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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 51-75 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
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
✕
Energy
✕
Number of atoms
✕
Charge
✕
atom_E
✕
Mass
✕
51
Au
54
P
-168.614
55
0.000
-1.888
10667.168
52
Au
54
S
-168.287
55
0.000
-0.945
10668.255
53
Au
54
Cl
-167.708
55
0.000
-0.243
10671.645
54
Au
54
Ar
-165.092
55
0.000
-0.025
10676.143
55
Au
72
H
-221.327
73
0.000
-1.117
14182.601
56
Au
72
He
-218.530
73
0.000
0.002
14185.596
57
Au
72
Li
-221.779
73
0.000
-0.299
14188.533
58
Au
72
Be
-222.351
73
0.000
-0.039
14190.605
59
Au
72
B
-223.965
73
0.000
-0.349
14192.403
60
Au
72
C
-224.158
73
0.000
-1.248
14193.604
61
Au
72
N
-223.660
73
0.000
-3.124
14195.600
62
Au
72
O
-223.013
73
0.000
-1.533
14197.592
63
Au
72
F
-221.958
73
0.000
-0.424
14200.591
64
Au
72
Ne
-218.548
73
0.000
-0.013
14201.773
65
Au
72
Na
-221.255
73
0.000
-0.225
14204.583
66
Au
72
Mg
-221.237
73
0.000
-0.004
14205.898
67
AlAu
72
-223.165
73
0.000
-0.295
14208.575
68
Au
72
Si
-224.334
73
0.000
-0.830
14209.678
69
Au
72
P
-224.246
73
0.000
-1.888
14212.567
70
Au
72
S
-222.981
73
0.000
-0.945
14213.653
71
Au
72
Cl
-221.174
73
0.000
-0.243
14217.043
72
Au
72
Ar
-218.555
73
0.000
-0.025
14221.541
73
Au
72
H
-221.601
73
0.000
-1.117
14182.601
74
Au
72
He
-218.530
73
0.000
0.002
14185.596
75
Au
72
Li
-221.672
73
0.000
-0.299
14188.533
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