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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 76-31 out of 31
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Maximum stress
✕
Magnetic moment
✕
Dipole_val
✕
PBC
✕
Maximum force
✕
76
Au
72
Be
hecc
0.013
0.000
-0.299
TTT
0.009
77
Au
72
B
hecc
0.012
0.000
0.021
TTT
0.006
78
Au
72
C
hecc
0.011
0.000
0.079
TTT
0.007
79
Au
72
N
hecc
0.012
0.000
0.957
TTT
0.009
80
Au
72
O
hecc
0.012
-0.000
1.357
TTT
0.010
81
Au
72
F
hecc
0.012
0.000
1.379
TTT
0.009
82
Au
72
Ne
hecc
0.013
0.000
-0.009
TTT
0.007
83
Au
72
Na
hecc
0.014
-0.000
-3.991
TTT
0.004
84
Au
72
Mg
hecc
0.013
-0.000
-2.085
TTT
0.005
85
AlAu
72
hecc
0.013
0.000
-0.667
TTT
0.006
86
Au
72
Si
hecc
0.013
-0.000
-0.217
TTT
0.009
87
Au
72
P
hecc
0.012
-0.000
-0.015
TTT
0.007
88
Au
72
S
hecc
0.012
-0.000
0.997
TTT
0.009
89
Au
72
Cl
hecc
0.012
-0.000
1.110
TTT
0.010
90
Au
72
Ar
hecc
0.013
-0.000
-0.110
TTT
0.006
91
Au
72
H
hecc
0.013
0.000
0.080
TTT
0.008
92
Au
72
He
hecc
0.013
0.000
-0.023
TTT
0.009
93
Au
72
Li
hecc
0.014
-0.000
-4.421
TTT
0.009
94
Au
72
Be
hecc
0.012
-0.000
-1.284
TTT
0.006
95
Au
72
B
hecc
0.012
-0.000
-0.273
TTT
0.007
96
Au
72
C
hecc
0.012
-0.000
0.571
TTT
0.009
97
Au
72
N
hecc
0.013
0.000
1.173
TTT
0.010
98
Au
72
O
hecc
0.013
-0.000
1.637
TTT
0.010
99
Au
72
F
hecc
0.013
-0.000
1.741
TTT
0.009
100
Au
72
Ne
hecc
0.013
-0.000
-0.015
TTT
0.007
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