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
perms_num
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 101-31 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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Charge
✕
Energy
✕
Volume
✕
101
C
60
H
24
84
0.000
-617.594
5717.472
102
C
60
H
24
84
0.000
-620.184
7459.339
103
C
60
H
24
84
0.000
-620.395
5119.733
104
C
60
H
24
84
0.000
-621.436
4886.669
105
C
60
H
24
84
0.000
-620.141
3955.772
106
C
60
H
24
84
0.000
-619.459
4104.944
107
C
60
H
24
84
0.000
-620.162
5504.026
108
C
60
H
24
84
0.000
-619.929
5029.093
109
C
60
H
24
84
0.000
-618.910
5308.214
110
C
60
H
24
84
0.000
-623.037
3636.677
111
C
60
H
24
84
0.000
-533.595
896.416
112
C
60
H
24
84
0.000
-621.943
8000.000
113
C
60
H
24
84
0.000
-623.638
8000.000
114
C
60
H
24
84
0.000
-622.597
8000.000
115
C
60
H
24
84
0.000
-621.097
3713.968
116
C
60
H
24
84
0.000
-623.414
6647.556
117
C
60
H
24
84
0.000
-614.824
7381.713
118
C
60
H
24
84
0.000
-616.410
7334.383
119
C
60
H
24
84
0.000
-616.110
6676.130
120
C
60
H
24
84
0.000
-615.559
7768.387
121
C
60
H
24
84
0.000
-616.335
7308.251
122
C
60
H
24
84
0.000
-620.341
8000.000
123
C
60
H
24
84
0.000
-618.772
4174.505
124
C
60
H
24
84
0.000
-615.353
7708.421
125
C
60
H
24
84
0.000
-618.136
8000.000
«
1
2
»