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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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ads_E
Time since creation (age)
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Dipole_val
✕
atom_E
✕
Volume
✕
PBC
✕
ads_site
✕
slab_E
✕
Charge
✕
476
Cu
72
O
1.890
-1.533
2163.104
TTT
3b
-252.094
0.000
477
Cu
72
F
1.591
-0.424
2163.104
TTT
3b
-252.094
0.000
478
Cu
72
Ne
-0.016
-0.013
2163.104
TTT
3b
-252.094
0.000
479
Cu
72
Na
-5.565
-0.225
2163.104
TTT
3b
-252.094
0.000
480
Cu
72
Mg
-2.698
-0.004
2163.104
TTT
3b
-252.094
0.000
481
AlCu
72
-0.852
-0.295
2163.104
TTT
3b
-252.094
0.000
482
Cu
72
Si
0.401
-0.830
2163.104
TTT
3b
-252.094
0.000
483
Cu
72
P
1.385
-1.888
2163.104
TTT
3b
-252.094
0.000
484
Cu
72
S
1.900
-0.945
2163.104
TTT
3b
-252.094
0.000
485
Cu
72
Cl
1.457
-0.243
2163.104
TTT
3b
-252.094
0.000
486
Cu
72
Ar
-0.147
-0.025
2163.104
TTT
3b
-252.094
0.000
487
Cu
72
H
-0.111
-1.117
2163.104
TTT
1b
-252.094
0.000
488
Cu
72
He
-0.015
0.002
2163.104
TTT
1b
-252.094
0.000
489
Cu
72
Li
-2.438
-0.299
2163.104
TTT
1b
-252.094
0.000
490
BeCu
72
-0.095
-0.039
2163.104
TTT
1b
-252.094
0.000
491
Cu
72
B
0.372
-0.349
2163.104
TTT
1b
-252.094
0.000
492
Cu
72
C
0.376
-1.248
2163.104
TTT
1b
-252.094
0.000
493
Cu
72
N
0.377
-3.124
2163.104
TTT
1b
-252.094
0.000
494
Cu
72
O
0.408
-1.533
2163.104
TTT
1b
-252.094
0.000
495
Cu
72
F
1.134
-0.424
2163.104
TTT
1b
-252.094
0.000
496
Cu
72
Ne
-0.006
-0.013
2163.104
TTT
1b
-252.094
0.000
497
Cu
72
Na
-4.075
-0.225
2163.104
TTT
1b
-252.094
0.000
498
Cu
72
Mg
-1.810
-0.004
2163.104
TTT
1b
-252.094
0.000
499
AlCu
72
-0.206
-0.295
2163.104
TTT
1b
-252.094
0.000
500
Cu
72
Si
0.444
-0.830
2163.104
TTT
1b
-252.094
0.000
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