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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
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 1-25 out of 31
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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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200
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ID
✕
Formula
✕
Energy
✕
414
C
60
H
24
-608.351
413
C
60
H
24
-607.283
412
C
60
H
24
-611.446
411
C
60
H
24
-621.263
410
C
60
H
24
-611.676
409
C
60
H
24
-618.090
408
C
60
H
24
-612.147
407
C
60
H
24
-610.036
406
C
60
H
24
-621.445
405
C
60
H
24
-621.388
404
C
60
H
24
-609.490
403
C
60
H
24
-609.181
402
C
60
H
24
-607.465
401
C
60
H
24
-607.569
400
C
60
H
24
-620.592
399
C
60
H
24
-606.051
398
C
60
H
24
-619.238
397
C
60
H
24
-618.539
396
C
60
H
24
-607.326
395
C
60
H
24
-619.493
394
C
60
H
24
-618.679
393
C
60
H
24
-618.878
392
C
60
H
24
-618.909
391
C
60
H
24
-607.632
390
C
60
H
24
-607.414
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