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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 151-175 out of 594
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Dipole_val
ads_E
ads_site
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)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Volume
✕
Age
✕
Maximum stress
✕
PBC
✕
151
Au
45
N
-3.124
2322.637
15M
0.012
TTT
152
Au
45
O
-1.533
2322.637
15M
0.011
TTT
153
Au
45
F
-0.424
2322.637
15M
0.012
TTT
154
Au
45
Ne
-0.013
2322.637
15M
0.015
TTT
155
Au
45
Na
-0.225
2322.637
15M
0.015
TTT
156
Au
45
Mg
-0.004
2322.637
15M
0.014
TTT
157
AlAu
45
-0.295
2322.637
15M
0.013
TTT
158
Au
45
Si
-0.830
2322.637
15M
0.013
TTT
159
Au
45
P
-1.888
2322.637
15M
0.012
TTT
160
Au
45
S
-0.945
2322.637
15M
0.011
TTT
161
Au
45
Cl
-0.243
2322.637
15M
0.012
TTT
162
Au
45
Ar
-0.025
2322.637
15M
0.015
TTT
163
Au
45
H
-1.120
2322.637
15M
0.014
TTT
164
Au
45
He
0.002
2322.637
15M
0.015
TTT
165
Au
45
Li
-0.299
2322.637
15M
0.015
TTT
166
Au
45
Be
-0.039
2322.637
15M
0.014
TTT
167
Au
45
B
-0.349
2322.637
15M
0.011
TTT
168
Au
45
C
-1.250
2322.637
15M
0.012
TTT
169
Au
45
N
-3.120
2322.637
15M
0.012
TTT
170
Au
45
O
-1.530
2322.637
15M
0.011
TTT
171
Au
45
F
-0.424
2322.637
15M
0.012
TTT
172
Au
45
Ne
-0.013
2322.637
15M
0.015
TTT
173
Au
45
Na
-0.225
2322.637
15M
0.015
TTT
174
Au
45
Mg
-0.004
2322.637
15M
0.014
TTT
175
AlAu
45
-0.295
2322.637
15M
0.013
TTT
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