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MATLAB-code
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
Maximum force (fmax)
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
76
Au
72
Be
-222.247
77
Au
72
B
-224.037
78
Au
72
C
-224.356
79
Au
72
N
-223.581
80
Au
72
O
-223.229
81
Au
72
F
-222.245
82
Au
72
Ne
-218.548
83
Au
72
Na
-221.145
84
Au
72
Mg
-220.986
85
AlAu
72
-222.861
86
Au
72
Si
-223.955
87
Au
72
P
-223.843
88
Au
72
S
-222.907
89
Au
72
Cl
-221.497
90
Au
72
Ar
-218.552
91
Au
72
H
-221.957
92
Au
72
He
-218.530
93
Au
72
Li
-221.258
94
Au
72
Be
-221.998
95
Au
72
B
-224.163
96
Au
72
C
-224.114
97
Au
72
N
-223.914
98
Au
72
O
-223.523
99
Au
72
F
-222.402
100
Au
72
Ne
-218.547
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