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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 51-75 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
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
plane_index
✕
Maximum stress
✕
Energy
✕
51
Au
54
P
TTT
100
0.011
-168.614
52
Au
54
S
TTT
100
0.011
-168.287
53
Au
54
Cl
TTT
100
0.010
-167.708
54
Au
54
Ar
TTT
100
0.011
-165.092
55
Au
72
H
TTT
110
0.013
-221.327
56
Au
72
He
TTT
110
0.013
-218.530
57
Au
72
Li
TTT
110
0.014
-221.779
58
Au
72
Be
TTT
110
0.014
-222.351
59
Au
72
B
TTT
110
0.014
-223.965
60
Au
72
C
TTT
110
0.013
-224.158
61
Au
72
N
TTT
110
0.013
-223.660
62
Au
72
O
TTT
110
0.013
-223.013
63
Au
72
F
TTT
110
0.013
-221.958
64
Au
72
Ne
TTT
110
0.013
-218.548
65
Au
72
Na
TTT
110
0.014
-221.255
66
Au
72
Mg
TTT
110
0.014
-221.237
67
AlAu
72
TTT
110
0.013
-223.165
68
Au
72
Si
TTT
110
0.013
-224.334
69
Au
72
P
TTT
110
0.013
-224.246
70
Au
72
S
TTT
110
0.013
-222.981
71
Au
72
Cl
TTT
110
0.013
-221.174
72
Au
72
Ar
TTT
110
0.013
-218.555
73
Au
72
H
TTT
110
0.013
-221.601
74
Au
72
He
TTT
110
0.013
-218.530
75
Au
72
Li
TTT
110
0.014
-221.672
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