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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)
slab_E
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
plane_index
✕
Energy
✕
Volume
✕
str_E
✕
Username
✕
76
Au
72
Be
110
-222.247
3649.858
-222.247
hecc
77
Au
72
B
110
-224.037
3649.858
-224.037
hecc
78
Au
72
C
110
-224.356
3649.858
-224.356
hecc
79
Au
72
N
110
-223.581
3649.858
-223.581
hecc
80
Au
72
O
110
-223.229
3649.858
-223.229
hecc
81
Au
72
F
110
-222.245
3649.858
-222.245
hecc
82
Au
72
Ne
110
-218.548
3649.858
-218.548
hecc
83
Au
72
Na
110
-221.145
3649.858
-221.145
hecc
84
Au
72
Mg
110
-220.986
3649.858
-220.986
hecc
85
AlAu
72
110
-222.861
3649.858
-222.861
hecc
86
Au
72
Si
110
-223.955
3649.858
-223.955
hecc
87
Au
72
P
110
-223.843
3649.858
-223.843
hecc
88
Au
72
S
110
-222.907
3649.858
-222.907
hecc
89
Au
72
Cl
110
-221.497
3649.858
-221.497
hecc
90
Au
72
Ar
110
-218.552
3649.858
-218.552
hecc
91
Au
72
H
110
-221.957
3649.858
-221.957
hecc
92
Au
72
He
110
-218.530
3649.858
-218.530
hecc
93
Au
72
Li
110
-221.258
3649.858
-221.258
hecc
94
Au
72
Be
110
-221.998
3649.858
-221.998
hecc
95
Au
72
B
110
-224.163
3649.858
-224.163
hecc
96
Au
72
C
110
-224.114
3649.858
-224.114
hecc
97
Au
72
N
110
-223.914
3649.858
-223.914
hecc
98
Au
72
O
110
-223.523
3649.858
-223.523
hecc
99
Au
72
F
110
-222.402
3649.858
-222.402
hecc
100
Au
72
Ne
110
-218.547
3649.858
-218.547
hecc
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