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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 101-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
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
✕
Mass
✕
atom_E
✕
str_E
✕
Energy
✕
101
Au
72
Na
14204.583
-0.225
-220.823
-220.823
102
Au
72
Mg
14205.898
-0.004
-220.273
-220.273
103
AlAu
72
14208.575
-0.295
-222.069
-222.069
104
Au
72
Si
14209.678
-0.830
-223.274
-223.274
105
Au
72
P
14212.567
-1.888
-223.458
-223.458
106
Au
72
S
14213.653
-0.945
-223.028
-223.028
107
Au
72
Cl
14217.043
-0.243
-221.679
-221.679
108
Au
72
Ar
14221.541
-0.025
-218.551
-218.551
109
Au
72
H
14182.601
-1.117
-221.776
-221.776
110
Au
72
He
14185.596
0.002
-218.530
-218.530
111
Au
72
Li
14188.533
-0.299
-221.011
-221.011
112
Au
72
Be
14190.605
-0.039
-220.240
-220.240
113
Au
72
B
14192.403
-0.349
-221.920
-221.920
114
Au
72
C
14193.604
-1.248
-222.605
-222.605
115
Au
72
N
14195.600
-3.124
-222.623
-222.623
116
Au
72
O
14197.592
-1.533
-222.603
-222.603
117
Au
72
F
14200.591
-0.424
-222.249
-222.249
118
Au
72
Ne
14201.773
-0.013
-218.546
-218.546
119
Au
72
Na
14204.583
-0.225
-220.649
-220.649
120
Au
72
Mg
14205.898
-0.004
-219.792
-219.792
121
AlAu
72
14208.575
-0.295
-221.476
-221.476
122
Au
72
Si
14209.678
-0.830
-222.175
-222.175
123
Au
72
P
14212.567
-1.888
-222.119
-222.119
124
Au
72
S
14213.653
-0.945
-221.946
-221.946
125
Au
72
Cl
14217.043
-0.243
-221.439
-221.439
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