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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)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Mass
✕
Charge
✕
Energy
✕
perms_num
✕
376
17285.869
0.000
-592.156
1
377
17285.869
0.000
-593.280
2
378
17285.869
0.000
-592.968
2
379
17285.869
0.000
-595.165
2
380
17285.869
0.000
-587.047
2
381
17285.869
0.000
-593.795
2
382
17285.869
0.000
-594.246
2
383
17285.869
0.000
-598.422
1
384
17285.869
0.000
-595.617
1
385
17285.869
0.000
-594.888
1
386
17285.869
0.000
-592.692
2
387
17285.869
0.000
-596.999
1
388
17285.869
0.000
-592.241
2
389
17285.869
0.000
-591.944
1
390
17285.869
0.000
-594.254
1
391
17285.869
0.000
-593.916
2
392
17285.869
0.000
-594.042
1
393
17285.869
0.000
-590.727
2
394
17285.869
0.000
-586.636
1
395
17285.869
0.000
-593.529
2
396
17285.869
0.000
-596.708
1
397
17285.869
0.000
-592.415
2
398
17285.869
0.000
-591.232
2
399
17285.869
0.000
-593.669
2
400
17285.869
0.000
-592.219
2
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