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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)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 100
10
25
50
100
200
↓
ID
✕
Formula
✕
perms_num
✕
Maximum force
✕
301
C
60
H
18
1
0.024
302
C
60
H
18
1
0.014
303
C
60
H
18
2
0.011
304
C
60
H
18
2
0.021
305
C
60
H
18
2
0.033
306
C
60
H
18
2
0.010
307
C
60
H
18
1
0.009
308
C
60
H
18
2
0.017
309
C
60
H
18
1
0.007
310
C
60
H
18
1
0.010
311
C
60
H
18
2
0.009
312
C
60
H
18
1
0.009
313
C
60
H
18
2
0.008
314
C
60
H
18
2
0.008
315
C
60
H
18
2
0.008
316
C
60
H
18
2
0.010
317
C
60
H
18
1
0.010
318
C
60
H
18
2
0.016
319
C
60
H
18
2
0.012
320
C
60
H
18
2
0.012
321
C
60
H
18
2
0.009
322
C
60
H
18
1
0.010
323
C
60
H
18
2
0.009
324
C
60
H
18
1
0.258
325
C
60
H
18
2
0.456
326
C
60
H
18
1
0.348
327
C
60
H
18
2
0.334
328
C
60
H
18
1
0.239
329
C
60
H
18
2
0.145
330
C
60
H
18
2
0.054
331
C
60
H
18
1
0.029
332
C
60
H
18
1
0.051
333
C
60
H
18
2
0.101
334
C
60
H
18
1
0.229
335
C
60
H
18
2
0.372
336
C
60
H
18
2
0.253
337
C
60
H
18
1
0.024
338
C
60
H
18
2
0.008
339
C
60
H
18
1
0.018
340
C
60
H
18
1
0.012
341
C
60
H
18
2
0.011
342
C
60
H
18
2
0.014
343
C
60
H
18
1
0.016
344
C
60
H
18
1
0.030
345
C
60
H
18
2
0.010
346
C
60
H
18
2
0.008
347
C
60
H
18
1
0.007
348
C
60
H
18
2
0.022
349
C
60
H
18
1
0.010
350
C
60
H
18
2
0.017
351
C
60
H
18
2
0.010
352
C
60
H
18
1
0.012
353
C
60
H
18
1
0.009
354
C
60
H
18
2
0.009
355
C
60
H
18
1
0.016
356
C
60
H
18
2
0.009
357
C
60
H
18
2
0.015
358
C
60
H
18
1
0.013
359
C
60
H
18
2
0.013
360
C
60
H
18
1
0.011
361
C
60
H
18
2
0.009
362
C
60
H
18
1
0.010
363
C
60
H
18
2
0.009
364
C
60
H
18
1
0.010
365
C
60
H
18
2
0.008
366
C
60
H
18
2
0.009
367
C
60
H
18
2
0.016
368
C
60
H
18
1
0.020
369
C
60
H
18
2
0.012
370
C
60
H
18
2
0.014
371
C
60
H
18
1
0.009
372
C
60
H
18
2
0.013
373
C
60
H
18
2
0.014
374
C
60
H
18
1
0.017
375
C
60
H
18
2
0.010
376
C
60
H
18
1
0.009
377
C
60
H
18
2
0.020
378
C
60
H
18
2
0.010
379
C
60
H
18
2
0.013
380
C
60
H
18
2
0.021
381
C
60
H
18
2
0.008
382
C
60
H
18
2
0.013
383
C
60
H
18
1
0.014
384
C
60
H
18
1
0.015
385
C
60
H
18
1
0.022
386
C
60
H
18
2
0.008
387
C
60
H
18
1
0.010
388
C
60
H
18
2
0.009
389
C
60
H
18
1
0.019
390
C
60
H
18
1
0.017
391
C
60
H
18
2
0.017
392
C
60
H
18
1
0.007
393
C
60
H
18
2
0.014
394
C
60
H
18
1
0.010
395
C
60
H
18
2
0.010
396
C
60
H
18
1
0.020
397
C
60
H
18
2
0.008
398
C
60
H
18
2
0.011
399
C
60
H
18
2
0.008
400
C
60
H
18
2
0.018
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