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SAGAR
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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 301-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
Mass
✕
Charge
✕
301
C
60
H
18
0.000
0.024
738.804
0.000
302
C
60
H
18
0.000
0.014
738.804
0.000
303
C
60
H
18
0.000
0.011
738.804
0.000
304
C
60
H
18
0.000
0.021
738.804
0.000
305
C
60
H
18
0.000
0.033
738.804
0.000
306
C
60
H
18
0.000
0.010
738.804
0.000
307
C
60
H
18
0.000
0.009
738.804
0.000
308
C
60
H
18
0.000
0.017
738.804
0.000
309
C
60
H
18
0.000
0.007
738.804
0.000
310
C
60
H
18
0.000
0.010
738.804
0.000
311
C
60
H
18
0.000
0.009
738.804
0.000
312
C
60
H
18
0.000
0.009
738.804
0.000
313
C
60
H
18
0.000
0.008
738.804
0.000
314
C
60
H
18
0.000
0.008
738.804
0.000
315
C
60
H
18
0.000
0.008
738.804
0.000
316
C
60
H
18
0.000
0.010
738.804
0.000
317
C
60
H
18
0.000
0.010
738.804
0.000
318
C
60
H
18
0.000
0.016
738.804
0.000
319
C
60
H
18
0.000
0.012
738.804
0.000
320
C
60
H
18
0.000
0.012
738.804
0.000
321
C
60
H
18
0.000
0.009
738.804
0.000
322
C
60
H
18
0.000
0.010
738.804
0.000
323
C
60
H
18
0.000
0.009
738.804
0.000
324
C
60
H
18
0.001
0.258
738.804
0.000
325
C
60
H
18
0.000
0.456
738.804
0.000
326
C
60
H
18
0.001
0.348
738.804
0.000
327
C
60
H
18
0.001
0.334
738.804
0.000
328
C
60
H
18
0.000
0.239
738.804
0.000
329
C
60
H
18
0.000
0.145
738.804
0.000
330
C
60
H
18
0.000
0.054
738.804
0.000
331
C
60
H
18
0.000
0.029
738.804
0.000
332
C
60
H
18
0.000
0.051
738.804
0.000
333
C
60
H
18
0.000
0.101
738.804
0.000
334
C
60
H
18
0.000
0.229
738.804
0.000
335
C
60
H
18
0.001
0.372
738.804
0.000
336
C
60
H
18
0.000
0.253
738.804
0.000
337
C
60
H
18
0.000
0.024
738.804
0.000
338
C
60
H
18
0.000
0.008
738.804
0.000
339
C
60
H
18
0.000
0.018
738.804
0.000
340
C
60
H
18
0.000
0.012
738.804
0.000
341
C
60
H
18
0.000
0.011
738.804
0.000
342
C
60
H
18
0.000
0.014
738.804
0.000
343
C
60
H
18
0.000
0.016
738.804
0.000
344
C
60
H
18
0.000
0.030
738.804
0.000
345
C
60
H
18
0.000
0.010
738.804
0.000
346
C
60
H
18
0.000
0.008
738.804
0.000
347
C
60
H
18
0.000
0.007
738.804
0.000
348
C
60
H
18
0.000
0.022
738.804
0.000
349
C
60
H
18
0.000
0.010
738.804
0.000
350
C
60
H
18
0.000
0.017
738.804
0.000
351
C
60
H
18
0.000
0.010
738.804
0.000
352
C
60
H
18
0.000
0.012
738.804
0.000
353
C
60
H
18
0.000
0.009
738.804
0.000
354
C
60
H
18
0.000
0.009
738.804
0.000
355
C
60
H
18
0.000
0.016
738.804
0.000
356
C
60
H
18
0.000
0.009
738.804
0.000
357
C
60
H
18
0.000
0.015
738.804
0.000
358
C
60
H
18
0.000
0.013
738.804
0.000
359
C
60
H
18
0.000
0.013
738.804
0.000
360
C
60
H
18
0.000
0.011
738.804
0.000
361
C
60
H
18
0.000
0.009
738.804
0.000
362
C
60
H
18
0.000
0.010
738.804
0.000
363
C
60
H
18
0.000
0.009
738.804
0.000
364
C
60
H
18
0.000
0.010
738.804
0.000
365
C
60
H
18
0.000
0.008
738.804
0.000
366
C
60
H
18
0.000
0.009
738.804
0.000
367
C
60
H
18
0.000
0.016
738.804
0.000
368
C
60
H
18
0.000
0.020
738.804
0.000
369
C
60
H
18
0.000
0.012
738.804
0.000
370
C
60
H
18
0.000
0.014
738.804
0.000
371
C
60
H
18
0.000
0.009
738.804
0.000
372
C
60
H
18
0.000
0.013
738.804
0.000
373
C
60
H
18
0.000
0.014
738.804
0.000
374
C
60
H
18
0.000
0.017
738.804
0.000
375
C
60
H
18
0.000
0.010
738.804
0.000
376
C
60
H
18
0.000
0.009
738.804
0.000
377
C
60
H
18
0.000
0.020
738.804
0.000
378
C
60
H
18
0.000
0.010
738.804
0.000
379
C
60
H
18
0.000
0.013
738.804
0.000
380
C
60
H
18
0.000
0.021
738.804
0.000
381
C
60
H
18
0.000
0.008
738.804
0.000
382
C
60
H
18
0.000
0.013
738.804
0.000
383
C
60
H
18
0.000
0.014
738.804
0.000
384
C
60
H
18
0.000
0.015
738.804
0.000
385
C
60
H
18
0.000
0.022
738.804
0.000
386
C
60
H
18
0.000
0.008
738.804
0.000
387
C
60
H
18
0.000
0.010
738.804
0.000
388
C
60
H
18
0.000
0.009
738.804
0.000
389
C
60
H
18
0.000
0.019
738.804
0.000
390
C
60
H
18
0.000
0.017
738.804
0.000
391
C
60
H
18
0.000
0.017
738.804
0.000
392
C
60
H
18
0.000
0.007
738.804
0.000
393
C
60
H
18
0.000
0.014
738.804
0.000
394
C
60
H
18
0.000
0.010
738.804
0.000
395
C
60
H
18
0.000
0.010
738.804
0.000
396
C
60
H
18
0.000
0.020
738.804
0.000
397
C
60
H
18
0.000
0.008
738.804
0.000
398
C
60
H
18
0.000
0.011
738.804
0.000
399
C
60
H
18
0.000
0.008
738.804
0.000
400
C
60
H
18
0.000
0.018
738.804
0.000
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