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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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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
✕
51
Au
54
P
15M
0.004
-168.614
0t
10667.168
0.133
52
Au
54
S
15M
0.009
-168.287
0t
10668.255
1.591
53
Au
54
Cl
15M
0.008
-167.708
0t
10671.645
2.287
54
Au
54
Ar
15M
0.005
-165.092
0t
10676.143
-0.102
55
Au
72
H
15M
0.010
-221.327
2f
14182.601
-0.181
56
Au
72
He
15M
0.008
-218.530
2f
14185.596
-0.016
57
Au
72
Li
15M
0.010
-221.779
2f
14188.533
-1.996
58
Au
72
Be
15M
0.007
-222.351
2f
14190.605
-0.158
59
Au
72
B
15M
0.009
-223.965
2f
14192.403
0.170
60
Au
72
C
15M
0.009
-224.158
2f
14193.604
0.284
61
Au
72
N
15M
0.007
-223.660
2f
14195.600
0.438
62
Au
72
O
15M
0.008
-223.013
2f
14197.592
0.578
63
Au
72
F
15M
0.010
-221.958
2f
14200.591
1.101
64
Au
72
Ne
15M
0.008
-218.548
2f
14201.773
-0.007
65
Au
72
Na
15M
0.006
-221.255
2f
14204.583
-3.683
66
Au
72
Mg
15M
0.005
-221.237
2f
14205.898
-1.984
67
AlAu
72
15M
0.005
-223.165
2f
14208.575
-0.572
68
Au
72
Si
15M
0.007
-224.334
2f
14209.678
-0.022
69
Au
72
P
15M
0.009
-224.246
2f
14212.567
0.189
70
Au
72
S
15M
0.005
-222.981
2f
14213.653
0.303
71
Au
72
Cl
15M
0.010
-221.174
2f
14217.043
1.191
72
Au
72
Ar
15M
0.007
-218.555
2f
14221.541
-0.072
73
Au
72
H
15M
0.009
-221.601
3b
14182.601
-0.028
74
Au
72
He
15M
0.010
-218.530
3b
14185.596
-0.021
75
Au
72
Li
15M
0.010
-221.672
3b
14188.533
-2.222
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