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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)
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
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Maximum force
✕
376
C
60
H
18
-592.156
0.009
377
C
60
H
18
-593.280
0.020
378
C
60
H
18
-592.968
0.010
379
C
60
H
18
-595.165
0.013
380
C
60
H
18
-587.047
0.021
381
C
60
H
18
-593.795
0.008
382
C
60
H
18
-594.246
0.013
383
C
60
H
18
-598.422
0.014
384
C
60
H
18
-595.617
0.015
385
C
60
H
18
-594.888
0.022
386
C
60
H
18
-592.692
0.008
387
C
60
H
18
-596.999
0.010
388
C
60
H
18
-592.241
0.009
389
C
60
H
18
-591.944
0.019
390
C
60
H
18
-594.254
0.017
391
C
60
H
18
-593.916
0.017
392
C
60
H
18
-594.042
0.007
393
C
60
H
18
-590.727
0.014
394
C
60
H
18
-586.636
0.010
395
C
60
H
18
-593.529
0.010
396
C
60
H
18
-596.708
0.020
397
C
60
H
18
-592.415
0.008
398
C
60
H
18
-591.232
0.011
399
C
60
H
18
-593.669
0.008
400
C
60
H
18
-592.219
0.018
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