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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 51-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Mass
✕
Volume
✕
atom_E
✕
Calculator
✕
PBC
✕
Maximum force
✕
51
17285.869
2654.442
-1.888
vasp
TTT
0.004
52
17285.869
2654.442
-0.945
vasp
TTT
0.009
53
17285.869
2654.442
-0.243
vasp
TTT
0.008
54
17285.869
2654.442
-0.025
vasp
TTT
0.005
55
17285.869
3649.858
-1.117
vasp
TTT
0.010
56
17285.869
3649.858
0.002
vasp
TTT
0.008
57
17285.869
3649.858
-0.299
vasp
TTT
0.010
58
17285.869
3649.858
-0.039
vasp
TTT
0.007
59
17285.869
3649.858
-0.349
vasp
TTT
0.009
60
17285.869
3649.858
-1.248
vasp
TTT
0.009
61
17285.869
3649.858
-3.124
vasp
TTT
0.007
62
17285.869
3649.858
-1.533
vasp
TTT
0.008
63
17285.869
3649.858
-0.424
vasp
TTT
0.010
64
17285.869
3649.858
-0.013
vasp
TTT
0.008
65
17285.869
3649.858
-0.225
vasp
TTT
0.006
66
17285.869
3649.858
-0.004
vasp
TTT
0.005
67
17285.869
3649.858
-0.295
vasp
TTT
0.005
68
17285.869
3649.858
-0.830
vasp
TTT
0.007
69
17285.869
3649.858
-1.888
vasp
TTT
0.009
70
17285.869
3649.858
-0.945
vasp
TTT
0.005
71
17285.869
3649.858
-0.243
vasp
TTT
0.010
72
17285.869
3649.858
-0.025
vasp
TTT
0.007
73
17285.869
3649.858
-1.117
vasp
TTT
0.009
74
17285.869
3649.858
0.002
vasp
TTT
0.010
75
17285.869
3649.858
-0.299
vasp
TTT
0.010
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