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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
perms_number
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 451-414 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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
Energy
✕
PBC
✕
451
C
60
H
36
-648.682
TTT
452
C
60
H
36
-648.632
TTT
453
C
60
H
36
-657.816
TTT
454
C
60
H
36
-648.839
TTT
455
C
60
H
36
-637.950
TTT
456
C
60
H
36
-637.280
TTT
457
C
60
H
36
-651.689
TTT
458
C
60
H
36
-647.178
TTT
459
C
60
H
36
-643.919
TTT
460
C
60
H
36
-651.207
TTT
461
C
60
H
36
-651.013
TTT
462
C
60
H
36
-651.023
TTT
463
C
60
H
36
-651.016
TTT
464
C
60
H
36
-636.392
TTT
465
C
60
H
36
-657.650
TTT
466
C
60
H
36
-656.318
TTT
467
C
60
H
36
-660.574
TTT
468
C
60
H
36
-659.185
TTT
469
C
60
H
36
-655.277
TTT
470
C
60
H
36
-662.269
TTT
471
C
60
H
36
-654.225
TTT
472
C
60
H
36
-654.071
TTT
473
C
60
H
36
-657.870
TTT
474
C
60
H
36
-651.772
TTT
475
C
60
H
36
-668.574
TTT
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