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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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ads_E
Time since creation (age)
atom_E
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)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
Volume
✕
Dipole_val
✕
76
Au
72
Be
3b
3649.858
-0.299
77
Au
72
B
3b
3649.858
0.021
78
Au
72
C
3b
3649.858
0.079
79
Au
72
N
3b
3649.858
0.957
80
Au
72
O
3b
3649.858
1.357
81
Au
72
F
3b
3649.858
1.379
82
Au
72
Ne
3b
3649.858
-0.009
83
Au
72
Na
3b
3649.858
-3.991
84
Au
72
Mg
3b
3649.858
-2.085
85
AlAu
72
3b
3649.858
-0.667
86
Au
72
Si
3b
3649.858
-0.217
87
Au
72
P
3b
3649.858
-0.015
88
Au
72
S
3b
3649.858
0.997
89
Au
72
Cl
3b
3649.858
1.110
90
Au
72
Ar
3b
3649.858
-0.110
91
Au
72
H
1b
3649.858
0.080
92
Au
72
He
1b
3649.858
-0.023
93
Au
72
Li
1b
3649.858
-4.421
94
Au
72
Be
1b
3649.858
-1.284
95
Au
72
B
1b
3649.858
-0.273
96
Au
72
C
1b
3649.858
0.571
97
Au
72
N
1b
3649.858
1.173
98
Au
72
O
1b
3649.858
1.637
99
Au
72
F
1b
3649.858
1.741
100
Au
72
Ne
1b
3649.858
-0.015
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