Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
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
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 31
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
Formula
✕
PBC
✕
Maximum force
✕
Volume
✕
B
30
TTT
0.340
1350.429
B
36
TTT
0.343
1610.767
B
16
TTT
0.278
1073.421
B
42
TTT
0.333
1848.329
B
48
TTT
0.322
2127.808
B
12
TTT
0.808
799.518
B
22
TTT
0.323
1455.555
B
22
TTT
0.543
1454.769
B
42
TTT
0.270
1865.752
B
48
TTT
0.231
2119.239
B
54
TTT
0.258
2392.389
B
18
TTT
0.292
1181.800
B
54
TTT
0.277
2379.258
B
60
TTT
0.286
2646.235
B
24
TTT
0.244
1562.841
B
30
TTT
0.279
1323.935
B
36
TTT
0.252
1585.469
«
1
2
»