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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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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
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)
Rows: 25
10
25
50
100
200
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ID
✕
Volume
✕
Calculator
✕
Maximum force
✕
126
4318.091
vasp
0.603
127
6644.899
vasp
0.406
128
4390.299
vasp
0.860
129
3693.199
vasp
0.836
130
3589.963
vasp
0.728
131
4199.204
vasp
0.428
132
3932.583
vasp
0.981
133
8000.000
vasp
0.009
134
5678.330
vasp
0.745
135
6807.479
vasp
0.211
136
4300.008
vasp
1.121
137
5083.044
vasp
1.178
138
8000.000
vasp
0.009
139
8000.000
vasp
0.009
140
5003.219
vasp
1.262
141
8000.000
vasp
0.010
142
5189.686
vasp
0.359
143
4728.098
vasp
0.620
144
6352.521
vasp
0.302
145
5131.039
vasp
0.723
146
3865.164
vasp
0.344
147
5691.049
vasp
0.837
148
5399.219
vasp
0.771
149
8000.000
vasp
0.008
150
5236.911
vasp
0.840
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