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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 76-100 out of 414
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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Energy
✕
Username
✕
76
-593.092
mse-gucc
77
-591.502
mse-gucc
78
-591.422
mse-gucc
79
-595.896
mse-gucc
80
-592.609
mse-gucc
81
-593.856
mse-gucc
82
-595.938
mse-gucc
83
-591.549
mse-gucc
84
-596.450
mse-gucc
85
-596.376
mse-gucc
86
-584.608
mse-gucc
87
-585.585
mse-gucc
88
-595.464
mse-gucc
89
-593.226
mse-gucc
90
-592.500
mse-gucc
91
-592.846
mse-gucc
92
-591.831
mse-gucc
93
-591.313
mse-gucc
94
-592.214
mse-gucc
95
-596.062
mse-gucc
96
-595.935
mse-gucc
97
-594.593
mse-gucc
98
-592.310
mse-gucc
99
-595.720
mse-gucc
100
-593.086
mse-gucc
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