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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
PBC
✕
Maximum force
✕
101
Au
72
Na
3649.858
TTT
0.009
102
Au
72
Mg
3649.858
TTT
0.008
103
AlAu
72
3649.858
TTT
0.007
104
Au
72
Si
3649.858
TTT
0.006
105
Au
72
P
3649.858
TTT
0.009
106
Au
72
S
3649.858
TTT
0.007
107
Au
72
Cl
3649.858
TTT
0.009
108
Au
72
Ar
3649.858
TTT
0.007
109
Au
72
H
3649.858
TTT
0.006
110
Au
72
He
3649.858
TTT
0.008
111
Au
72
Li
3649.858
TTT
0.008
112
Au
72
Be
3649.858
TTT
0.006
113
Au
72
B
3649.858
TTT
0.005
114
Au
72
C
3649.858
TTT
0.006
115
Au
72
N
3649.858
TTT
0.008
116
Au
72
O
3649.858
TTT
0.008
117
Au
72
F
3649.858
TTT
0.007
118
Au
72
Ne
3649.858
TTT
0.009
119
Au
72
Na
3649.858
TTT
0.009
120
Au
72
Mg
3649.858
TTT
0.009
121
AlAu
72
3649.858
TTT
0.010
122
Au
72
Si
3649.858
TTT
0.006
123
Au
72
P
3649.858
TTT
0.034
124
Au
72
S
3649.858
TTT
0.010
125
Au
72
Cl
3649.858
TTT
0.006
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