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MATLAB-code
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 501-525 out of 594
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last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Maximum stress
✕
Magnetic moment
✕
Energy
✕
Maximum force
✕
501
Cu
72
P
0.000
0.009
0.000
-258.140
0.007
502
Cu
72
S
0.000
0.008
0.000
-257.602
0.005
503
Cu
72
Cl
0.000
0.009
0.000
-255.817
0.009
504
Cu
72
Ar
0.000
0.009
0.000
-252.163
0.011
505
Cu
72
H
0.000
0.009
-0.000
-255.116
0.006
506
Cu
72
He
0.000
0.010
0.000
-252.122
0.009
507
Cu
72
Li
0.000
0.010
-0.000
-254.178
0.004
508
BeCu
72
0.000
0.009
-0.000
-253.474
0.013
509
Cu
72
B
0.000
0.010
-0.000
-255.137
0.008
510
Cu
72
C
0.000
0.010
-0.000
-256.266
0.010
511
Cu
72
N
0.000
0.010
-0.006
-256.842
0.009
512
Cu
72
O
0.000
0.009
0.000
-257.085
0.007
513
Cu
72
F
0.000
0.009
0.000
-256.591
0.010
514
Cu
72
Ne
0.000
0.010
-0.000
-252.138
0.007
515
Cu
72
Na
0.000
0.010
-0.000
-253.859
0.009
516
Cu
72
Mg
0.000
0.009
-0.000
-253.063
0.006
517
AlCu
72
0.000
0.010
-0.000
-254.732
0.010
518
Cu
72
Si
0.000
0.010
-0.000
-255.804
0.013
519
Cu
72
P
0.000
0.010
-0.000
-256.307
0.008
520
Cu
72
S
0.000
0.009
-0.000
-256.293
0.009
521
Cu
72
Cl
0.000
0.009
-0.000
-255.574
0.006
522
Cu
72
Ar
0.000
0.010
0.000
-252.148
0.008
523
Cu
54
H
0.000
0.007
-0.000
-196.524
0.005
524
Cu
54
He
0.000
0.007
-0.000
-192.846
0.010
525
Cu
54
Li
0.000
0.008
0.000
-195.478
0.006
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