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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 551-575 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
✕
101
Au
72
Na
-0.225
0.009
122
Au
72
Si
-0.830
0.006
58
Au
72
Be
-0.039
0.007
93
Au
72
Li
-0.299
0.009
83
Au
72
Na
-0.225
0.004
119
Au
72
Na
-0.225
0.009
65
Au
72
Na
-0.225
0.006
121
AlAu
72
-0.295
0.010
186
Au
45
C
-1.248
0.008
75
Au
72
Li
-0.299
0.010
111
Au
72
Li
-0.299
0.008
57
Au
72
Li
-0.299
0.010
166
Au
45
Be
-0.039
0.010
195
Au
45
P
-1.888
0.007
181
Au
45
H
-1.117
0.009
174
Au
45
Mg
-0.004
0.007
163
Au
45
H
-1.120
0.010
145
Au
45
H
-1.117
0.005
185
Au
45
B
-0.349
0.003
127
Au
45
H
-1.120
0.009
194
Au
45
Si
-0.830
0.010
184
Au
45
Be
-0.039
0.008
147
Au
45
Li
-0.299
0.008
129
Au
45
Li
-0.299
0.007
192
Au
45
Mg
-0.004
0.008
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