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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 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Volume
✕
distance
✕
Number of atoms
✕
plane_index
✕
ads_E
✕
Magnetic moment
✕
1
Au
54
H
10637.203
2654.442
0.464
55
100
-1.889
0.000
2
Au
54
He
10640.197
2654.442
3.597
55
100
-0.007
0.000
3
Au
54
Li
10643.135
2654.442
1.620
55
100
-2.868
-0.000
4
Au
54
Be
10645.207
2654.442
0.461
55
100
-4.044
0.000
5
Au
54
B
10647.005
2654.442
0.094
55
100
-5.643
0.000
6
Au
54
C
10648.206
2654.442
0.055
55
100
-4.895
-0.000
7
Au
54
N
10650.202
2654.442
0.748
55
100
-2.390
-0.000
8
Au
54
O
10652.194
2654.442
0.843
55
100
-3.329
0.000
9
Au
54
F
10655.193
2654.442
1.259
55
100
-3.208
0.000
10
Au
54
Ne
10656.374
2654.442
3.424
55
100
-0.009
0.000
11
Au
54
Na
10659.184
2654.442
2.111
55
100
-2.363
-0.000
12
Au
54
Mg
10660.500
2654.442
1.410
55
100
-2.441
0.000
13
AlAu
54
10663.176
2654.442
0.934
55
100
-4.253
-0.000
14
Au
54
Si
10664.280
2654.442
0.866
55
100
-5.051
-0.000
15
Au
54
P
10667.168
2654.442
1.150
55
100
-4.079
0.000
16
Au
54
S
10668.255
2654.442
1.251
55
100
-3.898
0.000
17
Au
54
Cl
10671.645
2654.442
1.721
55
100
-2.562
0.000
18
Au
54
Ar
10676.143
2654.442
3.651
55
100
-0.005
-0.000
19
Au
54
H
10637.203
2654.442
0.885
55
100
-2.247
0.000
20
Au
54
He
10640.197
2654.442
3.568
55
100
-0.007
-0.000
21
Au
54
Li
10643.135
2654.442
1.954
55
100
-2.541
0.000
22
Au
54
Be
10645.207
2654.442
1.213
55
100
-2.713
-0.000
23
Au
54
B
10647.005
2654.442
0.861
55
100
-4.341
-0.000
24
Au
54
C
10648.206
2654.442
1.062
55
100
-4.185
0.000
25
Au
54
N
10650.202
2654.442
1.146
55
100
-2.172
0.000
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