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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 76-100 out of 594
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
✕
Magnetic moment
✕
ads_site
✕
distance
✕
Maximum force
✕
76
Au
72
Be
0.000
3b
0.376
0.009
77
Au
72
B
0.000
3b
0.004
0.006
78
Au
72
C
0.000
3b
-0.057
0.007
79
Au
72
N
0.000
3b
1.019
0.009
80
Au
72
O
-0.000
3b
1.128
0.010
81
Au
72
F
0.000
3b
1.287
0.009
82
Au
72
Ne
0.000
3b
3.219
0.007
83
Au
72
Na
-0.000
3b
1.783
0.004
84
Au
72
Mg
-0.000
3b
1.048
0.005
85
AlAu
72
0.000
3b
0.555
0.006
86
Au
72
Si
-0.000
3b
0.496
0.009
87
Au
72
P
-0.000
3b
0.638
0.007
88
Au
72
S
-0.000
3b
1.456
0.009
89
Au
72
Cl
-0.000
3b
1.702
0.010
90
Au
72
Ar
-0.000
3b
3.199
0.006
91
Au
72
H
0.000
1b
1.011
0.008
92
Au
72
He
0.000
1b
3.531
0.009
93
Au
72
Li
-0.000
1b
2.014
0.009
94
Au
72
Be
-0.000
1b
0.794
0.006
95
Au
72
B
-0.000
1b
-1.286
0.007
96
Au
72
C
-0.000
1b
0.883
0.009
97
Au
72
N
0.000
1b
1.085
0.010
98
Au
72
O
-0.000
1b
1.199
0.010
99
Au
72
F
-0.000
1b
1.545
0.009
100
Au
72
Ne
-0.000
1b
3.558
0.007
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