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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 576-8 out of 8
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VASP file
last_column file
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ads_site
ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Number of atoms (natoms)
slab_E
Rows: 25
10
25
50
100
200
Age
✕
Maximum force
✕
atom_E
✕
str_E
✕
ads_E
✕
Maximum stress
✕
PBC
✕
Username
✕
Charge
✕
Dipole_val
✕
Volume
✕
Mass
✕
distance
✕
Magnetic moment
✕
plane_index
✕
13M
0.012
-0.025
-192.880
-0.009
0.007
TTT
hecc
0.000
-0.041
1730.483
17285.869
4.003
-0.000
111
13M
0.006
-1.117
-195.885
-1.923
0.007
TTT
hecc
0.000
0.281
1730.483
17285.869
1.519
-0.000
111
13M
0.009
0.002
-192.846
-0.003
0.007
TTT
hecc
0.000
-0.019
1730.483
17285.869
3.707
0.000
111
13M
0.008
-0.299
-195.366
-2.222
0.008
TTT
hecc
0.000
-3.579
1730.483
17285.869
2.080
-0.000
111
13M
0.008
-0.039
-194.841
-1.956
0.008
TTT
hecc
0.000
-0.919
1730.483
17285.869
1.533
0.000
111
13M
0.011
-0.349
-196.257
-3.063
0.007
TTT
hecc
0.000
0.323
1730.483
17285.869
1.497
0.000
111
13M
0.009
-1.248
-197.311
-3.219
0.008
TTT
hecc
0.000
0.960
1730.483
17285.869
1.476
-0.000
111
13M
0.479
-3.124
-197.708
-1.739
0.007
TTT
hecc
0.000
1.474
1730.483
17285.869
1.581
0.005
111
13M
0.007
-1.533
-197.707
-3.329
0.007
TTT
hecc
0.000
1.815
1730.483
17285.869
1.643
0.000
111
13M
0.010
-0.424
-197.040
-3.771
0.006
TTT
hecc
0.000
1.950
1730.483
17285.869
1.854
0.000
111
13M
0.009
-0.013
-192.865
-0.007
0.007
TTT
hecc
0.000
-0.016
1730.483
17285.869
3.559
-0.000
111
13M
0.009
-0.225
-194.968
-1.898
0.008
TTT
hecc
0.000
-4.587
1730.483
17285.869
2.403
0.000
111
13M
0.008
-0.004
-194.352
-1.504
0.008
TTT
hecc
0.000
-2.541
1730.483
17285.869
2.052
0.000
111
13M
0.007
-0.295
-195.938
-2.799
0.007
TTT
hecc
0.000
-0.969
1730.483
17285.869
1.947
-0.000
111
13M
0.008
-0.830
-197.142
-3.467
0.008
TTT
hecc
0.000
0.022
1730.483
17285.869
1.736
-0.000
111
13M
0.008
-1.888
-197.546
-2.813
0.008
TTT
hecc
0.000
0.571
1730.483
17285.869
1.610
-0.000
111
13M
0.009
-0.945
-197.153
-3.363
0.008
TTT
hecc
0.000
1.109
1730.483
17285.869
1.800
-0.000
111
13M
0.008
-0.243
-196.079
-2.991
0.006
TTT
hecc
0.000
1.499
1730.483
17285.869
2.184
-0.000
111
13M
0.010
-0.025
-192.878
-0.007
0.007
TTT
hecc
0.000
-0.070
1730.483
17285.869
3.846
-0.000
111
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