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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_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
plane_index
✕
slab_E
✕
atom_E
✕
distance
✕
PBC
✕
Age
✕
ads_E
✕
51
Au
54
P
2654.442
100
-165.064
-1.888
2.068
TTT
15M
-1.663
52
Au
54
S
2654.442
100
-165.064
-0.945
2.223
TTT
15M
-2.279
53
Au
54
Cl
2654.442
100
-165.064
-0.243
2.348
TTT
15M
-2.402
54
Au
54
Ar
2654.442
100
-165.064
-0.025
3.732
TTT
15M
-0.003
55
Au
72
H
3649.858
110
-218.527
-1.117
0.550
TTT
15M
-1.683
56
Au
72
He
3649.858
110
-218.527
0.002
3.257
TTT
15M
-0.005
57
Au
72
Li
3649.858
110
-218.527
-0.299
1.239
TTT
15M
-2.954
58
Au
72
Be
3649.858
110
-218.527
-0.039
0.506
TTT
15M
-3.785
59
Au
72
B
3649.858
110
-218.527
-0.349
0.212
TTT
15M
-5.089
60
Au
72
C
3649.858
110
-218.527
-1.248
0.153
TTT
15M
-4.383
61
Au
72
N
3649.858
110
-218.527
-3.124
0.283
TTT
15M
-2.009
62
Au
72
O
3649.858
110
-218.527
-1.533
0.490
TTT
15M
-2.954
63
Au
72
F
3649.858
110
-218.527
-0.424
1.058
TTT
15M
-3.008
64
Au
72
Ne
3649.858
110
-218.527
-0.013
3.091
TTT
15M
-0.008
65
Au
72
Na
3649.858
110
-218.527
-0.225
1.723
TTT
15M
-2.503
66
Au
72
Mg
3649.858
110
-218.527
-0.004
1.112
TTT
15M
-2.706
67
AlAu
72
3649.858
110
-218.527
-0.295
0.784
TTT
15M
-4.343
68
Au
72
Si
3649.858
110
-218.527
-0.830
0.676
TTT
15M
-4.977
69
Au
72
P
3649.858
110
-218.527
-1.888
0.689
TTT
15M
-3.831
70
Au
72
S
3649.858
110
-218.527
-0.945
0.863
TTT
15M
-3.509
71
Au
72
Cl
3649.858
110
-218.527
-0.243
1.609
TTT
15M
-2.405
72
Au
72
Ar
3649.858
110
-218.527
-0.025
3.253
TTT
15M
-0.002
73
Au
72
H
3649.858
110
-218.527
-1.117
0.625
TTT
15M
-1.957
74
Au
72
He
3649.858
110
-218.527
0.002
3.259
TTT
15M
-0.005
75
Au
72
Li
3649.858
110
-218.527
-0.299
1.284
TTT
15M
-2.846
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