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MATLAB-code
ASE database
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age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
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
perms_num
perms_number
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 476-414 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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100
200
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ID
✕
Formula
✕
Energy
✕
476
C
60
H
36
-667.432
477
C
60
H
36
-667.874
478
C
60
H
36
-667.386
479
C
60
H
36
-667.464
480
C
60
H
36
-653.527
481
C
60
H
36
-650.888
482
C
60
H
36
-651.658
483
C
60
H
36
-651.641
484
C
60
H
36
-650.882
485
C
60
H
36
-650.827
486
C
60
H
36
-644.063
487
C
60
H
36
-638.696
488
C
60
H
36
-653.441
489
C
60
H
36
-653.225
490
C
60
H
36
-653.392
491
C
60
H
36
-651.803
492
C
60
H
36
-642.250
493
C
60
H
36
-652.469
494
C
60
H
36
-652.435
495
C
60
H
36
-649.312
496
C
60
H
36
-649.310
497
C
60
H
36
-654.865
498
C
60
H
36
-654.331
499
C
60
H
36
-650.370
500
C
60
H
36
-655.086
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