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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 1-25 out of 31
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Magnetic moment
✕
ads_site
✕
Mass
✕
Energy
✕
distance
✕
Volume
✕
Maximum force
✕
Number of atoms
✕
1
Au
54
H
0.000
0.000
2f
10637.203
-168.070
0.464
2654.442
0.008
55
2
Au
54
He
0.000
0.000
2f
10640.197
-165.069
3.597
2654.442
0.006
55
3
Au
54
Li
0.000
-0.000
2f
10643.135
-168.230
1.620
2654.442
0.008
55
4
Au
54
Be
0.000
0.000
2f
10645.207
-169.147
0.461
2654.442
0.008
55
5
Au
54
B
0.000
0.000
2f
10647.005
-171.055
0.094
2654.442
0.008
55
6
Au
54
C
0.000
-0.000
2f
10648.206
-171.207
0.055
2654.442
0.009
55
7
Au
54
N
0.000
-0.000
2f
10650.202
-170.577
0.748
2654.442
0.008
55
8
Au
54
O
0.000
0.000
2f
10652.194
-169.926
0.843
2654.442
0.009
55
9
Au
54
F
0.000
0.000
2f
10655.193
-168.695
1.259
2654.442
0.005
55
10
Au
54
Ne
0.000
0.000
2f
10656.374
-165.085
3.424
2654.442
0.010
55
11
Au
54
Na
0.000
-0.000
2f
10659.184
-167.652
2.111
2654.442
0.005
55
12
Au
54
Mg
0.000
0.000
2f
10660.500
-167.509
1.410
2654.442
0.010
55
13
AlAu
54
0.000
-0.000
2f
10663.176
-169.611
0.934
2654.442
0.010
55
14
Au
54
Si
0.000
-0.000
2f
10664.280
-170.944
0.866
2654.442
0.006
55
15
Au
54
P
0.000
0.000
2f
10667.168
-171.031
1.150
2654.442
0.006
55
16
Au
54
S
0.000
0.000
2f
10668.255
-169.906
1.251
2654.442
0.007
55
17
Au
54
Cl
0.000
0.000
2f
10671.645
-167.868
1.721
2654.442
0.010
55
18
Au
54
Ar
0.000
-0.000
2f
10676.143
-165.095
3.651
2654.442
0.006
55
19
Au
54
H
0.000
0.000
1b
10637.203
-168.428
0.885
2654.442
0.010
55
20
Au
54
He
0.000
-0.000
1b
10640.197
-165.069
3.568
2654.442
0.009
55
21
Au
54
Li
0.000
0.000
1b
10643.135
-167.904
1.954
2654.442
0.009
55
22
Au
54
Be
0.000
-0.000
1b
10645.207
-167.816
1.213
2654.442
0.009
55
23
Au
54
B
0.000
-0.000
1b
10647.005
-169.754
0.861
2654.442
0.009
55
24
Au
54
C
0.000
0.000
1b
10648.206
-170.497
1.062
2654.442
0.006
55
25
Au
54
N
0.000
0.000
1b
10650.202
-170.360
1.146
2654.442
0.010
55
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