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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 101-125 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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)
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
✕
Charge
✕
distance
✕
101
Au
72
Na
0.000
2.409
102
Au
72
Mg
0.000
1.938
103
AlAu
72
0.000
1.701
104
Au
72
Si
0.000
1.560
105
Au
72
P
0.000
1.549
106
Au
72
S
0.000
1.636
107
Au
72
Cl
0.000
1.936
108
Au
72
Ar
0.000
3.439
109
Au
72
H
0.000
1.599
110
Au
72
He
0.000
3.610
111
Au
72
Li
0.000
2.237
112
Au
72
Be
0.000
2.078
113
Au
72
B
0.000
1.927
114
Au
72
C
0.000
1.835
115
Au
72
N
0.000
1.836
116
Au
72
O
0.000
1.889
117
Au
72
F
0.000
2.038
118
Au
72
Ne
0.000
3.629
119
Au
72
Na
0.000
2.544
120
Au
72
Mg
0.000
2.384
121
AlAu
72
0.000
2.395
122
Au
72
Si
0.000
2.136
123
Au
72
P
0.000
2.139
124
Au
72
S
0.000
2.212
125
Au
72
Cl
0.000
2.331
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