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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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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Volume
✕
PBC
✕
Charge
✕
51
Au
54
P
0.133
2654.442
TTT
0.000
52
Au
54
S
1.591
2654.442
TTT
0.000
53
Au
54
Cl
2.287
2654.442
TTT
0.000
54
Au
54
Ar
-0.102
2654.442
TTT
0.000
55
Au
72
H
-0.181
3649.858
TTT
0.000
56
Au
72
He
-0.016
3649.858
TTT
0.000
57
Au
72
Li
-1.996
3649.858
TTT
0.000
58
Au
72
Be
-0.158
3649.858
TTT
0.000
59
Au
72
B
0.170
3649.858
TTT
0.000
60
Au
72
C
0.284
3649.858
TTT
0.000
61
Au
72
N
0.438
3649.858
TTT
0.000
62
Au
72
O
0.578
3649.858
TTT
0.000
63
Au
72
F
1.101
3649.858
TTT
0.000
64
Au
72
Ne
-0.007
3649.858
TTT
0.000
65
Au
72
Na
-3.683
3649.858
TTT
0.000
66
Au
72
Mg
-1.984
3649.858
TTT
0.000
67
AlAu
72
-0.572
3649.858
TTT
0.000
68
Au
72
Si
-0.022
3649.858
TTT
0.000
69
Au
72
P
0.189
3649.858
TTT
0.000
70
Au
72
S
0.303
3649.858
TTT
0.000
71
Au
72
Cl
1.191
3649.858
TTT
0.000
72
Au
72
Ar
-0.072
3649.858
TTT
0.000
73
Au
72
H
-0.028
3649.858
TTT
0.000
74
Au
72
He
-0.021
3649.858
TTT
0.000
75
Au
72
Li
-2.222
3649.858
TTT
0.000
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