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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 576-31 out of 31
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last_column file
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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Uniqe row ID (id)
Number of atoms (natoms)
Rows: 25
10
25
50
100
200
atom_E
✕
distance
✕
Energy
✕
Dipole_val
✕
ads_E
✕
Volume
✕
plane_index
✕
PBC
✕
Mass
✕
Username
✕
Magnetic moment
✕
Age
✕
ads_site
✕
Maximum stress
✕
str_E
✕
slab_E
✕
-0.025
4.003
-192.880
-0.041
-0.009
1730.483
111
TTT
17285.869
hecc
-0.000
13M
1b
0.007
-192.880
-192.845
-1.117
1.519
-195.885
0.281
-1.923
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.007
-195.885
-192.845
0.002
3.707
-192.846
-0.019
-0.003
1730.483
111
TTT
17285.869
hecc
0.000
13M
0t
0.007
-192.846
-192.845
-0.299
2.080
-195.366
-3.579
-2.222
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.008
-195.366
-192.845
-0.039
1.533
-194.841
-0.919
-1.956
1730.483
111
TTT
17285.869
hecc
0.000
13M
0t
0.008
-194.841
-192.845
-0.349
1.497
-196.257
0.323
-3.063
1730.483
111
TTT
17285.869
hecc
0.000
13M
0t
0.007
-196.257
-192.845
-1.248
1.476
-197.311
0.960
-3.219
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.008
-197.311
-192.845
-3.124
1.581
-197.708
1.474
-1.739
1730.483
111
TTT
17285.869
hecc
0.005
13M
0t
0.007
-197.708
-192.845
-1.533
1.643
-197.707
1.815
-3.329
1730.483
111
TTT
17285.869
hecc
0.000
13M
0t
0.007
-197.707
-192.845
-0.424
1.854
-197.040
1.950
-3.771
1730.483
111
TTT
17285.869
hecc
0.000
13M
0t
0.006
-197.040
-192.845
-0.013
3.559
-192.865
-0.016
-0.007
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.007
-192.865
-192.845
-0.225
2.403
-194.968
-4.587
-1.898
1730.483
111
TTT
17285.869
hecc
0.000
13M
0t
0.008
-194.968
-192.845
-0.004
2.052
-194.352
-2.541
-1.504
1730.483
111
TTT
17285.869
hecc
0.000
13M
0t
0.008
-194.352
-192.845
-0.295
1.947
-195.938
-0.969
-2.799
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.007
-195.938
-192.845
-0.830
1.736
-197.142
0.022
-3.467
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.008
-197.142
-192.845
-1.888
1.610
-197.546
0.571
-2.813
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.008
-197.546
-192.845
-0.945
1.800
-197.153
1.109
-3.363
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.008
-197.153
-192.845
-0.243
2.184
-196.079
1.499
-2.991
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.006
-196.079
-192.845
-0.025
3.846
-192.878
-0.070
-0.007
1730.483
111
TTT
17285.869
hecc
-0.000
13M
0t
0.007
-192.878
-192.845
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