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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 526-550 out of 594
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Maximum force (fmax)
Chemical formula (formula)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Energy
✕
ads_site
✕
Charge
✕
Magnetic moment
✕
Mass
✕
PBC
✕
526
-195.504
2h
0.000
0.000
17285.869
TTT
527
-197.683
2h
0.000
-0.000
17285.869
TTT
528
-199.306
2h
0.000
-0.000
17285.869
TTT
529
-199.897
2h
0.000
-0.000
17285.869
TTT
530
-199.470
2h
0.000
-0.000
17285.869
TTT
531
-197.506
2h
0.000
0.000
17285.869
TTT
532
-192.866
2h
0.000
-0.000
17285.869
TTT
533
-195.024
2h
0.000
0.000
17285.869
TTT
534
-194.558
2h
0.000
-0.000
17285.869
TTT
535
-196.341
2h
0.000
-0.000
17285.869
TTT
536
-197.812
2h
0.000
-0.000
17285.869
TTT
537
-198.589
2h
0.000
-0.000
17285.869
TTT
538
-198.348
2h
0.000
-0.000
17285.869
TTT
539
-196.487
2h
0.000
-0.000
17285.869
TTT
540
-192.878
2h
0.000
0.000
17285.869
TTT
541
-196.520
3h
0.000
-0.000
17285.869
TTT
542
-192.846
3h
0.000
-0.000
17285.869
TTT
543
-195.476
3h
0.000
0.000
17285.869
TTT
544
-195.497
3h
0.000
0.000
17285.869
TTT
545
-197.667
3h
0.000
0.000
17285.869
TTT
546
-199.261
3h
0.000
-0.000
17285.869
TTT
547
-199.816
3h
0.000
0.000
17285.869
TTT
548
-199.380
3h
0.000
0.000
17285.869
TTT
549
-197.474
3h
0.000
0.000
17285.869
TTT
550
-192.866
3h
0.000
0.000
17285.869
TTT
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