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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
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
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 401-594 out of 594
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VASP file
last_column file
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 200
10
25
50
100
200
↓
ID
✕
Magnetic moment
✕
plane_index
✕
ads_E
✕
401
0.000
100
-5.472
402
-0.000
100
-6.254
403
-0.000
100
-4.599
404
0.000
100
-5.385
405
-0.000
100
-4.264
406
0.000
100
0.022
407
0.000
100
-1.789
408
0.000
100
-1.648
409
0.000
100
-3.383
410
0.000
100
-4.613
411
0.000
100
-4.467
412
0.000
100
-5.035
413
0.000
100
-3.478
414
-0.000
100
0.020
415
0.000
100
-1.807
416
0.000
100
0.026
417
-0.000
100
-1.935
418
0.000
100
-1.588
419
-0.000
100
-2.910
420
0.000
100
-3.129
421
-0.000
100
-1.683
422
-0.000
100
-3.336
423
-0.000
100
-3.866
424
0.000
100
0.022
425
-0.000
100
-1.622
426
-0.000
100
-1.176
427
-0.000
100
-2.620
428
-0.000
100
-3.227
429
-0.000
100
-2.572
430
-0.000
100
-3.243
431
0.000
100
-3.050
432
0.000
100
0.020
433
-0.000
100
-2.300
434
-0.000
100
0.026
435
-0.000
100
-2.057
436
-0.000
100
-2.058
437
-0.000
100
-3.771
438
-0.000
100
-4.389
439
0.000
100
-3.143
440
0.000
100
-4.558
441
-0.000
100
-4.292
442
-0.000
100
0.022
443
0.000
100
-1.697
444
0.000
100
-1.365
445
-0.000
100
-2.893
446
-0.000
100
-3.756
447
-0.000
100
-3.368
448
-0.000
100
-4.102
449
-0.000
100
-3.397
450
-0.000
100
0.021
451
-0.000
110
-2.204
452
-0.000
110
-0.042
453
-0.000
110
-2.422
454
0.000
110
-3.294
455
-0.000
110
-5.359
456
-0.000
110
-5.870
457
0.000
110
-4.147
458
0.000
110
-4.973
459
0.000
110
-4.078
460
-0.000
110
-0.046
461
-0.000
110
-1.964
462
-0.000
110
-1.982
463
-0.000
110
-3.772
464
-0.000
110
-4.927
465
-0.000
110
-4.587
466
0.000
110
-4.939
467
-0.000
110
-3.364
468
0.000
110
-0.041
469
0.000
110
-2.449
470
-0.000
110
-0.043
471
0.000
110
-1.878
472
0.000
110
-1.807
473
0.000
110
-3.632
474
-0.000
110
-5.663
475
-0.000
110
-3.160
476
0.000
110
-4.736
477
0.000
110
-4.529
478
-0.000
110
-0.045
479
-0.000
110
-1.591
480
-0.000
110
-1.126
481
0.000
110
-2.578
482
0.000
110
-3.371
483
-0.000
110
-3.109
484
0.000
110
-4.158
485
0.000
110
-3.657
486
-0.000
110
-0.038
487
-0.000
110
-2.401
488
-0.000
110
-0.043
489
-0.000
110
-2.330
490
0.000
110
-3.075
491
0.000
110
-5.048
492
0.000
110
-5.556
493
0.000
110
-3.937
494
-0.000
110
-4.906
495
-0.000
110
-4.275
496
0.000
110
-0.046
497
-0.000
110
-1.908
498
0.000
110
-1.829
499
-0.000
110
-3.511
500
0.000
110
-4.557
501
0.000
110
-4.158
502
0.000
110
-4.563
503
0.000
110
-3.480
504
0.000
110
-0.043
505
-0.000
110
-1.905
506
0.000
110
-0.029
507
-0.000
110
-1.785
508
-0.000
110
-1.340
509
-0.000
110
-2.695
510
-0.000
110
-2.924
511
-0.006
110
-1.624
512
0.000
110
-3.458
513
0.000
110
-4.073
514
-0.000
110
-0.032
515
-0.000
110
-1.541
516
-0.000
110
-0.965
517
-0.000
110
-2.343
518
-0.000
110
-2.880
519
-0.000
110
-2.325
520
-0.000
110
-3.255
521
-0.000
110
-3.237
522
0.000
110
-0.028
523
-0.000
111
-2.559
524
-0.000
111
-0.002
525
0.000
111
-2.334
526
0.000
111
-2.619
527
-0.000
111
-4.490
528
-0.000
111
-5.211
529
-0.000
111
-3.932
530
-0.000
111
-5.095
531
0.000
111
-4.237
532
-0.000
111
-0.008
533
0.000
111
-1.954
534
-0.000
111
-1.709
535
-0.000
111
-3.201
536
-0.000
111
-4.137
537
-0.000
111
-3.854
538
-0.000
111
-4.558
539
-0.000
111
-3.399
540
0.000
111
-0.007
541
-0.000
111
-2.558
542
-0.000
111
-0.003
543
0.000
111
-2.332
544
0.000
111
-2.613
545
0.000
111
-4.474
546
-0.000
111
-5.168
547
0.000
111
-3.847
548
0.000
111
-5.003
549
0.000
111
-4.205
550
0.000
111
-0.008
551
-0.000
111
-1.954
552
-0.000
111
-1.707
553
0.000
111
-3.184
554
0.000
111
-4.102
555
0.000
111
-3.815
556
0.000
111
-4.518
557
-0.000
111
-3.393
558
0.000
111
-0.008
559
-0.000
111
-2.559
560
0.000
111
-0.003
561
0.000
111
-2.322
562
-0.000
111
-2.589
563
0.000
111
-4.498
564
0.000
111
-5.161
565
-0.000
111
-3.931
566
-0.000
111
-5.094
567
0.000
111
-4.236
568
0.000
111
-0.008
569
-0.000
111
-1.948
570
0.000
111
-1.691
571
0.000
111
-3.201
572
-0.000
111
-4.137
573
-0.000
111
-3.853
574
-0.000
111
-4.557
575
0.000
111
-3.318
576
-0.000
111
-0.009
577
-0.000
111
-1.923
578
0.000
111
-0.003
579
-0.000
111
-2.222
580
0.000
111
-1.956
581
0.000
111
-3.063
582
-0.000
111
-3.219
583
0.005
111
-1.739
584
0.000
111
-3.329
585
0.000
111
-3.771
586
-0.000
111
-0.007
587
0.000
111
-1.898
588
0.000
111
-1.504
589
-0.000
111
-2.799
590
-0.000
111
-3.467
591
-0.000
111
-2.813
592
-0.000
111
-3.363
593
-0.000
111
-2.991
594
-0.000
111
-0.007
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