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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 526-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Energy
✕
Username
✕
Maximum stress
✕
Magnetic moment
✕
526
-195.504
hecc
0.008
0.000
527
-197.683
hecc
0.006
-0.000
528
-199.306
hecc
0.006
-0.000
529
-199.897
hecc
0.005
-0.000
530
-199.470
hecc
0.005
-0.000
531
-197.506
hecc
0.006
0.000
532
-192.866
hecc
0.007
-0.000
533
-195.024
hecc
0.008
0.000
534
-194.558
hecc
0.007
-0.000
535
-196.341
hecc
0.007
-0.000
536
-197.812
hecc
0.006
-0.000
537
-198.589
hecc
0.006
-0.000
538
-198.348
hecc
0.006
-0.000
539
-196.487
hecc
0.006
-0.000
540
-192.878
hecc
0.007
0.000
541
-196.520
hecc
0.007
-0.000
542
-192.846
hecc
0.007
-0.000
543
-195.476
hecc
0.008
0.000
544
-195.497
hecc
0.007
0.000
545
-197.667
hecc
0.006
0.000
546
-199.261
hecc
0.005
-0.000
547
-199.816
hecc
0.005
0.000
548
-199.380
hecc
0.006
0.000
549
-197.474
hecc
0.006
0.000
550
-192.866
hecc
0.007
0.000
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