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