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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 126-150 out of 594
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VASP file
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Dipole_val
ads_E
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
ads_site
✕
Mass
✕
Magnetic moment
✕
Calculator
✕
plane_index
✕
distance
✕
126
0t
17285.869
-0.000
vasp
110
3.566
127
2h
17285.869
0.000
vasp
111
0.774
128
2h
17285.869
0.000
vasp
111
3.648
129
2h
17285.869
-0.000
vasp
111
1.967
130
2h
17285.869
0.000
vasp
111
1.201
131
2h
17285.869
0.000
vasp
111
0.511
132
2h
17285.869
0.000
vasp
111
0.514
133
2h
17285.869
-0.001
vasp
111
0.856
134
2h
17285.869
-0.000
vasp
111
1.014
135
2h
17285.869
-0.000
vasp
111
1.554
136
2h
17285.869
0.000
vasp
111
3.625
137
2h
17285.869
0.000
vasp
111
2.334
138
2h
17285.869
-0.000
vasp
111
1.893
139
2h
17285.869
0.000
vasp
111
1.708
140
2h
17285.869
0.000
vasp
111
1.527
141
2h
17285.869
-0.000
vasp
111
1.446
142
2h
17285.869
0.000
vasp
111
1.516
143
2h
17285.869
-0.000
vasp
111
1.975
144
2h
17285.869
0.000
vasp
111
3.751
145
3h
17285.869
-0.000
vasp
111
0.710
146
3h
17285.869
0.000
vasp
111
3.620
147
3h
17285.869
0.000
vasp
111
1.971
148
3h
17285.869
-0.000
vasp
111
1.202
149
3h
17285.869
-0.000
vasp
111
0.625
150
3h
17285.869
-0.000
vasp
111
0.681
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