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SAGAR
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MATLAB-code
ASE database
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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 126-150 out of 414
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ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Charge
✕
Energy
✕
126
C
60
H
18
53M
0.000
-594.145
127
C
60
H
18
53M
0.000
-594.209
128
C
60
H
18
53M
0.000
-590.633
129
C
60
H
18
53M
0.000
-587.310
130
C
60
H
18
53M
0.000
-594.058
131
C
60
H
18
53M
0.000
-597.240
132
C
60
H
18
53M
0.000
-592.813
133
C
60
H
18
53M
0.000
-591.232
134
C
60
H
18
53M
0.000
-594.023
135
C
60
H
18
53M
0.000
-592.370
136
C
60
H
18
53M
0.000
-590.608
137
C
60
H
18
53M
0.000
-597.307
138
C
60
H
18
53M
0.000
-595.513
139
C
60
H
18
53M
0.000
-586.798
140
C
60
H
18
53M
0.000
-588.819
141
C
60
H
18
53M
0.000
-596.461
142
C
60
H
18
53M
0.000
-591.465
143
C
60
H
18
53M
0.000
-590.549
144
C
60
H
18
53M
0.000
-595.432
145
C
60
H
18
53M
0.000
-594.683
146
C
60
H
18
53M
0.000
-596.923
147
C
60
H
18
53M
0.000
-596.400
148
C
60
H
18
53M
0.000
-598.716
149
C
60
H
18
53M
0.000
-594.418
150
C
60
H
18
53M
0.000
-595.983
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