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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 126-150 out of 594
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Dipole_val
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
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25
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200
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ID
✕
Formula
✕
Magnetic moment
✕
Mass
✕
ads_E
✕
ads_site
✕
126
Au
72
Ar
-0.000
14221.541
-0.003
0t
127
Au
45
H
0.000
8864.504
-2.108
2h
128
Au
45
He
0.000
8867.498
-0.048
2h
129
Au
45
Li
-0.000
8870.436
-2.653
2h
130
Au
45
Be
0.000
8872.508
-2.999
2h
131
Au
45
B
0.000
8874.306
-4.746
2h
132
Au
45
C
0.000
8875.507
-4.592
2h
133
Au
45
N
-0.001
8877.503
-2.382
2h
134
Au
45
O
-0.000
8879.495
-3.325
2h
135
Au
45
F
-0.000
8882.494
-3.141
2h
136
Au
45
Ne
0.000
8883.675
-0.050
2h
137
Au
45
Na
0.000
8886.485
-2.236
2h
138
Au
45
Mg
-0.000
8887.801
-1.890
2h
139
AlAu
45
0.000
8890.477
-3.321
2h
140
Au
45
Si
0.000
8891.581
-4.153
2h
141
Au
45
P
-0.000
8894.469
-3.392
2h
142
Au
45
S
0.000
8895.556
-3.566
2h
143
Au
45
Cl
-0.000
8898.946
-2.495
2h
144
Au
45
Ar
0.000
8903.444
-0.043
2h
145
Au
45
H
-0.000
8864.504
-2.134
3h
146
Au
45
He
0.000
8867.498
-0.048
3h
147
Au
45
Li
0.000
8870.436
-2.656
3h
148
Au
45
Be
-0.000
8872.508
-3.017
3h
149
Au
45
B
-0.000
8874.306
-4.788
3h
150
Au
45
C
-0.000
8875.507
-4.694
3h
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