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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 351-375 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)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Energy
✕
351
C
60
H
18
TTT
-584.608
352
C
60
H
18
TTT
-585.291
353
C
60
H
18
TTT
-595.336
354
C
60
H
18
TTT
-592.997
355
C
60
H
18
TTT
-592.332
356
C
60
H
18
TTT
-592.643
357
C
60
H
18
TTT
-591.695
358
C
60
H
18
TTT
-591.313
359
C
60
H
18
TTT
-591.722
360
C
60
H
18
TTT
-596.061
361
C
60
H
18
TTT
-595.935
362
C
60
H
18
TTT
-594.487
363
C
60
H
18
TTT
-592.310
364
C
60
H
18
TTT
-595.446
365
C
60
H
18
TTT
-592.614
366
C
60
H
18
TTT
-596.785
367
C
60
H
18
TTT
-590.950
368
C
60
H
18
TTT
-594.910
369
C
60
H
18
TTT
-592.296
370
C
60
H
18
TTT
-589.547
371
C
60
H
18
TTT
-589.423
372
C
60
H
18
TTT
-592.674
373
C
60
H
18
TTT
-590.476
374
C
60
H
18
TTT
-592.437
375
C
60
H
18
TTT
-592.253
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