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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
gap
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
smax
Maximum stress on unit cell
eV/Ang
3
symmetry_op_number
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 31
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VASP file
last_column file
Convex Diagram
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Net charge in unit cell (charge)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Rows: 25
10
25
50
100
200
Maximum force
✕
Username
✕
Volume
✕
symmetry_op_number
✕
Energy
✕
Maximum stress
✕
Calculator
✕
Age
✕
gap
✕
Mass
✕
PBC
✕
0.008
hecc
8000.000
1
-527.448
0.000
unknown
6y
1.145
17285.869
TTT
0.009
hecc
8000.000
1
-527.502
0.000
unknown
6y
1.353
17285.869
TTT
0.008
hecc
8000.000
1
-528.287
0.000
unknown
6y
1.109
17285.869
TTT
0.009
hecc
8000.000
2
-528.667
0.000
unknown
6y
1.464
17285.869
TTT
0.008
hecc
8000.000
1
-527.428
0.000
unknown
6y
1.122
17285.869
TTT
0.009
hecc
8000.000
1
-527.178
0.000
unknown
6y
0.962
17285.869
TTT
0.009
hecc
8000.000
1
-527.244
0.000
unknown
6y
0.903
17285.869
TTT
0.009
hecc
8000.000
1
-527.274
0.000
unknown
6y
0.973
17285.869
TTT
0.008
hecc
8000.000
1
-527.248
0.000
unknown
6y
0.863
17285.869
TTT
0.009
hecc
8000.000
1
-527.329
0.000
unknown
6y
0.962
17285.869
TTT
0.010
hecc
8000.000
1
-527.099
0.000
unknown
6y
0.744
17285.869
TTT
0.009
hecc
8000.000
1
-527.015
0.000
unknown
6y
0.697
17285.869
TTT
0.009
hecc
8000.000
1
-527.133
0.000
unknown
6y
0.848
17285.869
TTT
0.009
hecc
8000.000
1
-527.167
0.000
unknown
6y
0.875
17285.869
TTT
0.008
hecc
8000.000
1
-526.968
0.000
unknown
6y
0.602
17285.869
TTT
0.007
hecc
8000.000
1
-527.191
0.000
unknown
6y
0.877
17285.869
TTT
0.009
hecc
8000.000
1
-527.246
0.000
unknown
6y
1.030
17285.869
TTT
0.009
hecc
8000.000
1
-527.002
0.000
unknown
6y
0.751
17285.869
TTT
0.007
hecc
8000.000
1
-527.048
0.000
unknown
6y
0.739
17285.869
TTT
0.007
hecc
8000.000
1
-526.957
0.000
unknown
6y
0.634
17285.869
TTT
0.009
hecc
8000.000
1
-527.048
0.000
unknown
6y
0.749
17285.869
TTT
0.008
hecc
8000.000
1
-526.981
0.000
unknown
6y
0.695
17285.869
TTT
0.008
hecc
8000.000
1
-526.933
0.000
unknown
6y
0.587
17285.869
TTT
0.008
hecc
8000.000
1
-527.088
0.000
unknown
6y
0.925
17285.869
TTT
0.009
hecc
8000.000
1
-526.905
0.000
unknown
6y
0.610
17285.869
TTT
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