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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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ads_E
ads_site
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
Charge
✕
Maximum force
✕
Mass
✕
Dipole_val
✕
slab_E
✕
Age
✕
76
Au
72
Be
110
0.000
0.009
14190.605
-0.299
-218.527
15M
77
Au
72
B
110
0.000
0.006
14192.403
0.021
-218.527
15M
78
Au
72
C
110
0.000
0.007
14193.604
0.079
-218.527
15M
79
Au
72
N
110
0.000
0.009
14195.600
0.957
-218.527
15M
80
Au
72
O
110
0.000
0.010
14197.592
1.357
-218.527
15M
81
Au
72
F
110
0.000
0.009
14200.591
1.379
-218.527
15M
82
Au
72
Ne
110
0.000
0.007
14201.773
-0.009
-218.527
15M
83
Au
72
Na
110
0.000
0.004
14204.583
-3.991
-218.527
15M
84
Au
72
Mg
110
0.000
0.005
14205.898
-2.085
-218.527
15M
85
AlAu
72
110
0.000
0.006
14208.575
-0.667
-218.527
15M
86
Au
72
Si
110
0.000
0.009
14209.678
-0.217
-218.527
15M
87
Au
72
P
110
0.000
0.007
14212.567
-0.015
-218.527
15M
88
Au
72
S
110
0.000
0.009
14213.653
0.997
-218.527
15M
89
Au
72
Cl
110
0.000
0.010
14217.043
1.110
-218.527
15M
90
Au
72
Ar
110
0.000
0.006
14221.541
-0.110
-218.527
15M
91
Au
72
H
110
0.000
0.008
14182.601
0.080
-218.527
15M
92
Au
72
He
110
0.000
0.009
14185.596
-0.023
-218.527
15M
93
Au
72
Li
110
0.000
0.009
14188.533
-4.421
-218.527
15M
94
Au
72
Be
110
0.000
0.006
14190.605
-1.284
-218.527
15M
95
Au
72
B
110
0.000
0.007
14192.403
-0.273
-218.527
15M
96
Au
72
C
110
0.000
0.009
14193.604
0.571
-218.527
15M
97
Au
72
N
110
0.000
0.010
14195.600
1.173
-218.527
15M
98
Au
72
O
110
0.000
0.010
14197.592
1.637
-218.527
15M
99
Au
72
F
110
0.000
0.009
14200.591
1.741
-218.527
15M
100
Au
72
Ne
110
0.000
0.007
14201.773
-0.015
-218.527
15M
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