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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
ads_site
Time since creation (age)
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
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Volume
✕
Maximum stress
✕
76
Au
72
Be
-0.039
3649.858
0.013
77
Au
72
B
-0.349
3649.858
0.012
78
Au
72
C
-1.248
3649.858
0.011
79
Au
72
N
-3.124
3649.858
0.012
80
Au
72
O
-1.533
3649.858
0.012
81
Au
72
F
-0.424
3649.858
0.012
82
Au
72
Ne
-0.013
3649.858
0.013
83
Au
72
Na
-0.225
3649.858
0.014
84
Au
72
Mg
-0.004
3649.858
0.013
85
AlAu
72
-0.295
3649.858
0.013
86
Au
72
Si
-0.830
3649.858
0.013
87
Au
72
P
-1.888
3649.858
0.012
88
Au
72
S
-0.945
3649.858
0.012
89
Au
72
Cl
-0.243
3649.858
0.012
90
Au
72
Ar
-0.025
3649.858
0.013
91
Au
72
H
-1.117
3649.858
0.013
92
Au
72
He
0.002
3649.858
0.013
93
Au
72
Li
-0.299
3649.858
0.014
94
Au
72
Be
-0.039
3649.858
0.012
95
Au
72
B
-0.349
3649.858
0.012
96
Au
72
C
-1.248
3649.858
0.012
97
Au
72
N
-3.124
3649.858
0.013
98
Au
72
O
-1.533
3649.858
0.013
99
Au
72
F
-0.424
3649.858
0.013
100
Au
72
Ne
-0.013
3649.858
0.013
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