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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 426-414 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
426
C
60
H
36
0.084
mse-gucc
427
C
60
H
36
0.075
mse-gucc
428
C
60
H
36
0.017
mse-gucc
429
C
60
H
36
0.022
mse-gucc
430
C
60
H
36
0.023
mse-gucc
431
C
60
H
36
0.036
mse-gucc
432
C
60
H
36
0.014
mse-gucc
433
C
60
H
36
0.041
mse-gucc
434
C
60
H
36
0.040
mse-gucc
435
C
60
H
36
0.066
mse-gucc
436
C
60
H
36
0.039
mse-gucc
437
C
60
H
36
0.130
mse-gucc
438
C
60
H
36
0.062
mse-gucc
439
C
60
H
36
0.034
mse-gucc
440
C
60
H
36
0.032
mse-gucc
441
C
60
H
36
0.101
mse-gucc
442
C
60
H
36
0.053
mse-gucc
443
C
60
H
36
0.198
mse-gucc
444
C
60
H
36
0.062
mse-gucc
445
C
60
H
36
0.332
mse-gucc
446
C
60
H
36
0.246
mse-gucc
447
C
60
H
36
0.055
mse-gucc
448
C
60
H
36
0.043
mse-gucc
449
C
60
H
36
0.041
mse-gucc
450
C
60
H
36
0.119
mse-gucc
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