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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 526-550 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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
✕
atom_E
✕
Maximum force
✕
175
AlAu
45
-0.295
0.010
110
Au
72
He
0.002
0.008
118
Au
72
Ne
-0.013
0.009
188
Au
45
O
-1.533
0.010
92
Au
72
He
0.002
0.009
91
Au
72
H
-1.117
0.008
76
Au
72
Be
-0.039
0.009
67
AlAu
72
-0.295
0.005
139
AlAu
45
-0.295
0.010
64
Au
72
Ne
-0.013
0.008
74
Au
72
He
0.002
0.010
56
Au
72
He
0.002
0.008
138
Au
45
Mg
-0.004
0.004
113
Au
72
B
-0.349
0.005
157
AlAu
45
-0.295
0.007
100
Au
72
Ne
-0.013
0.007
82
Au
72
Ne
-0.013
0.007
187
Au
45
N
-3.124
0.007
123
Au
72
P
-1.888
0.034
196
Au
45
S
-0.945
0.008
197
Au
45
Cl
-0.243
0.008
66
Au
72
Mg
-0.004
0.005
189
Au
45
F
-0.424
0.007
156
Au
45
Mg
-0.004
0.007
59
Au
72
B
-0.349
0.009
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