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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)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Energy
✕
PBC
✕
perms_num
✕
376
C
60
H
18
mse-gucc
-592.156
TTT
1
377
C
60
H
18
mse-gucc
-593.280
TTT
2
378
C
60
H
18
mse-gucc
-592.968
TTT
2
379
C
60
H
18
mse-gucc
-595.165
TTT
2
380
C
60
H
18
mse-gucc
-587.047
TTT
2
381
C
60
H
18
mse-gucc
-593.795
TTT
2
382
C
60
H
18
mse-gucc
-594.246
TTT
2
383
C
60
H
18
mse-gucc
-598.422
TTT
1
384
C
60
H
18
mse-gucc
-595.617
TTT
1
385
C
60
H
18
mse-gucc
-594.888
TTT
1
386
C
60
H
18
mse-gucc
-592.692
TTT
2
387
C
60
H
18
mse-gucc
-596.999
TTT
1
388
C
60
H
18
mse-gucc
-592.241
TTT
2
389
C
60
H
18
mse-gucc
-591.944
TTT
1
390
C
60
H
18
mse-gucc
-594.254
TTT
1
391
C
60
H
18
mse-gucc
-593.916
TTT
2
392
C
60
H
18
mse-gucc
-594.042
TTT
1
393
C
60
H
18
mse-gucc
-590.727
TTT
2
394
C
60
H
18
mse-gucc
-586.636
TTT
1
395
C
60
H
18
mse-gucc
-593.529
TTT
2
396
C
60
H
18
mse-gucc
-596.708
TTT
1
397
C
60
H
18
mse-gucc
-592.415
TTT
2
398
C
60
H
18
mse-gucc
-591.232
TTT
2
399
C
60
H
18
mse-gucc
-593.669
TTT
2
400
C
60
H
18
mse-gucc
-592.219
TTT
2
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