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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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Dipole_val
ads_site
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)
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
✕
atom_E
✕
Age
✕
ads_E
✕
PBC
✕
101
Au
72
Na
-0.225
15M
-2.072
TTT
102
Au
72
Mg
-0.004
15M
-1.742
TTT
103
AlAu
72
-0.295
15M
-3.248
TTT
104
Au
72
Si
-0.830
15M
-3.917
TTT
105
Au
72
P
-1.888
15M
-3.043
TTT
106
Au
72
S
-0.945
15M
-3.556
TTT
107
Au
72
Cl
-0.243
15M
-2.909
TTT
108
Au
72
Ar
-0.025
15M
0.002
TTT
109
Au
72
H
-1.117
15M
-2.132
TTT
110
Au
72
He
0.002
15M
-0.005
TTT
111
Au
72
Li
-0.299
15M
-2.185
TTT
112
Au
72
Be
-0.039
15M
-1.673
TTT
113
Au
72
B
-0.349
15M
-3.045
TTT
114
Au
72
C
-1.248
15M
-2.830
TTT
115
Au
72
N
-3.124
15M
-0.972
TTT
116
Au
72
O
-1.533
15M
-2.543
TTT
117
Au
72
F
-0.424
15M
-3.298
TTT
118
Au
72
Ne
-0.013
15M
-0.007
TTT
119
Au
72
Na
-0.225
15M
-1.897
TTT
120
Au
72
Mg
-0.004
15M
-1.261
TTT
121
AlAu
72
-0.295
15M
-2.655
TTT
122
Au
72
Si
-0.830
15M
-2.818
TTT
123
Au
72
P
-1.888
15M
-1.704
TTT
124
Au
72
S
-0.945
15M
-2.475
TTT
125
Au
72
Cl
-0.243
15M
-2.669
TTT
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