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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
plane_index
✕
PBC
✕
Magnetic moment
✕
Dipole_val
✕
Au
72
Be
-222.247
110
TTT
0.000
-0.299
Au
72
B
-224.037
110
TTT
0.000
0.021
Au
72
C
-224.356
110
TTT
0.000
0.079
Au
72
N
-223.581
110
TTT
0.000
0.957
Au
72
O
-223.229
110
TTT
-0.000
1.357
Au
72
F
-222.245
110
TTT
0.000
1.379
Au
72
Ne
-218.548
110
TTT
0.000
-0.009
Au
72
Na
-221.145
110
TTT
-0.000
-3.991
Au
72
Mg
-220.986
110
TTT
-0.000
-2.085
AlAu
72
-222.861
110
TTT
0.000
-0.667
Au
72
Si
-223.955
110
TTT
-0.000
-0.217
Au
72
P
-223.843
110
TTT
-0.000
-0.015
Au
72
S
-222.907
110
TTT
-0.000
0.997
Au
72
Cl
-221.497
110
TTT
-0.000
1.110
Au
72
Ar
-218.552
110
TTT
-0.000
-0.110
Au
72
H
-221.957
110
TTT
0.000
0.080
Au
72
He
-218.530
110
TTT
0.000
-0.023
Au
72
Li
-221.258
110
TTT
-0.000
-4.421
Au
72
Be
-221.998
110
TTT
-0.000
-1.284
Au
72
B
-224.163
110
TTT
-0.000
-0.273
Au
72
C
-224.114
110
TTT
-0.000
0.571
Au
72
N
-223.914
110
TTT
0.000
1.173
Au
72
O
-223.523
110
TTT
-0.000
1.637
Au
72
F
-222.402
110
TTT
-0.000
1.741
Au
72
Ne
-218.547
110
TTT
-0.000
-0.015
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