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 1-17 out of 17
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)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
Mass
✕
PBC
✕
Volume
✕
1
B
30
0.340
hecc
324.300
TTT
1350.429
2
B
36
0.343
hecc
389.160
TTT
1610.767
3
B
16
0.278
hecc
172.960
TTT
1073.421
4
B
42
0.333
hecc
454.020
TTT
1848.329
5
B
48
0.322
hecc
518.880
TTT
2127.808
6
B
12
0.808
hecc
129.720
TTT
799.518
7
B
22
0.323
hecc
237.820
TTT
1455.555
8
B
22
0.543
hecc
237.820
TTT
1454.769
9
B
42
0.270
hecc
454.020
TTT
1865.752
10
B
48
0.231
hecc
518.880
TTT
2119.239
11
B
54
0.258
hecc
583.740
TTT
2392.389
12
B
18
0.292
hecc
194.580
TTT
1181.800
13
B
54
0.277
hecc
583.740
TTT
2379.258
14
B
60
0.286
hecc
648.600
TTT
2646.235
15
B
24
0.244
hecc
259.440
TTT
1562.841
16
B
30
0.279
hecc
324.300
TTT
1323.935
17
B
36
0.252
hecc
389.160
TTT
1585.469
«
1
»