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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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VASP file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Calculator
✕
PBC
✕
str_E
✕
51
vasp
TTT
-168.614
52
vasp
TTT
-168.287
53
vasp
TTT
-167.708
54
vasp
TTT
-165.092
55
vasp
TTT
-221.327
56
vasp
TTT
-218.530
57
vasp
TTT
-221.779
58
vasp
TTT
-222.351
59
vasp
TTT
-223.965
60
vasp
TTT
-224.158
61
vasp
TTT
-223.660
62
vasp
TTT
-223.013
63
vasp
TTT
-221.958
64
vasp
TTT
-218.548
65
vasp
TTT
-221.255
66
vasp
TTT
-221.237
67
vasp
TTT
-223.165
68
vasp
TTT
-224.334
69
vasp
TTT
-224.246
70
vasp
TTT
-222.981
71
vasp
TTT
-221.174
72
vasp
TTT
-218.555
73
vasp
TTT
-221.601
74
vasp
TTT
-218.530
75
vasp
TTT
-221.672
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