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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)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
✕
Charge
✕
distance
✕
PBC
✕
Energy
✕
Magnetic moment
✕
51
Au
54
P
0.000
2.068
TTT
-168.614
-0.002
52
Au
54
S
0.000
2.223
TTT
-168.287
-0.000
53
Au
54
Cl
0.000
2.348
TTT
-167.708
-0.000
54
Au
54
Ar
0.000
3.732
TTT
-165.092
0.000
55
Au
72
H
0.000
0.550
TTT
-221.327
0.000
56
Au
72
He
0.000
3.257
TTT
-218.530
0.000
57
Au
72
Li
0.000
1.239
TTT
-221.779
-0.000
58
Au
72
Be
0.000
0.506
TTT
-222.351
0.000
59
Au
72
B
0.000
0.212
TTT
-223.965
0.000
60
Au
72
C
0.000
0.153
TTT
-224.158
-0.000
61
Au
72
N
0.000
0.283
TTT
-223.660
0.000
62
Au
72
O
0.000
0.490
TTT
-223.013
-0.000
63
Au
72
F
0.000
1.058
TTT
-221.958
-0.000
64
Au
72
Ne
0.000
3.091
TTT
-218.548
0.000
65
Au
72
Na
0.000
1.723
TTT
-221.255
0.000
66
Au
72
Mg
0.000
1.112
TTT
-221.237
-0.000
67
AlAu
72
0.000
0.784
TTT
-223.165
-0.000
68
Au
72
Si
0.000
0.676
TTT
-224.334
0.000
69
Au
72
P
0.000
0.689
TTT
-224.246
-0.000
70
Au
72
S
0.000
0.863
TTT
-222.981
0.000
71
Au
72
Cl
0.000
1.609
TTT
-221.174
0.000
72
Au
72
Ar
0.000
3.253
TTT
-218.555
0.000
73
Au
72
H
0.000
0.625
TTT
-221.601
0.000
74
Au
72
He
0.000
3.259
TTT
-218.530
-0.000
75
Au
72
Li
0.000
1.284
TTT
-221.672
0.000
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