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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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VASP file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
✕
Mass
✕
Calculator
✕
101
Au
72
Na
14204.583
vasp
102
Au
72
Mg
14205.898
vasp
103
AlAu
72
14208.575
vasp
104
Au
72
Si
14209.678
vasp
105
Au
72
P
14212.567
vasp
106
Au
72
S
14213.653
vasp
107
Au
72
Cl
14217.043
vasp
108
Au
72
Ar
14221.541
vasp
109
Au
72
H
14182.601
vasp
110
Au
72
He
14185.596
vasp
111
Au
72
Li
14188.533
vasp
112
Au
72
Be
14190.605
vasp
113
Au
72
B
14192.403
vasp
114
Au
72
C
14193.604
vasp
115
Au
72
N
14195.600
vasp
116
Au
72
O
14197.592
vasp
117
Au
72
F
14200.591
vasp
118
Au
72
Ne
14201.773
vasp
119
Au
72
Na
14204.583
vasp
120
Au
72
Mg
14205.898
vasp
121
AlAu
72
14208.575
vasp
122
Au
72
Si
14209.678
vasp
123
Au
72
P
14212.567
vasp
124
Au
72
S
14213.653
vasp
125
Au
72
Cl
14217.043
vasp
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