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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
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
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 76-100 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
str_E
✕
76
-222.247
77
-224.037
78
-224.356
79
-223.581
80
-223.229
81
-222.245
82
-218.548
83
-221.145
84
-220.986
85
-222.861
86
-223.955
87
-223.843
88
-222.907
89
-221.497
90
-218.552
91
-221.957
92
-218.530
93
-221.258
94
-221.998
95
-224.163
96
-224.114
97
-223.914
98
-223.523
99
-222.402
100
-218.547
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