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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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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
✕
76
Au
72
Be
0.009
3649.858
15M
77
Au
72
B
0.006
3649.858
15M
78
Au
72
C
0.007
3649.858
15M
79
Au
72
N
0.009
3649.858
15M
80
Au
72
O
0.010
3649.858
15M
81
Au
72
F
0.009
3649.858
15M
82
Au
72
Ne
0.007
3649.858
15M
83
Au
72
Na
0.004
3649.858
15M
84
Au
72
Mg
0.005
3649.858
15M
85
AlAu
72
0.006
3649.858
15M
86
Au
72
Si
0.009
3649.858
15M
87
Au
72
P
0.007
3649.858
15M
88
Au
72
S
0.009
3649.858
15M
89
Au
72
Cl
0.010
3649.858
15M
90
Au
72
Ar
0.006
3649.858
15M
91
Au
72
H
0.008
3649.858
15M
92
Au
72
He
0.009
3649.858
15M
93
Au
72
Li
0.009
3649.858
15M
94
Au
72
Be
0.006
3649.858
15M
95
Au
72
B
0.007
3649.858
15M
96
Au
72
C
0.009
3649.858
15M
97
Au
72
N
0.010
3649.858
15M
98
Au
72
O
0.010
3649.858
15M
99
Au
72
F
0.009
3649.858
15M
100
Au
72
Ne
0.007
3649.858
15M
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