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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 76-8 out of 8
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
Age
✕
Charge
✕
76
Au
72
Be
0.009
3649.858
15M
0.000
77
Au
72
B
0.006
3649.858
15M
0.000
78
Au
72
C
0.007
3649.858
15M
0.000
79
Au
72
N
0.009
3649.858
15M
0.000
80
Au
72
O
0.010
3649.858
15M
0.000
81
Au
72
F
0.009
3649.858
15M
0.000
82
Au
72
Ne
0.007
3649.858
15M
0.000
83
Au
72
Na
0.004
3649.858
15M
0.000
84
Au
72
Mg
0.005
3649.858
15M
0.000
85
AlAu
72
0.006
3649.858
15M
0.000
86
Au
72
Si
0.009
3649.858
15M
0.000
87
Au
72
P
0.007
3649.858
15M
0.000
88
Au
72
S
0.009
3649.858
15M
0.000
89
Au
72
Cl
0.010
3649.858
15M
0.000
90
Au
72
Ar
0.006
3649.858
15M
0.000
91
Au
72
H
0.008
3649.858
15M
0.000
92
Au
72
He
0.009
3649.858
15M
0.000
93
Au
72
Li
0.009
3649.858
15M
0.000
94
Au
72
Be
0.006
3649.858
15M
0.000
95
Au
72
B
0.007
3649.858
15M
0.000
96
Au
72
C
0.009
3649.858
15M
0.000
97
Au
72
N
0.010
3649.858
15M
0.000
98
Au
72
O
0.010
3649.858
15M
0.000
99
Au
72
F
0.009
3649.858
15M
0.000
100
Au
72
Ne
0.007
3649.858
15M
0.000
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