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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 426-450 out of 517
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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)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Energy
✕
426
C
60
H
36
0.000
-656.595
427
C
60
H
36
0.000
-657.171
428
C
60
H
36
0.000
-666.473
429
C
60
H
36
0.000
-666.682
430
C
60
H
36
0.000
-652.732
431
C
60
H
36
0.000
-653.037
432
C
60
H
36
0.000
-653.294
433
C
60
H
36
0.000
-664.365
434
C
60
H
36
0.000
-664.328
435
C
60
H
36
0.000
-664.616
436
C
60
H
36
0.000
-664.706
437
C
60
H
36
0.000
-652.390
438
C
60
H
36
0.000
-651.039
439
C
60
H
36
0.000
-656.002
440
C
60
H
36
0.000
-650.706
441
C
60
H
36
0.000
-653.339
442
C
60
H
36
0.000
-656.510
443
C
60
H
36
0.000
-650.382
444
C
60
H
36
0.000
-652.677
445
C
60
H
36
0.001
-649.783
446
C
60
H
36
0.001
-649.743
447
C
60
H
36
0.000
-656.897
448
C
60
H
36
0.000
-648.749
449
C
60
H
36
0.000
-647.746
450
C
60
H
36
0.000
-654.958
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