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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 551-31 out of 31
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ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Number of atoms (natoms)
slab_E
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
atom_E
✕
distance
✕
Energy
✕
Dipole_val
✕
ads_E
✕
Volume
✕
plane_index
✕
PBC
✕
Mass
✕
Username
✕
Magnetic moment
✕
-0.225
2.376
-195.024
-4.502
-1.954
1730.483
111
TTT
17285.869
hecc
-0.000
-0.004
2.025
-194.556
-2.595
-1.707
1730.483
111
TTT
17285.869
hecc
-0.000
-0.295
1.820
-196.324
-1.006
-3.184
1730.483
111
TTT
17285.869
hecc
0.000
-0.830
1.670
-197.777
0.043
-4.102
1730.483
111
TTT
17285.869
hecc
0.000
-1.888
1.593
-198.547
0.624
-3.815
1730.483
111
TTT
17285.869
hecc
0.000
-0.945
1.602
-198.308
0.764
-4.518
1730.483
111
TTT
17285.869
hecc
0.000
-0.243
1.841
-196.481
0.388
-3.393
1730.483
111
TTT
17285.869
hecc
-0.000
-0.025
3.920
-192.878
-0.053
-0.008
1730.483
111
TTT
17285.869
hecc
0.000
-1.120
0.916
-196.523
0.014
-2.559
1730.483
111
TTT
17285.869
hecc
-0.000
0.002
3.776
-192.846
-0.017
-0.003
1730.483
111
TTT
17285.869
hecc
0.000
-0.299
2.025
-195.466
-3.370
-2.322
1730.483
111
TTT
17285.869
hecc
0.000
-0.039
1.308
-195.474
-0.736
-2.589
1730.483
111
TTT
17285.869
hecc
-0.000
-0.349
0.834
-197.691
0.322
-4.498
1730.483
111
TTT
17285.869
hecc
0.000
-1.250
0.665
-199.256
0.460
-5.161
1730.483
111
TTT
17285.869
hecc
0.000
-3.120
0.958
-199.896
0.716
-3.931
1730.483
111
TTT
17285.869
hecc
-0.000
-1.530
1.073
-199.469
0.781
-5.094
1730.483
111
TTT
17285.869
hecc
-0.000
-0.424
1.409
-197.505
0.687
-4.236
1730.483
111
TTT
17285.869
hecc
0.000
-0.013
3.657
-192.866
-0.008
-0.008
1730.483
111
TTT
17285.869
hecc
0.000
-0.225
2.384
-195.018
-4.513
-1.948
1730.483
111
TTT
17285.869
hecc
-0.000
-0.004
1.991
-194.540
-2.577
-1.691
1730.483
111
TTT
17285.869
hecc
0.000
-0.295
1.820
-196.341
-0.999
-3.201
1730.483
111
TTT
17285.869
hecc
0.000
-0.830
1.654
-197.812
0.034
-4.137
1730.483
111
TTT
17285.869
hecc
-0.000
-1.890
1.585
-198.588
0.602
-3.853
1730.483
111
TTT
17285.869
hecc
-0.000
-0.945
1.587
-198.347
0.738
-4.557
1730.483
111
TTT
17285.869
hecc
-0.000
-0.243
1.895
-196.406
0.581
-3.318
1730.483
111
TTT
17285.869
hecc
0.000
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