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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 526-31 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
✕
-0.039
1.451
-195.504
-0.793
-2.619
1730.483
111
TTT
17285.869
hecc
0.000
-0.349
1.151
-197.683
0.375
-4.490
1730.483
111
TTT
17285.869
hecc
-0.000
-1.250
0.969
-199.306
0.645
-5.211
1730.483
111
TTT
17285.869
hecc
-0.000
-3.120
0.961
-199.897
0.716
-3.932
1730.483
111
TTT
17285.869
hecc
-0.000
-1.530
1.074
-199.470
0.779
-5.095
1730.483
111
TTT
17285.869
hecc
-0.000
-0.424
1.412
-197.506
0.691
-4.237
1730.483
111
TTT
17285.869
hecc
0.000
-0.013
3.642
-192.866
-0.008
-0.008
1730.483
111
TTT
17285.869
hecc
-0.000
-0.225
2.382
-195.024
-4.509
-1.954
1730.483
111
TTT
17285.869
hecc
0.000
-0.004
2.028
-194.558
-2.586
-1.709
1730.483
111
TTT
17285.869
hecc
-0.000
-0.295
1.816
-196.341
-0.999
-3.201
1730.483
111
TTT
17285.869
hecc
-0.000
-0.830
1.653
-197.812
0.033
-4.137
1730.483
111
TTT
17285.869
hecc
-0.000
-1.890
1.587
-198.589
0.599
-3.854
1730.483
111
TTT
17285.869
hecc
-0.000
-0.945
1.587
-198.348
0.730
-4.558
1730.483
111
TTT
17285.869
hecc
-0.000
-0.243
1.825
-196.487
0.342
-3.399
1730.483
111
TTT
17285.869
hecc
-0.000
-0.025
3.872
-192.878
-0.060
-0.007
1730.483
111
TTT
17285.869
hecc
0.000
-1.117
0.924
-196.520
0.018
-2.558
1730.483
111
TTT
17285.869
hecc
-0.000
0.002
3.741
-192.846
-0.018
-0.003
1730.483
111
TTT
17285.869
hecc
-0.000
-0.299
2.030
-195.476
-3.363
-2.332
1730.483
111
TTT
17285.869
hecc
0.000
-0.039
1.445
-195.497
-0.802
-2.613
1730.483
111
TTT
17285.869
hecc
0.000
-0.349
1.126
-197.667
0.352
-4.474
1730.483
111
TTT
17285.869
hecc
0.000
-1.248
0.945
-199.261
0.620
-5.168
1730.483
111
TTT
17285.869
hecc
-0.000
-3.124
0.958
-199.816
0.718
-3.847
1730.483
111
TTT
17285.869
hecc
0.000
-1.533
1.094
-199.380
0.820
-5.003
1730.483
111
TTT
17285.869
hecc
0.000
-0.424
1.440
-197.474
0.747
-4.205
1730.483
111
TTT
17285.869
hecc
0.000
-0.013
3.613
-192.866
-0.010
-0.008
1730.483
111
TTT
17285.869
hecc
0.000
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