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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
✕
Energy
✕
ads_site
✕
101
Au
72
Na
-220.823
1b
102
Au
72
Mg
-220.273
1b
103
AlAu
72
-222.069
1b
104
Au
72
Si
-223.274
1b
105
Au
72
P
-223.458
1b
106
Au
72
S
-223.028
1b
107
Au
72
Cl
-221.679
1b
108
Au
72
Ar
-218.551
1b
109
Au
72
H
-221.776
0t
110
Au
72
He
-218.530
0t
111
Au
72
Li
-221.011
0t
112
Au
72
Be
-220.240
0t
113
Au
72
B
-221.920
0t
114
Au
72
C
-222.605
0t
115
Au
72
N
-222.623
0t
116
Au
72
O
-222.603
0t
117
Au
72
F
-222.249
0t
118
Au
72
Ne
-218.546
0t
119
Au
72
Na
-220.649
0t
120
Au
72
Mg
-219.792
0t
121
AlAu
72
-221.476
0t
122
Au
72
Si
-222.175
0t
123
Au
72
P
-222.119
0t
124
Au
72
S
-221.946
0t
125
Au
72
Cl
-221.439
0t
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