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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 51-75 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)
distance
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
✕
Energy
✕
Age
✕
51
Au
54
P
-168.614
15M
52
Au
54
S
-168.287
15M
53
Au
54
Cl
-167.708
15M
54
Au
54
Ar
-165.092
15M
55
Au
72
H
-221.327
15M
56
Au
72
He
-218.530
15M
57
Au
72
Li
-221.779
15M
58
Au
72
Be
-222.351
15M
59
Au
72
B
-223.965
15M
60
Au
72
C
-224.158
15M
61
Au
72
N
-223.660
15M
62
Au
72
O
-223.013
15M
63
Au
72
F
-221.958
15M
64
Au
72
Ne
-218.548
15M
65
Au
72
Na
-221.255
15M
66
Au
72
Mg
-221.237
15M
67
AlAu
72
-223.165
15M
68
Au
72
Si
-224.334
15M
69
Au
72
P
-224.246
15M
70
Au
72
S
-222.981
15M
71
Au
72
Cl
-221.174
15M
72
Au
72
Ar
-218.555
15M
73
Au
72
H
-221.601
15M
74
Au
72
He
-218.530
15M
75
Au
72
Li
-221.672
15M
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