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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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ads_E
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Maximum force
✕
str_E
✕
ads_site
✕
Mass
✕
Dipole_val
✕
101
Au
72
Na
15M
0.009
-220.823
1b
14204.583
-6.067
102
Au
72
Mg
15M
0.008
-220.273
1b
14205.898
-3.492
103
AlAu
72
15M
0.007
-222.069
1b
14208.575
-1.522
104
Au
72
Si
15M
0.006
-223.274
1b
14209.678
-0.561
105
Au
72
P
15M
0.009
-223.458
1b
14212.567
0.405
106
Au
72
S
15M
0.007
-223.028
1b
14213.653
1.306
107
Au
72
Cl
15M
0.009
-221.679
1b
14217.043
1.286
108
Au
72
Ar
15M
0.007
-218.551
1b
14221.541
-0.163
109
Au
72
H
15M
0.006
-221.776
0t
14182.601
0.312
110
Au
72
He
15M
0.008
-218.530
0t
14185.596
-0.024
111
Au
72
Li
15M
0.008
-221.011
0t
14188.533
-5.675
112
Au
72
Be
15M
0.006
-220.240
0t
14190.605
-1.886
113
Au
72
B
15M
0.005
-221.920
0t
14192.403
0.023
114
Au
72
C
15M
0.006
-222.605
0t
14193.604
0.775
115
Au
72
N
15M
0.008
-222.623
0t
14195.600
1.821
116
Au
72
O
15M
0.008
-222.603
0t
14197.592
2.735
117
Au
72
F
15M
0.007
-222.249
0t
14200.591
2.894
118
Au
72
Ne
15M
0.009
-218.546
0t
14201.773
-0.020
119
Au
72
Na
15M
0.009
-220.649
0t
14204.583
-6.877
120
Au
72
Mg
15M
0.009
-219.792
0t
14205.898
-3.881
121
AlAu
72
15M
0.010
-221.476
0t
14208.575
-2.381
122
Au
72
Si
15M
0.006
-222.175
0t
14209.678
-1.395
123
Au
72
P
15M
0.034
-222.119
0t
14212.567
0.382
124
Au
72
S
15M
0.010
-221.946
0t
14213.653
2.053
125
Au
72
Cl
15M
0.006
-221.439
0t
14217.043
2.575
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