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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
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
✕
Calculator
✕
101
Au
72
Na
-220.823
vasp
102
Au
72
Mg
-220.273
vasp
103
AlAu
72
-222.069
vasp
104
Au
72
Si
-223.274
vasp
105
Au
72
P
-223.458
vasp
106
Au
72
S
-223.028
vasp
107
Au
72
Cl
-221.679
vasp
108
Au
72
Ar
-218.551
vasp
109
Au
72
H
-221.776
vasp
110
Au
72
He
-218.530
vasp
111
Au
72
Li
-221.011
vasp
112
Au
72
Be
-220.240
vasp
113
Au
72
B
-221.920
vasp
114
Au
72
C
-222.605
vasp
115
Au
72
N
-222.623
vasp
116
Au
72
O
-222.603
vasp
117
Au
72
F
-222.249
vasp
118
Au
72
Ne
-218.546
vasp
119
Au
72
Na
-220.649
vasp
120
Au
72
Mg
-219.792
vasp
121
AlAu
72
-221.476
vasp
122
Au
72
Si
-222.175
vasp
123
Au
72
P
-222.119
vasp
124
Au
72
S
-221.946
vasp
125
Au
72
Cl
-221.439
vasp
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