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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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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Magnetic moment
✕
PBC
✕
Energy
✕
ads_E
✕
Username
✕
Au
54
P
-0.002
TTT
-168.614
-1.663
hecc
Au
54
S
-0.000
TTT
-168.287
-2.279
hecc
Au
54
Cl
-0.000
TTT
-167.708
-2.402
hecc
Au
54
Ar
0.000
TTT
-165.092
-0.003
hecc
Au
72
H
0.000
TTT
-221.327
-1.683
hecc
Au
72
He
0.000
TTT
-218.530
-0.005
hecc
Au
72
Li
-0.000
TTT
-221.779
-2.954
hecc
Au
72
Be
0.000
TTT
-222.351
-3.785
hecc
Au
72
B
0.000
TTT
-223.965
-5.089
hecc
Au
72
C
-0.000
TTT
-224.158
-4.383
hecc
Au
72
N
0.000
TTT
-223.660
-2.009
hecc
Au
72
O
-0.000
TTT
-223.013
-2.954
hecc
Au
72
F
-0.000
TTT
-221.958
-3.008
hecc
Au
72
Ne
0.000
TTT
-218.548
-0.008
hecc
Au
72
Na
0.000
TTT
-221.255
-2.503
hecc
Au
72
Mg
-0.000
TTT
-221.237
-2.706
hecc
AlAu
72
-0.000
TTT
-223.165
-4.343
hecc
Au
72
Si
0.000
TTT
-224.334
-4.977
hecc
Au
72
P
-0.000
TTT
-224.246
-3.831
hecc
Au
72
S
0.000
TTT
-222.981
-3.509
hecc
Au
72
Cl
0.000
TTT
-221.174
-2.405
hecc
Au
72
Ar
0.000
TTT
-218.555
-0.002
hecc
Au
72
H
0.000
TTT
-221.601
-1.957
hecc
Au
72
He
-0.000
TTT
-218.530
-0.005
hecc
Au
72
Li
0.000
TTT
-221.672
-2.846
hecc
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