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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 376-400 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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200
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ID
✕
Formula
✕
Energy
✕
376
C
60
H
24
-619.374
377
C
60
H
24
-618.896
378
C
60
H
24
-607.830
379
C
60
H
24
-611.516
380
C
60
H
24
-611.375
381
C
60
H
24
-619.271
382
C
60
H
24
-619.167
383
C
60
H
24
-619.430
384
C
60
H
24
-619.386
385
C
60
H
24
-620.258
386
C
60
H
24
-606.092
387
C
60
H
24
-609.847
388
C
60
H
24
-607.376
389
C
60
H
24
-605.382
390
C
60
H
24
-607.414
391
C
60
H
24
-607.632
392
C
60
H
24
-618.909
393
C
60
H
24
-618.878
394
C
60
H
24
-618.679
395
C
60
H
24
-619.493
396
C
60
H
24
-607.326
397
C
60
H
24
-618.539
398
C
60
H
24
-619.238
399
C
60
H
24
-606.051
400
C
60
H
24
-620.592
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