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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 501-8 out of 8
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
atom_E
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum stress
✕
str_E
✕
Age
✕
Calculator
✕
Maximum force
✕
Charge
✕
Username
✕
PBC
✕
501
Cu
72
P
0.009
-258.140
15M
vasp
0.007
0.000
hecc
TTT
502
Cu
72
S
0.008
-257.602
15M
vasp
0.005
0.000
hecc
TTT
503
Cu
72
Cl
0.009
-255.817
15M
vasp
0.009
0.000
hecc
TTT
504
Cu
72
Ar
0.009
-252.163
15M
vasp
0.011
0.000
hecc
TTT
505
Cu
72
H
0.009
-255.116
15M
vasp
0.006
0.000
hecc
TTT
506
Cu
72
He
0.010
-252.122
15M
vasp
0.009
0.000
hecc
TTT
507
Cu
72
Li
0.010
-254.178
15M
vasp
0.004
0.000
hecc
TTT
508
BeCu
72
0.009
-253.474
15M
vasp
0.013
0.000
hecc
TTT
509
Cu
72
B
0.010
-255.137
15M
vasp
0.008
0.000
hecc
TTT
510
Cu
72
C
0.010
-256.266
15M
vasp
0.010
0.000
hecc
TTT
511
Cu
72
N
0.010
-256.842
15M
vasp
0.009
0.000
hecc
TTT
512
Cu
72
O
0.009
-257.085
15M
vasp
0.007
0.000
hecc
TTT
513
Cu
72
F
0.009
-256.591
15M
vasp
0.010
0.000
hecc
TTT
514
Cu
72
Ne
0.010
-252.138
15M
vasp
0.007
0.000
hecc
TTT
515
Cu
72
Na
0.010
-253.859
15M
vasp
0.009
0.000
hecc
TTT
516
Cu
72
Mg
0.009
-253.063
15M
vasp
0.006
0.000
hecc
TTT
517
AlCu
72
0.010
-254.732
15M
vasp
0.010
0.000
hecc
TTT
518
Cu
72
Si
0.010
-255.804
15M
vasp
0.013
0.000
hecc
TTT
519
Cu
72
P
0.010
-256.307
15M
vasp
0.008
0.000
hecc
TTT
520
Cu
72
S
0.009
-256.293
15M
vasp
0.009
0.000
hecc
TTT
521
Cu
72
Cl
0.009
-255.574
15M
vasp
0.006
0.000
hecc
TTT
522
Cu
72
Ar
0.010
-252.148
15M
vasp
0.008
0.000
hecc
TTT
523
Cu
54
H
0.007
-196.524
15M
vasp
0.005
0.000
hecc
TTT
524
Cu
54
He
0.007
-192.846
15M
vasp
0.010
0.000
hecc
TTT
525
Cu
54
Li
0.008
-195.478
15M
vasp
0.006
0.000
hecc
TTT
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