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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 76-8 out of 8
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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
PBC
✕
distance
✕
Maximum stress
✕
Magnetic moment
✕
76
Au
72
Be
-0.299
TTT
0.376
0.013
0.000
77
Au
72
B
0.021
TTT
0.004
0.012
0.000
78
Au
72
C
0.079
TTT
-0.057
0.011
0.000
79
Au
72
N
0.957
TTT
1.019
0.012
0.000
80
Au
72
O
1.357
TTT
1.128
0.012
-0.000
81
Au
72
F
1.379
TTT
1.287
0.012
0.000
82
Au
72
Ne
-0.009
TTT
3.219
0.013
0.000
83
Au
72
Na
-3.991
TTT
1.783
0.014
-0.000
84
Au
72
Mg
-2.085
TTT
1.048
0.013
-0.000
85
AlAu
72
-0.667
TTT
0.555
0.013
0.000
86
Au
72
Si
-0.217
TTT
0.496
0.013
-0.000
87
Au
72
P
-0.015
TTT
0.638
0.012
-0.000
88
Au
72
S
0.997
TTT
1.456
0.012
-0.000
89
Au
72
Cl
1.110
TTT
1.702
0.012
-0.000
90
Au
72
Ar
-0.110
TTT
3.199
0.013
-0.000
91
Au
72
H
0.080
TTT
1.011
0.013
0.000
92
Au
72
He
-0.023
TTT
3.531
0.013
0.000
93
Au
72
Li
-4.421
TTT
2.014
0.014
-0.000
94
Au
72
Be
-1.284
TTT
0.794
0.012
-0.000
95
Au
72
B
-0.273
TTT
-1.286
0.012
-0.000
96
Au
72
C
0.571
TTT
0.883
0.012
-0.000
97
Au
72
N
1.173
TTT
1.085
0.013
0.000
98
Au
72
O
1.637
TTT
1.199
0.013
-0.000
99
Au
72
F
1.741
TTT
1.545
0.013
-0.000
100
Au
72
Ne
-0.015
TTT
3.558
0.013
-0.000
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