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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
ads_E
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Charge
✕
Username
✕
Number of atoms
✕
ads_site
✕
Volume
✕
slab_E
✕
Magnetic moment
✕
101
Au
72
Na
15M
0.000
hecc
73
1b
3649.858
-218.527
-0.000
102
Au
72
Mg
15M
0.000
hecc
73
1b
3649.858
-218.527
0.000
103
AlAu
72
15M
0.000
hecc
73
1b
3649.858
-218.527
-0.000
104
Au
72
Si
15M
0.000
hecc
73
1b
3649.858
-218.527
-0.000
105
Au
72
P
15M
0.000
hecc
73
1b
3649.858
-218.527
-0.003
106
Au
72
S
15M
0.000
hecc
73
1b
3649.858
-218.527
-0.000
107
Au
72
Cl
15M
0.000
hecc
73
1b
3649.858
-218.527
-0.000
108
Au
72
Ar
15M
0.000
hecc
73
1b
3649.858
-218.527
-0.000
109
Au
72
H
15M
0.000
hecc
73
0t
3649.858
-218.527
0.000
110
Au
72
He
15M
0.000
hecc
73
0t
3649.858
-218.527
0.000
111
Au
72
Li
15M
0.000
hecc
73
0t
3649.858
-218.527
-0.000
112
Au
72
Be
15M
0.000
hecc
73
0t
3649.858
-218.527
-0.004
113
Au
72
B
15M
0.000
hecc
73
0t
3649.858
-218.527
0.000
114
Au
72
C
15M
0.000
hecc
73
0t
3649.858
-218.527
0.001
115
Au
72
N
15M
0.000
hecc
73
0t
3649.858
-218.527
0.000
116
Au
72
O
15M
0.000
hecc
73
0t
3649.858
-218.527
-0.000
117
Au
72
F
15M
0.000
hecc
73
0t
3649.858
-218.527
0.000
118
Au
72
Ne
15M
0.000
hecc
73
0t
3649.858
-218.527
-0.000
119
Au
72
Na
15M
0.000
hecc
73
0t
3649.858
-218.527
-0.000
120
Au
72
Mg
15M
0.000
hecc
73
0t
3649.858
-218.527
0.000
121
AlAu
72
15M
0.000
hecc
73
0t
3649.858
-218.527
0.000
122
Au
72
Si
15M
0.000
hecc
73
0t
3649.858
-218.527
-0.000
123
Au
72
P
15M
0.000
hecc
73
0t
3649.858
-218.527
0.000
124
Au
72
S
15M
0.000
hecc
73
0t
3649.858
-218.527
-0.000
125
Au
72
Cl
15M
0.000
hecc
73
0t
3649.858
-218.527
-0.000
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