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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
18
-592.156
377
C
60
H
18
-593.280
378
C
60
H
18
-592.968
379
C
60
H
18
-595.165
380
C
60
H
18
-587.047
381
C
60
H
18
-593.795
382
C
60
H
18
-594.246
383
C
60
H
18
-598.422
384
C
60
H
18
-595.617
385
C
60
H
18
-594.888
386
C
60
H
18
-592.692
387
C
60
H
18
-596.999
388
C
60
H
18
-592.241
389
C
60
H
18
-591.944
390
C
60
H
18
-594.254
391
C
60
H
18
-593.916
392
C
60
H
18
-594.042
393
C
60
H
18
-590.727
394
C
60
H
18
-586.636
395
C
60
H
18
-593.529
396
C
60
H
18
-596.708
397
C
60
H
18
-592.415
398
C
60
H
18
-591.232
399
C
60
H
18
-593.669
400
C
60
H
18
-592.219
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