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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
perms_number
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 201-31 out of 31
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
PBC
✕
201
C
60
H
36
0.010
unknown
TTT
202
C
60
H
36
0.010
unknown
TTT
203
C
60
H
36
0.011
unknown
TTT
204
C
60
H
36
0.009
unknown
TTT
205
C
60
H
36
0.029
unknown
TTT
206
C
60
H
36
0.010
unknown
TTT
207
C
60
H
36
0.007
unknown
TTT
208
C
60
H
36
0.011
unknown
TTT
209
C
60
H
36
0.009
unknown
TTT
210
C
60
H
36
0.010
unknown
TTT
211
C
60
H
36
0.150
unknown
TTT
212
C
60
H
36
0.008
unknown
TTT
213
C
60
H
36
0.959
unknown
TTT
214
C
60
H
36
0.009
unknown
TTT
215
C
60
H
36
0.008
unknown
TTT
216
C
60
H
36
0.012
unknown
TTT
217
C
60
H
36
0.014
unknown
TTT
218
C
60
H
36
0.009
unknown
TTT
219
C
60
H
36
0.007
unknown
TTT
220
C
60
H
36
0.010
unknown
TTT
221
C
60
H
36
0.009
unknown
TTT
222
C
60
H
36
0.008
unknown
TTT
223
C
60
H
36
0.018
unknown
TTT
224
C
60
H
36
0.012
unknown
TTT
225
C
60
H
36
0.009
unknown
TTT
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