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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)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
Magnetic moment
✕
Volume
✕
Maximum force
✕
101
Au
72
Na
110
-0.000
3649.858
0.009
102
Au
72
Mg
110
0.000
3649.858
0.008
103
AlAu
72
110
-0.000
3649.858
0.007
104
Au
72
Si
110
-0.000
3649.858
0.006
105
Au
72
P
110
-0.003
3649.858
0.009
106
Au
72
S
110
-0.000
3649.858
0.007
107
Au
72
Cl
110
-0.000
3649.858
0.009
108
Au
72
Ar
110
-0.000
3649.858
0.007
109
Au
72
H
110
0.000
3649.858
0.006
110
Au
72
He
110
0.000
3649.858
0.008
111
Au
72
Li
110
-0.000
3649.858
0.008
112
Au
72
Be
110
-0.004
3649.858
0.006
113
Au
72
B
110
0.000
3649.858
0.005
114
Au
72
C
110
0.001
3649.858
0.006
115
Au
72
N
110
0.000
3649.858
0.008
116
Au
72
O
110
-0.000
3649.858
0.008
117
Au
72
F
110
0.000
3649.858
0.007
118
Au
72
Ne
110
-0.000
3649.858
0.009
119
Au
72
Na
110
-0.000
3649.858
0.009
120
Au
72
Mg
110
0.000
3649.858
0.009
121
AlAu
72
110
0.000
3649.858
0.010
122
Au
72
Si
110
-0.000
3649.858
0.006
123
Au
72
P
110
0.000
3649.858
0.034
124
Au
72
S
110
-0.000
3649.858
0.010
125
Au
72
Cl
110
-0.000
3649.858
0.006
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