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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 301-18 out of 18
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 100
10
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200
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ID
✕
Formula
✕
Username
✕
301
C
60
H
24
mse-gucc
302
C
60
H
24
mse-gucc
303
C
60
H
24
mse-gucc
304
C
60
H
24
mse-gucc
305
C
60
H
24
mse-gucc
306
C
60
H
24
mse-gucc
307
C
60
H
24
mse-gucc
308
C
60
H
24
mse-gucc
309
C
60
H
24
mse-gucc
310
C
60
H
24
mse-gucc
311
C
60
H
24
mse-gucc
312
C
60
H
24
mse-gucc
313
C
60
H
24
mse-gucc
314
C
60
H
24
mse-gucc
315
C
60
H
24
mse-gucc
316
C
60
H
24
mse-gucc
317
C
60
H
24
mse-gucc
318
C
60
H
24
mse-gucc
319
C
60
H
24
mse-gucc
320
C
60
H
24
mse-gucc
321
C
60
H
24
mse-gucc
322
C
60
H
24
mse-gucc
323
C
60
H
24
mse-gucc
324
C
60
H
24
mse-gucc
325
C
60
H
24
mse-gucc
326
C
60
H
24
mse-gucc
327
C
60
H
24
mse-gucc
328
C
60
H
24
mse-gucc
329
C
60
H
24
mse-gucc
330
C
60
H
24
mse-gucc
331
C
60
H
24
mse-gucc
332
C
60
H
24
mse-gucc
333
C
60
H
24
mse-gucc
334
C
60
H
24
mse-gucc
335
C
60
H
24
mse-gucc
336
C
60
H
24
mse-gucc
337
C
60
H
24
mse-gucc
338
C
60
H
24
mse-gucc
339
C
60
H
24
mse-gucc
340
C
60
H
24
mse-gucc
341
C
60
H
24
mse-gucc
342
C
60
H
24
mse-gucc
343
C
60
H
24
mse-gucc
344
C
60
H
24
mse-gucc
345
C
60
H
24
mse-gucc
346
C
60
H
24
mse-gucc
347
C
60
H
24
mse-gucc
348
C
60
H
24
mse-gucc
349
C
60
H
24
mse-gucc
350
C
60
H
24
mse-gucc
351
C
60
H
24
mse-gucc
352
C
60
H
24
mse-gucc
353
C
60
H
24
mse-gucc
354
C
60
H
24
mse-gucc
355
C
60
H
24
mse-gucc
356
C
60
H
24
mse-gucc
357
C
60
H
24
mse-gucc
358
C
60
H
24
mse-gucc
359
C
60
H
24
mse-gucc
360
C
60
H
24
mse-gucc
361
C
60
H
24
mse-gucc
362
C
60
H
24
mse-gucc
363
C
60
H
24
mse-gucc
364
C
60
H
24
mse-gucc
365
C
60
H
24
mse-gucc
366
C
60
H
24
mse-gucc
367
C
60
H
24
mse-gucc
368
C
60
H
24
mse-gucc
369
C
60
H
24
mse-gucc
370
C
60
H
24
mse-gucc
371
C
60
H
24
mse-gucc
372
C
60
H
24
mse-gucc
373
C
60
H
24
mse-gucc
374
C
60
H
24
mse-gucc
375
C
60
H
24
mse-gucc
376
C
60
H
24
mse-gucc
377
C
60
H
24
mse-gucc
378
C
60
H
24
mse-gucc
379
C
60
H
24
mse-gucc
380
C
60
H
24
mse-gucc
381
C
60
H
24
mse-gucc
382
C
60
H
24
mse-gucc
383
C
60
H
24
mse-gucc
384
C
60
H
24
mse-gucc
385
C
60
H
24
mse-gucc
386
C
60
H
24
mse-gucc
387
C
60
H
24
mse-gucc
388
C
60
H
24
mse-gucc
389
C
60
H
24
mse-gucc
390
C
60
H
24
mse-gucc
391
C
60
H
24
mse-gucc
392
C
60
H
24
mse-gucc
393
C
60
H
24
mse-gucc
394
C
60
H
24
mse-gucc
395
C
60
H
24
mse-gucc
396
C
60
H
24
mse-gucc
397
C
60
H
24
mse-gucc
398
C
60
H
24
mse-gucc
399
C
60
H
24
mse-gucc
400
C
60
H
24
mse-gucc
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