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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 101-125 out of 594
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
✕
distance
✕
Age
✕
Volume
✕
101
Au
72
Na
2.409
15M
3649.858
102
Au
72
Mg
1.938
15M
3649.858
103
AlAu
72
1.701
15M
3649.858
104
Au
72
Si
1.560
15M
3649.858
105
Au
72
P
1.549
15M
3649.858
106
Au
72
S
1.636
15M
3649.858
107
Au
72
Cl
1.936
15M
3649.858
108
Au
72
Ar
3.439
15M
3649.858
109
Au
72
H
1.599
15M
3649.858
110
Au
72
He
3.610
15M
3649.858
111
Au
72
Li
2.237
15M
3649.858
112
Au
72
Be
2.078
15M
3649.858
113
Au
72
B
1.927
15M
3649.858
114
Au
72
C
1.835
15M
3649.858
115
Au
72
N
1.836
15M
3649.858
116
Au
72
O
1.889
15M
3649.858
117
Au
72
F
2.038
15M
3649.858
118
Au
72
Ne
3.629
15M
3649.858
119
Au
72
Na
2.544
15M
3649.858
120
Au
72
Mg
2.384
15M
3649.858
121
AlAu
72
2.395
15M
3649.858
122
Au
72
Si
2.136
15M
3649.858
123
Au
72
P
2.139
15M
3649.858
124
Au
72
S
2.212
15M
3649.858
125
Au
72
Cl
2.331
15M
3649.858
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