
-221.011
hecc
-2.185
14188.533
112
Au
72
Be
-0.039
-218.527
-220.240
hecc
-1.673
14190.605
113
Au
72
B
-0.349
-218.527
-221.920
hecc
-3.045
14192.403
114
Au
72
C
-1.248
-218.527
-222.605
hecc
-2.830
14193.604
115
Au
72
N
-3.124
-218.527
-222.623
hecc
-0.972
14195.600
116
Au
72
O
-1.533
-218.527
-222.603
hecc
-2.543
14197.592
117
Au
72
F
-0.424
-218.527
-222.249
hecc
-3.298
14200.591
118
Au
72
Ne
-0.013
-218.527
-218.546
hecc
-0.007
14201.773
119
Au
72
Na
-0.225
-218.527
-220.649
hecc
-1.897
14204.583
120
Au
72
Mg
-0.004
-218.527
-219.792
hecc
-1.261
14205.898
121
AlAu
72
-0.295
-218.527
-221.476
hecc
-2.655
14208.575
122
Au
72
Si
-0.830
-218.527
-222.175
hecc
-2.818
14209.678
123
Au
72
P
-1.888
-218.527
-222.119
hecc
-1.704
14212.567
124
Au
72
S
-0.945
-218.527
-221.946
hecc
-2.475
14213.653
125
Au
72
Cl
-0.243
-218.527
-221.439
hecc
-2.669
14217.043
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