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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)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
PBC
✕
Number of atoms
✕
str_E
✕
distance
✕
51
Au
54
P
0.000
TTT
55
-168.614
2.068
52
Au
54
S
0.000
TTT
55
-168.287
2.223
53
Au
54
Cl
0.000
TTT
55
-167.708
2.348
54
Au
54
Ar
0.000
TTT
55
-165.092
3.732
55
Au
72
H
0.000
TTT
73
-221.327
0.550
56
Au
72
He
0.000
TTT
73
-218.530
3.257
57
Au
72
Li
0.000
TTT
73
-221.779
1.239
58
Au
72
Be
0.000
TTT
73
-222.351
0.506
59
Au
72
B
0.000
TTT
73
-223.965
0.212
60
Au
72
C
0.000
TTT
73
-224.158
0.153
61
Au
72
N
0.000
TTT
73
-223.660
0.283
62
Au
72
O
0.000
TTT
73
-223.013
0.490
63
Au
72
F
0.000
TTT
73
-221.958
1.058
64
Au
72
Ne
0.000
TTT
73
-218.548
3.091
65
Au
72
Na
0.000
TTT
73
-221.255
1.723
66
Au
72
Mg
0.000
TTT
73
-221.237
1.112
67
AlAu
72
0.000
TTT
73
-223.165
0.784
68
Au
72
Si
0.000
TTT
73
-224.334
0.676
69
Au
72
P
0.000
TTT
73
-224.246
0.689
70
Au
72
S
0.000
TTT
73
-222.981
0.863
71
Au
72
Cl
0.000
TTT
73
-221.174
1.609
72
Au
72
Ar
0.000
TTT
73
-218.555
3.253
73
Au
72
H
0.000
TTT
73
-221.601
0.625
74
Au
72
He
0.000
TTT
73
-218.530
3.259
75
Au
72
Li
0.000
TTT
73
-221.672
1.284
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