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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_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
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
✕
Mass
✕
Volume
✕
distance
✕
1
Au
54
H
10637.203
2654.442
0.464
2
Au
54
He
10640.197
2654.442
3.597
3
Au
54
Li
10643.135
2654.442
1.620
4
Au
54
Be
10645.207
2654.442
0.461
5
Au
54
B
10647.005
2654.442
0.094
6
Au
54
C
10648.206
2654.442
0.055
7
Au
54
N
10650.202
2654.442
0.748
8
Au
54
O
10652.194
2654.442
0.843
9
Au
54
F
10655.193
2654.442
1.259
10
Au
54
Ne
10656.374
2654.442
3.424
11
Au
54
Na
10659.184
2654.442
2.111
12
Au
54
Mg
10660.500
2654.442
1.410
13
AlAu
54
10663.176
2654.442
0.934
14
Au
54
Si
10664.280
2654.442
0.866
15
Au
54
P
10667.168
2654.442
1.150
16
Au
54
S
10668.255
2654.442
1.251
17
Au
54
Cl
10671.645
2654.442
1.721
18
Au
54
Ar
10676.143
2654.442
3.651
19
Au
54
H
10637.203
2654.442
0.885
20
Au
54
He
10640.197
2654.442
3.568
21
Au
54
Li
10643.135
2654.442
1.954
22
Au
54
Be
10645.207
2654.442
1.213
23
Au
54
B
10647.005
2654.442
0.861
24
Au
54
C
10648.206
2654.442
1.062
25
Au
54
N
10650.202
2654.442
1.146
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