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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 101-8 out of 8
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
↓
ID
✕
Formula
✕
Calculator
✕
distance
✕
plane_index
✕
ads_E
✕
101
Au
72
Na
vasp
2.409
110
-2.072
102
Au
72
Mg
vasp
1.938
110
-1.742
103
AlAu
72
vasp
1.701
110
-3.248
104
Au
72
Si
vasp
1.560
110
-3.917
105
Au
72
P
vasp
1.549
110
-3.043
106
Au
72
S
vasp
1.636
110
-3.556
107
Au
72
Cl
vasp
1.936
110
-2.909
108
Au
72
Ar
vasp
3.439
110
0.002
109
Au
72
H
vasp
1.599
110
-2.132
110
Au
72
He
vasp
3.610
110
-0.005
111
Au
72
Li
vasp
2.237
110
-2.185
112
Au
72
Be
vasp
2.078
110
-1.673
113
Au
72
B
vasp
1.927
110
-3.045
114
Au
72
C
vasp
1.835
110
-2.830
115
Au
72
N
vasp
1.836
110
-0.972
116
Au
72
O
vasp
1.889
110
-2.543
117
Au
72
F
vasp
2.038
110
-3.298
118
Au
72
Ne
vasp
3.629
110
-0.007
119
Au
72
Na
vasp
2.544
110
-1.897
120
Au
72
Mg
vasp
2.384
110
-1.261
121
AlAu
72
vasp
2.395
110
-2.655
122
Au
72
Si
vasp
2.136
110
-2.818
123
Au
72
P
vasp
2.139
110
-1.704
124
Au
72
S
vasp
2.212
110
-2.475
125
Au
72
Cl
vasp
2.331
110
-2.669
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