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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
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Age
✕
Number of atoms
✕
Mass
✕
Energy
✕
101
Au
72
Na
-6.067
13M
73
14204.583
-220.823
102
Au
72
Mg
-3.492
13M
73
14205.898
-220.273
103
AlAu
72
-1.522
13M
73
14208.575
-222.069
104
Au
72
Si
-0.561
13M
73
14209.678
-223.274
105
Au
72
P
0.405
13M
73
14212.567
-223.458
106
Au
72
S
1.306
13M
73
14213.653
-223.028
107
Au
72
Cl
1.286
13M
73
14217.043
-221.679
108
Au
72
Ar
-0.163
13M
73
14221.541
-218.551
109
Au
72
H
0.312
13M
73
14182.601
-221.776
110
Au
72
He
-0.024
13M
73
14185.596
-218.530
111
Au
72
Li
-5.675
13M
73
14188.533
-221.011
112
Au
72
Be
-1.886
13M
73
14190.605
-220.240
113
Au
72
B
0.023
13M
73
14192.403
-221.920
114
Au
72
C
0.775
13M
73
14193.604
-222.605
115
Au
72
N
1.821
13M
73
14195.600
-222.623
116
Au
72
O
2.735
13M
73
14197.592
-222.603
117
Au
72
F
2.894
13M
73
14200.591
-222.249
118
Au
72
Ne
-0.020
13M
73
14201.773
-218.546
119
Au
72
Na
-6.877
13M
73
14204.583
-220.649
120
Au
72
Mg
-3.881
13M
73
14205.898
-219.792
121
AlAu
72
-2.381
13M
73
14208.575
-221.476
122
Au
72
Si
-1.395
13M
73
14209.678
-222.175
123
Au
72
P
0.382
13M
73
14212.567
-222.119
124
Au
72
S
2.053
13M
73
14213.653
-221.946
125
Au
72
Cl
2.575
13M
73
14217.043
-221.439
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