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MATLAB-code
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
ads_site
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Calculator
✕
Age
✕
Username
✕
Maximum force
✕
Mass
✕
str_E
✕
126
vasp
15M
hecc
0.010
17285.869
-218.555
127
vasp
15M
hecc
0.009
17285.869
-141.912
128
vasp
15M
hecc
0.009
17285.869
-138.731
129
vasp
15M
hecc
0.007
17285.869
-141.636
130
vasp
15M
hecc
0.007
17285.869
-141.723
131
vasp
15M
hecc
0.009
17285.869
-143.780
132
vasp
15M
hecc
0.009
17285.869
-144.527
133
vasp
15M
hecc
0.006
17285.869
-144.187
134
vasp
15M
hecc
0.010
17285.869
-143.540
135
vasp
15M
hecc
0.010
17285.869
-142.249
136
vasp
15M
hecc
0.009
17285.869
-138.747
137
vasp
15M
hecc
0.009
17285.869
-141.146
138
vasp
15M
hecc
0.004
17285.869
-140.579
139
vasp
15M
hecc
0.010
17285.869
-142.301
140
vasp
15M
hecc
0.007
17285.869
-143.667
141
vasp
15M
hecc
0.011
17285.869
-143.967
142
vasp
15M
hecc
0.008
17285.869
-143.196
143
vasp
15M
hecc
0.006
17285.869
-141.422
144
vasp
15M
hecc
0.009
17285.869
-138.753
145
vasp
15M
hecc
0.005
17285.869
-141.936
146
vasp
15M
hecc
0.010
17285.869
-138.730
147
vasp
15M
hecc
0.008
17285.869
-141.640
148
vasp
15M
hecc
0.007
17285.869
-141.741
149
vasp
15M
hecc
0.005
17285.869
-143.821
150
vasp
15M
hecc
0.007
17285.869
-144.626
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