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