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