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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 26-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Username
✕
distance
✕
str_E
✕
Dipole_val
✕
PBC
✕
26
hecc
1.207
-169.953
1.316
TTT
27
hecc
1.450
-168.878
1.353
TTT
28
hecc
3.533
-165.084
-0.015
TTT
29
hecc
2.311
-167.438
-5.551
TTT
30
hecc
1.912
-166.817
-3.232
TTT
31
hecc
1.789
-168.662
-1.327
TTT
32
hecc
1.628
-169.936
-0.547
TTT
33
hecc
1.558
-170.059
0.123
TTT
34
hecc
1.610
-169.436
0.877
TTT
35
hecc
1.850
-168.055
0.954
TTT
36
hecc
3.651
-165.093
-0.099
TTT
37
hecc
1.595
-168.134
0.155
TTT
38
hecc
3.705
-165.067
-0.015
TTT
39
hecc
2.190
-167.627
-5.047
TTT
40
hecc
2.075
-166.735
-1.560
TTT
41
hecc
1.936
-168.412
0.021
TTT
42
hecc
1.843
-169.007
0.691
TTT
43
hecc
1.846
-168.955
1.558
TTT
44
hecc
1.899
-168.874
2.393
TTT
45
hecc
2.054
-168.510
2.726
TTT
46
hecc
3.612
-165.081
-0.019
TTT
47
hecc
2.484
-167.240
-6.299
TTT
48
hecc
2.361
-166.341
-3.297
TTT
49
hecc
2.346
-168.104
-2.036
TTT
50
hecc
2.049
-168.778
-1.163
TTT
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