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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)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Calculator
✕
Age
✕
Username
✕
Maximum force
✕
Mass
✕
126
vasp
15M
hecc
0.010
17285.869
127
vasp
15M
hecc
0.009
17285.869
128
vasp
15M
hecc
0.009
17285.869
129
vasp
15M
hecc
0.007
17285.869
130
vasp
15M
hecc
0.007
17285.869
131
vasp
15M
hecc
0.009
17285.869
132
vasp
15M
hecc
0.009
17285.869
133
vasp
15M
hecc
0.006
17285.869
134
vasp
15M
hecc
0.010
17285.869
135
vasp
15M
hecc
0.010
17285.869
136
vasp
15M
hecc
0.009
17285.869
137
vasp
15M
hecc
0.009
17285.869
138
vasp
15M
hecc
0.004
17285.869
139
vasp
15M
hecc
0.010
17285.869
140
vasp
15M
hecc
0.007
17285.869
141
vasp
15M
hecc
0.011
17285.869
142
vasp
15M
hecc
0.008
17285.869
143
vasp
15M
hecc
0.006
17285.869
144
vasp
15M
hecc
0.009
17285.869
145
vasp
15M
hecc
0.005
17285.869
146
vasp
15M
hecc
0.010
17285.869
147
vasp
15M
hecc
0.008
17285.869
148
vasp
15M
hecc
0.007
17285.869
149
vasp
15M
hecc
0.005
17285.869
150
vasp
15M
hecc
0.007
17285.869
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