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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 51-8 out of 8
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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)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Number of atoms
✕
Volume
✕
51
Au
54
P
2.068
55
2654.442
52
Au
54
S
2.223
55
2654.442
53
Au
54
Cl
2.348
55
2654.442
54
Au
54
Ar
3.732
55
2654.442
55
Au
72
H
0.550
73
3649.858
56
Au
72
He
3.257
73
3649.858
57
Au
72
Li
1.239
73
3649.858
58
Au
72
Be
0.506
73
3649.858
59
Au
72
B
0.212
73
3649.858
60
Au
72
C
0.153
73
3649.858
61
Au
72
N
0.283
73
3649.858
62
Au
72
O
0.490
73
3649.858
63
Au
72
F
1.058
73
3649.858
64
Au
72
Ne
3.091
73
3649.858
65
Au
72
Na
1.723
73
3649.858
66
Au
72
Mg
1.112
73
3649.858
67
AlAu
72
0.784
73
3649.858
68
Au
72
Si
0.676
73
3649.858
69
Au
72
P
0.689
73
3649.858
70
Au
72
S
0.863
73
3649.858
71
Au
72
Cl
1.609
73
3649.858
72
Au
72
Ar
3.253
73
3649.858
73
Au
72
H
0.625
73
3649.858
74
Au
72
He
3.259
73
3649.858
75
Au
72
Li
1.284
73
3649.858
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