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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 476-500 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)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
✕
476
Cu
72
O
-258.362
477
Cu
72
F
-257.047
478
Cu
72
Ne
-252.152
479
Cu
72
Na
-253.910
480
Cu
72
Mg
-253.224
481
AlCu
72
-254.967
482
Cu
72
Si
-256.295
483
Cu
72
P
-257.091
484
Cu
72
S
-257.197
485
Cu
72
Cl
-255.994
486
Cu
72
Ar
-252.157
487
Cu
72
H
-255.612
488
Cu
72
He
-252.135
489
Cu
72
Li
-254.723
490
BeCu
72
-255.208
491
Cu
72
B
-257.491
492
Cu
72
C
-258.897
493
Cu
72
N
-259.155
494
Cu
72
O
-258.532
495
Cu
72
F
-256.793
496
Cu
72
Ne
-252.153
497
Cu
72
Na
-254.227
498
Cu
72
Mg
-253.927
499
AlCu
72
-255.900
500
Cu
72
Si
-257.481
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