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MATLAB-code
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 101-125 out of 594
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Dipole_val
✕
atom_E
✕
101
Au
72
Na
0.000
-6.067
-0.225
102
Au
72
Mg
0.000
-3.492
-0.004
103
AlAu
72
0.000
-1.522
-0.295
104
Au
72
Si
0.000
-0.561
-0.830
105
Au
72
P
0.000
0.405
-1.888
106
Au
72
S
0.000
1.306
-0.945
107
Au
72
Cl
0.000
1.286
-0.243
108
Au
72
Ar
0.000
-0.163
-0.025
109
Au
72
H
0.000
0.312
-1.117
110
Au
72
He
0.000
-0.024
0.002
111
Au
72
Li
0.000
-5.675
-0.299
112
Au
72
Be
0.000
-1.886
-0.039
113
Au
72
B
0.000
0.023
-0.349
114
Au
72
C
0.000
0.775
-1.248
115
Au
72
N
0.000
1.821
-3.124
116
Au
72
O
0.000
2.735
-1.533
117
Au
72
F
0.000
2.894
-0.424
118
Au
72
Ne
0.000
-0.020
-0.013
119
Au
72
Na
0.000
-6.877
-0.225
120
Au
72
Mg
0.000
-3.881
-0.004
121
AlAu
72
0.000
-2.381
-0.295
122
Au
72
Si
0.000
-1.395
-0.830
123
Au
72
P
0.000
0.382
-1.888
124
Au
72
S
0.000
2.053
-0.945
125
Au
72
Cl
0.000
2.575
-0.243
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