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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 101-125 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
plane_index
✕
101
Au
72
Na
-220.823
110
102
Au
72
Mg
-220.273
110
103
AlAu
72
-222.069
110
104
Au
72
Si
-223.274
110
105
Au
72
P
-223.458
110
106
Au
72
S
-223.028
110
107
Au
72
Cl
-221.679
110
108
Au
72
Ar
-218.551
110
109
Au
72
H
-221.776
110
110
Au
72
He
-218.530
110
111
Au
72
Li
-221.011
110
112
Au
72
Be
-220.240
110
113
Au
72
B
-221.920
110
114
Au
72
C
-222.605
110
115
Au
72
N
-222.623
110
116
Au
72
O
-222.603
110
117
Au
72
F
-222.249
110
118
Au
72
Ne
-218.546
110
119
Au
72
Na
-220.649
110
120
Au
72
Mg
-219.792
110
121
AlAu
72
-221.476
110
122
Au
72
Si
-222.175
110
123
Au
72
P
-222.119
110
124
Au
72
S
-221.946
110
125
Au
72
Cl
-221.439
110
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