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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 351-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum force
✕
Maximum stress
✕
Mass
✕
Energy
✕
Number of atoms
✕
Charge
✕
351
C
60
H
24
8000.000
0.010
0.000
744.852
-607.766
84
0.000
352
C
60
H
24
8000.000
0.090
0.000
744.852
-604.622
84
0.000
353
C
60
H
24
8000.000
0.094
0.000
744.852
-609.753
84
0.000
354
C
60
H
24
8000.000
0.015
0.000
744.852
-606.873
84
0.000
355
C
60
H
24
8000.000
0.259
0.000
744.852
-600.788
84
0.000
356
C
60
H
24
8000.000
0.183
0.000
744.852
-601.061
84
0.000
357
C
60
H
24
8000.000
0.013
0.000
744.852
-607.804
84
0.000
358
C
60
H
24
8000.000
0.207
0.000
744.852
-604.691
84
0.000
359
C
60
H
24
8000.000
0.180
0.000
744.852
-607.130
84
0.000
360
C
60
H
24
8000.000
0.072
0.000
744.852
-606.809
84
0.000
361
C
60
H
24
8000.000
0.015
0.000
744.852
-605.172
84
0.000
362
C
60
H
24
8000.000
0.016
0.000
744.852
-619.681
84
0.000
363
C
60
H
24
8000.000
0.019
0.000
744.852
-618.890
84
0.000
364
C
60
H
24
8000.000
0.021
0.000
744.852
-618.080
84
0.000
365
C
60
H
24
8000.000
0.033
0.000
744.852
-618.923
84
0.000
366
C
60
H
24
8000.000
0.017
0.000
744.852
-618.820
84
0.000
367
C
60
H
24
8000.000
0.020
0.000
744.852
-618.175
84
0.000
368
C
60
H
24
8000.000
0.031
0.000
744.852
-615.016
84
0.000
369
C
60
H
24
8000.000
0.011
0.000
744.852
-610.618
84
0.000
370
C
60
H
24
8000.000
0.014
0.000
744.852
-610.667
84
0.000
371
C
60
H
24
8000.000
0.011
0.000
744.852
-608.266
84
0.000
372
C
60
H
24
8000.000
0.009
0.000
744.852
-621.275
84
0.000
373
C
60
H
24
8000.000
0.006
0.000
744.852
-612.210
84
0.000
374
C
60
H
24
8000.000
0.016
0.000
744.852
-611.519
84
0.000
375
C
60
H
24
8000.000
0.009
0.000
744.852
-619.229
84
0.000
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