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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 551-575 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Maximum force (fmax)
Chemical formula (formula)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Charge
✕
distance
✕
PBC
✕
Energy
✕
Magnetic moment
✕
slab_E
✕
551
0.000
2.376
TTT
-195.024
-0.000
-192.845
552
0.000
2.025
TTT
-194.556
-0.000
-192.845
553
0.000
1.820
TTT
-196.324
0.000
-192.845
554
0.000
1.670
TTT
-197.777
0.000
-192.845
555
0.000
1.593
TTT
-198.547
0.000
-192.845
556
0.000
1.602
TTT
-198.308
0.000
-192.845
557
0.000
1.841
TTT
-196.481
-0.000
-192.845
558
0.000
3.920
TTT
-192.878
0.000
-192.845
559
0.000
0.916
TTT
-196.523
-0.000
-192.845
560
0.000
3.776
TTT
-192.846
0.000
-192.845
561
0.000
2.025
TTT
-195.466
0.000
-192.845
562
0.000
1.308
TTT
-195.474
-0.000
-192.845
563
0.000
0.834
TTT
-197.691
0.000
-192.845
564
0.000
0.665
TTT
-199.256
0.000
-192.845
565
0.000
0.958
TTT
-199.896
-0.000
-192.845
566
0.000
1.073
TTT
-199.469
-0.000
-192.845
567
0.000
1.409
TTT
-197.505
0.000
-192.845
568
0.000
3.657
TTT
-192.866
0.000
-192.845
569
0.000
2.384
TTT
-195.018
-0.000
-192.845
570
0.000
1.991
TTT
-194.540
0.000
-192.845
571
0.000
1.820
TTT
-196.341
0.000
-192.845
572
0.000
1.654
TTT
-197.812
-0.000
-192.845
573
0.000
1.585
TTT
-198.588
-0.000
-192.845
574
0.000
1.587
TTT
-198.347
-0.000
-192.845
575
0.000
1.895
TTT
-196.406
0.000
-192.845
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