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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 151-175 out of 594
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Dipole_val
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
atom_E
✕
Age
✕
ads_E
✕
PBC
✕
151
Au
45
N
-3.124
15M
-2.609
TTT
152
Au
45
O
-1.533
15M
-3.562
TTT
153
Au
45
F
-0.424
15M
-3.217
TTT
154
Au
45
Ne
-0.013
15M
-0.050
TTT
155
Au
45
Na
-0.225
15M
-2.235
TTT
156
Au
45
Mg
-0.004
15M
-1.890
TTT
157
AlAu
45
-0.295
15M
-3.357
TTT
158
Au
45
Si
-0.830
15M
-4.255
TTT
159
Au
45
P
-1.888
15M
-3.562
TTT
160
Au
45
S
-0.945
15M
-3.749
TTT
161
Au
45
Cl
-0.243
15M
-2.537
TTT
162
Au
45
Ar
-0.025
15M
-0.038
TTT
163
Au
45
H
-1.120
15M
-2.094
TTT
164
Au
45
He
0.002
15M
-0.047
TTT
165
Au
45
Li
-0.299
15M
-2.617
TTT
166
Au
45
Be
-0.039
15M
-2.943
TTT
167
Au
45
B
-0.349
15M
-4.787
TTT
168
Au
45
C
-1.250
15M
-4.690
TTT
169
Au
45
N
-3.120
15M
-2.611
TTT
170
Au
45
O
-1.530
15M
-3.564
TTT
171
Au
45
F
-0.424
15M
-3.215
TTT
172
Au
45
Ne
-0.013
15M
-0.050
TTT
173
Au
45
Na
-0.225
15M
-2.213
TTT
174
Au
45
Mg
-0.004
15M
-1.844
TTT
175
AlAu
45
-0.295
15M
-3.355
TTT
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