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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)
Net charge in unit cell (charge)
distance
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
✕
atom_E
✕
Calculator
✕
101
Au
72
Na
-0.225
vasp
102
Au
72
Mg
-0.004
vasp
103
AlAu
72
-0.295
vasp
104
Au
72
Si
-0.830
vasp
105
Au
72
P
-1.888
vasp
106
Au
72
S
-0.945
vasp
107
Au
72
Cl
-0.243
vasp
108
Au
72
Ar
-0.025
vasp
109
Au
72
H
-1.117
vasp
110
Au
72
He
0.002
vasp
111
Au
72
Li
-0.299
vasp
112
Au
72
Be
-0.039
vasp
113
Au
72
B
-0.349
vasp
114
Au
72
C
-1.248
vasp
115
Au
72
N
-3.124
vasp
116
Au
72
O
-1.533
vasp
117
Au
72
F
-0.424
vasp
118
Au
72
Ne
-0.013
vasp
119
Au
72
Na
-0.225
vasp
120
Au
72
Mg
-0.004
vasp
121
AlAu
72
-0.295
vasp
122
Au
72
Si
-0.830
vasp
123
Au
72
P
-1.888
vasp
124
Au
72
S
-0.945
vasp
125
Au
72
Cl
-0.243
vasp
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