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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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Volume
✕
376
C
60
H
18
-592.156
8000.000
377
C
60
H
18
-593.280
8000.000
378
C
60
H
18
-592.968
8000.000
379
C
60
H
18
-595.165
8000.000
380
C
60
H
18
-587.047
8000.000
381
C
60
H
18
-593.795
8000.000
382
C
60
H
18
-594.246
8000.000
383
C
60
H
18
-598.422
8000.000
384
C
60
H
18
-595.617
8000.000
385
C
60
H
18
-594.888
8000.000
386
C
60
H
18
-592.692
8000.000
387
C
60
H
18
-596.999
8000.000
388
C
60
H
18
-592.241
8000.000
389
C
60
H
18
-591.944
8000.000
390
C
60
H
18
-594.254
8000.000
391
C
60
H
18
-593.916
8000.000
392
C
60
H
18
-594.042
8000.000
393
C
60
H
18
-590.727
8000.000
394
C
60
H
18
-586.636
8000.000
395
C
60
H
18
-593.529
8000.000
396
C
60
H
18
-596.708
8000.000
397
C
60
H
18
-592.415
8000.000
398
C
60
H
18
-591.232
8000.000
399
C
60
H
18
-593.669
8000.000
400
C
60
H
18
-592.219
8000.000
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