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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 76-100 out of 594
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Age
✕
76
Au
72
Be
-222.247
15M
77
Au
72
B
-224.037
15M
78
Au
72
C
-224.356
15M
79
Au
72
N
-223.581
15M
80
Au
72
O
-223.229
15M
81
Au
72
F
-222.245
15M
82
Au
72
Ne
-218.548
15M
83
Au
72
Na
-221.145
15M
84
Au
72
Mg
-220.986
15M
85
AlAu
72
-222.861
15M
86
Au
72
Si
-223.955
15M
87
Au
72
P
-223.843
15M
88
Au
72
S
-222.907
15M
89
Au
72
Cl
-221.497
15M
90
Au
72
Ar
-218.552
15M
91
Au
72
H
-221.957
15M
92
Au
72
He
-218.530
15M
93
Au
72
Li
-221.258
15M
94
Au
72
Be
-221.998
15M
95
Au
72
B
-224.163
15M
96
Au
72
C
-224.114
15M
97
Au
72
N
-223.914
15M
98
Au
72
O
-223.523
15M
99
Au
72
F
-222.402
15M
100
Au
72
Ne
-218.547
15M
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