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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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Dipole_val
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
ads_E
✕
ads_site
✕
Maximum force
✕
101
Au
72
Na
-0.225
-2.072
1b
0.009
102
Au
72
Mg
-0.004
-1.742
1b
0.008
103
AlAu
72
-0.295
-3.248
1b
0.007
104
Au
72
Si
-0.830
-3.917
1b
0.006
105
Au
72
P
-1.888
-3.043
1b
0.009
106
Au
72
S
-0.945
-3.556
1b
0.007
107
Au
72
Cl
-0.243
-2.909
1b
0.009
108
Au
72
Ar
-0.025
0.002
1b
0.007
109
Au
72
H
-1.117
-2.132
0t
0.006
110
Au
72
He
0.002
-0.005
0t
0.008
111
Au
72
Li
-0.299
-2.185
0t
0.008
112
Au
72
Be
-0.039
-1.673
0t
0.006
113
Au
72
B
-0.349
-3.045
0t
0.005
114
Au
72
C
-1.248
-2.830
0t
0.006
115
Au
72
N
-3.124
-0.972
0t
0.008
116
Au
72
O
-1.533
-2.543
0t
0.008
117
Au
72
F
-0.424
-3.298
0t
0.007
118
Au
72
Ne
-0.013
-0.007
0t
0.009
119
Au
72
Na
-0.225
-1.897
0t
0.009
120
Au
72
Mg
-0.004
-1.261
0t
0.009
121
AlAu
72
-0.295
-2.655
0t
0.010
122
Au
72
Si
-0.830
-2.818
0t
0.006
123
Au
72
P
-1.888
-1.704
0t
0.034
124
Au
72
S
-0.945
-2.475
0t
0.010
125
Au
72
Cl
-0.243
-2.669
0t
0.006
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