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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 1-8 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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Maximum force
✕
distance
✕
Number of atoms
✕
Energy
✕
Username
✕
atom_E
✕
1
Au
54
H
TTT
0.008
0.464
55
-168.070
hecc
-1.117
2
Au
54
He
TTT
0.006
3.597
55
-165.069
hecc
0.002
3
Au
54
Li
TTT
0.008
1.620
55
-168.230
hecc
-0.299
4
Au
54
Be
TTT
0.008
0.461
55
-169.147
hecc
-0.039
5
Au
54
B
TTT
0.008
0.094
55
-171.055
hecc
-0.349
6
Au
54
C
TTT
0.009
0.055
55
-171.207
hecc
-1.248
7
Au
54
N
TTT
0.008
0.748
55
-170.577
hecc
-3.124
8
Au
54
O
TTT
0.009
0.843
55
-169.926
hecc
-1.533
9
Au
54
F
TTT
0.005
1.259
55
-168.695
hecc
-0.424
10
Au
54
Ne
TTT
0.010
3.424
55
-165.085
hecc
-0.013
11
Au
54
Na
TTT
0.005
2.111
55
-167.652
hecc
-0.225
12
Au
54
Mg
TTT
0.010
1.410
55
-167.509
hecc
-0.004
13
AlAu
54
TTT
0.010
0.934
55
-169.611
hecc
-0.295
14
Au
54
Si
TTT
0.006
0.866
55
-170.944
hecc
-0.830
15
Au
54
P
TTT
0.006
1.150
55
-171.031
hecc
-1.888
16
Au
54
S
TTT
0.007
1.251
55
-169.906
hecc
-0.945
17
Au
54
Cl
TTT
0.010
1.721
55
-167.868
hecc
-0.243
18
Au
54
Ar
TTT
0.006
3.651
55
-165.095
hecc
-0.025
19
Au
54
H
TTT
0.010
0.885
55
-168.428
hecc
-1.117
20
Au
54
He
TTT
0.009
3.568
55
-165.069
hecc
0.002
21
Au
54
Li
TTT
0.009
1.954
55
-167.904
hecc
-0.299
22
Au
54
Be
TTT
0.009
1.213
55
-167.816
hecc
-0.039
23
Au
54
B
TTT
0.009
0.861
55
-169.754
hecc
-0.349
24
Au
54
C
TTT
0.006
1.062
55
-170.497
hecc
-1.248
25
Au
54
N
TTT
0.010
1.146
55
-170.360
hecc
-3.124
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