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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 201-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
PBC
✕
Number of atoms
✕
Mass
✕
Energy
✕
201
TTT
96
756.948
-659.439
202
TTT
96
756.948
-657.992
203
TTT
96
756.948
-658.584
204
TTT
96
756.948
-658.203
205
TTT
96
756.948
-655.726
206
TTT
96
756.948
-656.445
207
TTT
96
756.948
-657.379
208
TTT
96
756.948
-660.380
209
TTT
96
756.948
-657.333
210
TTT
96
756.948
-658.805
211
TTT
96
756.948
-657.010
212
TTT
96
756.948
-659.271
213
TTT
96
756.948
-655.333
214
TTT
96
756.948
-660.051
215
TTT
96
756.948
-658.738
216
TTT
96
756.948
-659.073
217
TTT
96
756.948
-655.283
218
TTT
96
756.948
-659.752
219
TTT
96
756.948
-654.372
220
TTT
96
756.948
-656.804
221
TTT
96
756.948
-659.116
222
TTT
96
756.948
-656.198
223
TTT
96
756.948
-655.998
224
TTT
96
756.948
-659.681
225
TTT
96
756.948
-652.735
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