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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)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
perms_num
✕
Energy
✕
Username
✕
376
C
60
H
18
1
-592.156
mse-gucc
377
C
60
H
18
2
-593.280
mse-gucc
378
C
60
H
18
2
-592.968
mse-gucc
379
C
60
H
18
2
-595.165
mse-gucc
380
C
60
H
18
2
-587.047
mse-gucc
381
C
60
H
18
2
-593.795
mse-gucc
382
C
60
H
18
2
-594.246
mse-gucc
383
C
60
H
18
1
-598.422
mse-gucc
384
C
60
H
18
1
-595.617
mse-gucc
385
C
60
H
18
1
-594.888
mse-gucc
386
C
60
H
18
2
-592.692
mse-gucc
387
C
60
H
18
1
-596.999
mse-gucc
388
C
60
H
18
2
-592.241
mse-gucc
389
C
60
H
18
1
-591.944
mse-gucc
390
C
60
H
18
1
-594.254
mse-gucc
391
C
60
H
18
2
-593.916
mse-gucc
392
C
60
H
18
1
-594.042
mse-gucc
393
C
60
H
18
2
-590.727
mse-gucc
394
C
60
H
18
1
-586.636
mse-gucc
395
C
60
H
18
2
-593.529
mse-gucc
396
C
60
H
18
1
-596.708
mse-gucc
397
C
60
H
18
2
-592.415
mse-gucc
398
C
60
H
18
2
-591.232
mse-gucc
399
C
60
H
18
2
-593.669
mse-gucc
400
C
60
H
18
2
-592.219
mse-gucc
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