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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 101-125 out of 594
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last_column file
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Dipole_val
ads_E
atom_E
distance
Total energy (energy)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Formula
✕
Magnetic moment
✕
Username
✕
Maximum force
✕
plane_index
✕
Age
✕
Maximum stress
✕
ads_site
✕
Calculator
✕
Charge
✕
101
Au
72
Na
-0.000
hecc
0.009
110
15M
0.014
1b
vasp
0.000
102
Au
72
Mg
0.000
hecc
0.008
110
15M
0.012
1b
vasp
0.000
103
AlAu
72
-0.000
hecc
0.007
110
15M
0.012
1b
vasp
0.000
104
Au
72
Si
-0.000
hecc
0.006
110
15M
0.012
1b
vasp
0.000
105
Au
72
P
-0.003
hecc
0.009
110
15M
0.013
1b
vasp
0.000
106
Au
72
S
-0.000
hecc
0.007
110
15M
0.013
1b
vasp
0.000
107
Au
72
Cl
-0.000
hecc
0.009
110
15M
0.013
1b
vasp
0.000
108
Au
72
Ar
-0.000
hecc
0.007
110
15M
0.013
1b
vasp
0.000
109
Au
72
H
0.000
hecc
0.006
110
15M
0.013
0t
vasp
0.000
110
Au
72
He
0.000
hecc
0.008
110
15M
0.013
0t
vasp
0.000
111
Au
72
Li
-0.000
hecc
0.008
110
15M
0.014
0t
vasp
0.000
112
Au
72
Be
-0.004
hecc
0.006
110
15M
0.013
0t
vasp
0.000
113
Au
72
B
0.000
hecc
0.005
110
15M
0.013
0t
vasp
0.000
114
Au
72
C
0.001
hecc
0.006
110
15M
0.013
0t
vasp
0.000
115
Au
72
N
0.000
hecc
0.008
110
15M
0.013
0t
vasp
0.000
116
Au
72
O
-0.000
hecc
0.008
110
15M
0.013
0t
vasp
0.000
117
Au
72
F
0.000
hecc
0.007
110
15M
0.012
0t
vasp
0.000
118
Au
72
Ne
-0.000
hecc
0.009
110
15M
0.013
0t
vasp
0.000
119
Au
72
Na
-0.000
hecc
0.009
110
15M
0.014
0t
vasp
0.000
120
Au
72
Mg
0.000
hecc
0.009
110
15M
0.013
0t
vasp
0.000
121
AlAu
72
0.000
hecc
0.010
110
15M
0.014
0t
vasp
0.000
122
Au
72
Si
-0.000
hecc
0.006
110
15M
0.014
0t
vasp
0.000
123
Au
72
P
0.000
hecc
0.034
110
15M
0.013
0t
vasp
0.000
124
Au
72
S
-0.000
hecc
0.010
110
15M
0.013
0t
vasp
0.000
125
Au
72
Cl
-0.000
hecc
0.006
110
15M
0.012
0t
vasp
0.000
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