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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
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
distance
✕
Maximum stress
✕
Magnetic moment
✕
126
Au
72
Ar
3649.858
3.566
0.013
-0.000
127
Au
45
H
2322.637
0.774
0.014
0.000
128
Au
45
He
2322.637
3.648
0.015
0.000
129
Au
45
Li
2322.637
1.967
0.015
-0.000
130
Au
45
Be
2322.637
1.201
0.013
0.000
131
Au
45
B
2322.637
0.511
0.011
0.000
132
Au
45
C
2322.637
0.514
0.011
0.000
133
Au
45
N
2322.637
0.856
0.012
-0.001
134
Au
45
O
2322.637
1.014
0.012
-0.000
135
Au
45
F
2322.637
1.554
0.013
-0.000
136
Au
45
Ne
2322.637
3.625
0.015
0.000
137
Au
45
Na
2322.637
2.334
0.015
0.000
138
Au
45
Mg
2322.637
1.893
0.013
-0.000
139
AlAu
45
2322.637
1.708
0.013
0.000
140
Au
45
Si
2322.637
1.527
0.013
0.000
141
Au
45
P
2322.637
1.446
0.012
-0.000
142
Au
45
S
2322.637
1.516
0.012
0.000
143
Au
45
Cl
2322.637
1.975
0.013
-0.000
144
Au
45
Ar
2322.637
3.751
0.015
0.000
145
Au
45
H
2322.637
0.710
0.014
-0.000
146
Au
45
He
2322.637
3.620
0.015
0.000
147
Au
45
Li
2322.637
1.971
0.015
0.000
148
Au
45
Be
2322.637
1.202
0.013
-0.000
149
Au
45
B
2322.637
0.625
0.011
-0.000
150
Au
45
C
2322.637
0.681
0.011
-0.000
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