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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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ads_E
ads_site
Time since creation (age)
atom_E
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)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Maximum force
✕
Maximum stress
✕
Number of atoms
✕
101
Au
72
Na
-6.067
0.009
0.014
73
102
Au
72
Mg
-3.492
0.008
0.012
73
103
AlAu
72
-1.522
0.007
0.012
73
104
Au
72
Si
-0.561
0.006
0.012
73
105
Au
72
P
0.405
0.009
0.013
73
106
Au
72
S
1.306
0.007
0.013
73
107
Au
72
Cl
1.286
0.009
0.013
73
108
Au
72
Ar
-0.163
0.007
0.013
73
109
Au
72
H
0.312
0.006
0.013
73
110
Au
72
He
-0.024
0.008
0.013
73
111
Au
72
Li
-5.675
0.008
0.014
73
112
Au
72
Be
-1.886
0.006
0.013
73
113
Au
72
B
0.023
0.005
0.013
73
114
Au
72
C
0.775
0.006
0.013
73
115
Au
72
N
1.821
0.008
0.013
73
116
Au
72
O
2.735
0.008
0.013
73
117
Au
72
F
2.894
0.007
0.012
73
118
Au
72
Ne
-0.020
0.009
0.013
73
119
Au
72
Na
-6.877
0.009
0.014
73
120
Au
72
Mg
-3.881
0.009
0.013
73
121
AlAu
72
-2.381
0.010
0.014
73
122
Au
72
Si
-1.395
0.006
0.014
73
123
Au
72
P
0.382
0.034
0.013
73
124
Au
72
S
2.053
0.010
0.013
73
125
Au
72
Cl
2.575
0.006
0.012
73
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