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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
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Magnetic moment
✕
Age
✕
slab_E
✕
distance
✕
atom_E
✕
51
Au
54
P
hecc
-0.002
15M
-165.064
2.068
-1.888
52
Au
54
S
hecc
-0.000
15M
-165.064
2.223
-0.945
53
Au
54
Cl
hecc
-0.000
15M
-165.064
2.348
-0.243
54
Au
54
Ar
hecc
0.000
15M
-165.064
3.732
-0.025
55
Au
72
H
hecc
0.000
15M
-218.527
0.550
-1.117
56
Au
72
He
hecc
0.000
15M
-218.527
3.257
0.002
57
Au
72
Li
hecc
-0.000
15M
-218.527
1.239
-0.299
58
Au
72
Be
hecc
0.000
15M
-218.527
0.506
-0.039
59
Au
72
B
hecc
0.000
15M
-218.527
0.212
-0.349
60
Au
72
C
hecc
-0.000
15M
-218.527
0.153
-1.248
61
Au
72
N
hecc
0.000
15M
-218.527
0.283
-3.124
62
Au
72
O
hecc
-0.000
15M
-218.527
0.490
-1.533
63
Au
72
F
hecc
-0.000
15M
-218.527
1.058
-0.424
64
Au
72
Ne
hecc
0.000
15M
-218.527
3.091
-0.013
65
Au
72
Na
hecc
0.000
15M
-218.527
1.723
-0.225
66
Au
72
Mg
hecc
-0.000
15M
-218.527
1.112
-0.004
67
AlAu
72
hecc
-0.000
15M
-218.527
0.784
-0.295
68
Au
72
Si
hecc
0.000
15M
-218.527
0.676
-0.830
69
Au
72
P
hecc
-0.000
15M
-218.527
0.689
-1.888
70
Au
72
S
hecc
0.000
15M
-218.527
0.863
-0.945
71
Au
72
Cl
hecc
0.000
15M
-218.527
1.609
-0.243
72
Au
72
Ar
hecc
0.000
15M
-218.527
3.253
-0.025
73
Au
72
H
hecc
0.000
15M
-218.527
0.625
-1.117
74
Au
72
He
hecc
-0.000
15M
-218.527
3.259
0.002
75
Au
72
Li
hecc
0.000
15M
-218.527
1.284
-0.299
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