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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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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
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Age
✕
376
C
60
H
18
-592.156
53M
377
C
60
H
18
-593.280
53M
378
C
60
H
18
-592.968
53M
379
C
60
H
18
-595.165
53M
380
C
60
H
18
-587.047
53M
381
C
60
H
18
-593.795
53M
382
C
60
H
18
-594.246
53M
383
C
60
H
18
-598.422
53M
384
C
60
H
18
-595.617
53M
385
C
60
H
18
-594.888
53M
386
C
60
H
18
-592.692
53M
387
C
60
H
18
-596.999
53M
388
C
60
H
18
-592.241
53M
389
C
60
H
18
-591.944
53M
390
C
60
H
18
-594.254
53M
391
C
60
H
18
-593.916
53M
392
C
60
H
18
-594.042
53M
393
C
60
H
18
-590.727
53M
394
C
60
H
18
-586.636
53M
395
C
60
H
18
-593.529
53M
396
C
60
H
18
-596.708
53M
397
C
60
H
18
-592.415
53M
398
C
60
H
18
-591.232
53M
399
C
60
H
18
-593.669
53M
400
C
60
H
18
-592.219
53M
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