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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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
101
Au
72
Na
3649.858
73
102
Au
72
Mg
3649.858
73
103
AlAu
72
3649.858
73
104
Au
72
Si
3649.858
73
105
Au
72
P
3649.858
73
106
Au
72
S
3649.858
73
107
Au
72
Cl
3649.858
73
108
Au
72
Ar
3649.858
73
109
Au
72
H
3649.858
73
110
Au
72
He
3649.858
73
111
Au
72
Li
3649.858
73
112
Au
72
Be
3649.858
73
113
Au
72
B
3649.858
73
114
Au
72
C
3649.858
73
115
Au
72
N
3649.858
73
116
Au
72
O
3649.858
73
117
Au
72
F
3649.858
73
118
Au
72
Ne
3649.858
73
119
Au
72
Na
3649.858
73
120
Au
72
Mg
3649.858
73
121
AlAu
72
3649.858
73
122
Au
72
Si
3649.858
73
123
Au
72
P
3649.858
73
124
Au
72
S
3649.858
73
125
Au
72
Cl
3649.858
73
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