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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_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
✕
Magnetic moment
✕
101
Au
72
Na
-0.000
102
Au
72
Mg
0.000
103
AlAu
72
-0.000
104
Au
72
Si
-0.000
105
Au
72
P
-0.003
106
Au
72
S
-0.000
107
Au
72
Cl
-0.000
108
Au
72
Ar
-0.000
109
Au
72
H
0.000
110
Au
72
He
0.000
111
Au
72
Li
-0.000
112
Au
72
Be
-0.004
113
Au
72
B
0.000
114
Au
72
C
0.001
115
Au
72
N
0.000
116
Au
72
O
-0.000
117
Au
72
F
0.000
118
Au
72
Ne
-0.000
119
Au
72
Na
-0.000
120
Au
72
Mg
0.000
121
AlAu
72
0.000
122
Au
72
Si
-0.000
123
Au
72
P
0.000
124
Au
72
S
-0.000
125
Au
72
Cl
-0.000
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