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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)
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
✕
Magnetic moment
✕
101
Au
72
Na
14204.583
-0.000
102
Au
72
Mg
14205.898
0.000
103
AlAu
72
14208.575
-0.000
104
Au
72
Si
14209.678
-0.000
105
Au
72
P
14212.567
-0.003
106
Au
72
S
14213.653
-0.000
107
Au
72
Cl
14217.043
-0.000
108
Au
72
Ar
14221.541
-0.000
109
Au
72
H
14182.601
0.000
110
Au
72
He
14185.596
0.000
111
Au
72
Li
14188.533
-0.000
112
Au
72
Be
14190.605
-0.004
113
Au
72
B
14192.403
0.000
114
Au
72
C
14193.604
0.001
115
Au
72
N
14195.600
0.000
116
Au
72
O
14197.592
-0.000
117
Au
72
F
14200.591
0.000
118
Au
72
Ne
14201.773
-0.000
119
Au
72
Na
14204.583
-0.000
120
Au
72
Mg
14205.898
0.000
121
AlAu
72
14208.575
0.000
122
Au
72
Si
14209.678
-0.000
123
Au
72
P
14212.567
0.000
124
Au
72
S
14213.653
-0.000
125
Au
72
Cl
14217.043
-0.000
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