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MATLAB-code
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
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
✕
Maximum force
✕
101
Au
72
Na
-220.823
vasp
0.009
102
Au
72
Mg
-220.273
vasp
0.008
103
AlAu
72
-222.069
vasp
0.007
104
Au
72
Si
-223.274
vasp
0.006
105
Au
72
P
-223.458
vasp
0.009
106
Au
72
S
-223.028
vasp
0.007
107
Au
72
Cl
-221.679
vasp
0.009
108
Au
72
Ar
-218.551
vasp
0.007
109
Au
72
H
-221.776
vasp
0.006
110
Au
72
He
-218.530
vasp
0.008
111
Au
72
Li
-221.011
vasp
0.008
112
Au
72
Be
-220.240
vasp
0.006
113
Au
72
B
-221.920
vasp
0.005
114
Au
72
C
-222.605
vasp
0.006
115
Au
72
N
-222.623
vasp
0.008
116
Au
72
O
-222.603
vasp
0.008
117
Au
72
F
-222.249
vasp
0.007
118
Au
72
Ne
-218.546
vasp
0.009
119
Au
72
Na
-220.649
vasp
0.009
120
Au
72
Mg
-219.792
vasp
0.009
121
AlAu
72
-221.476
vasp
0.010
122
Au
72
Si
-222.175
vasp
0.006
123
Au
72
P
-222.119
vasp
0.034
124
Au
72
S
-221.946
vasp
0.010
125
Au
72
Cl
-221.439
vasp
0.006
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