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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 501-8 out of 8
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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)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Number of atoms
✕
501
Cu
72
P
-258.140
73
502
Cu
72
S
-257.602
73
503
Cu
72
Cl
-255.817
73
504
Cu
72
Ar
-252.163
73
505
Cu
72
H
-255.116
73
506
Cu
72
He
-252.122
73
507
Cu
72
Li
-254.178
73
508
BeCu
72
-253.474
73
509
Cu
72
B
-255.137
73
510
Cu
72
C
-256.266
73
511
Cu
72
N
-256.842
73
512
Cu
72
O
-257.085
73
513
Cu
72
F
-256.591
73
514
Cu
72
Ne
-252.138
73
515
Cu
72
Na
-253.859
73
516
Cu
72
Mg
-253.063
73
517
AlCu
72
-254.732
73
518
Cu
72
Si
-255.804
73
519
Cu
72
P
-256.307
73
520
Cu
72
S
-256.293
73
521
Cu
72
Cl
-255.574
73
522
Cu
72
Ar
-252.148
73
523
Cu
54
H
-196.524
55
524
Cu
54
He
-192.846
55
525
Cu
54
Li
-195.478
55
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