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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 501-8 out of 8
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VASP file
last_column file
Convex Diagram
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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
0.007
-1.888
-258.140
-4.158
0.009
TTT
hecc
0.000
0.631
2163.104
17285.869
0.877
0.000
110
13M
0.005
-0.945
-257.602
-4.563
0.008
TTT
hecc
0.000
0.628
2163.104
17285.869
0.983
0.000
110
13M
0.009
-0.243
-255.817
-3.480
0.009
TTT
hecc
0.000
1.060
2163.104
17285.869
1.583
0.000
110
13M
0.011
-0.025
-252.163
-0.043
0.009
TTT
hecc
0.000
-0.061
2163.104
17285.869
3.561
0.000
110
13M
0.006
-1.117
-255.116
-1.905
0.009
TTT
hecc
0.000
0.728
2163.104
17285.869
1.515
-0.000
110
13M
0.009
0.002
-252.122
-0.029
0.010
TTT
hecc
0.000
-0.030
2163.104
17285.869
3.582
0.000
110
13M
0.004
-0.299
-254.178
-1.785
0.010
TTT
hecc
0.000
-4.654
2163.104
17285.869
2.095
-0.000
110
13M
0.013
-0.039
-253.474
-1.340
0.009
TTT
hecc
0.000
-0.984
2163.104
17285.869
1.719
-0.000
110
13M
0.008
-0.349
-255.137
-2.695
0.010
TTT
hecc
0.000
0.649
2163.104
17285.869
1.699
-0.000
110
13M
0.010
-1.248
-256.266
-2.924
0.010
TTT
hecc
0.000
1.506
2163.104
17285.869
1.526
-0.000
110
13M
0.009
-3.124
-256.842
-1.624
0.010
TTT
hecc
0.000
2.125
2163.104
17285.869
1.504
-0.006
110
13M
0.007
-1.533
-257.085
-3.458
0.009
TTT
hecc
0.000
2.704
2163.104
17285.869
1.636
0.000
110
13M
0.010
-0.424
-256.591
-4.073
0.009
TTT
hecc
0.000
2.758
2163.104
17285.869
1.828
0.000
110
13M
0.007
-0.013
-252.138
-0.032
0.010
TTT
hecc
0.000
-0.029
2163.104
17285.869
3.441
-0.000
110
13M
0.009
-0.225
-253.859
-1.541
0.010
TTT
hecc
0.000
-5.698
2163.104
17285.869
2.422
-0.000
110
13M
0.006
-0.004
-253.063
-0.965
0.009
TTT
hecc
0.000
-2.721
2163.104
17285.869
2.196
-0.000
110
13M
0.010
-0.295
-254.732
-2.343
0.010
TTT
hecc
0.000
-1.130
2163.104
17285.869
2.110
-0.000
110
13M
0.013
-0.830
-255.804
-2.880
0.010
TTT
hecc
0.000
0.302
2163.104
17285.869
1.718
-0.000
110
13M
0.008
-1.888
-256.307
-2.325
0.010
TTT
hecc
0.000
1.317
2163.104
17285.869
1.495
-0.000
110
13M
0.009
-0.945
-256.293
-3.255
0.009
TTT
hecc
0.000
2.164
2163.104
17285.869
1.748
-0.000
110
13M
0.006
-0.243
-255.574
-3.237
0.009
TTT
hecc
0.000
2.539
2163.104
17285.869
2.147
-0.000
110
13M
0.008
-0.025
-252.148
-0.028
0.010
TTT
hecc
0.000
-0.149
2163.104
17285.869
3.547
0.000
110
13M
0.005
-1.120
-196.524
-2.559
0.007
TTT
hecc
0.000
0.013
1730.483
17285.869
0.915
-0.000
111
13M
0.010
0.002
-192.846
-0.002
0.007
TTT
hecc
0.000
-0.021
1730.483
17285.869
3.701
-0.000
111
13M
0.006
-0.299
-195.478
-2.334
0.008
TTT
hecc
0.000
-3.352
1730.483
17285.869
2.029
0.000
111
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