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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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ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
Age
✕
Dipole_val
✕
str_E
✕
Volume
✕
76
Au
72
Be
0.013
0.009
15M
-0.299
-222.247
3649.858
77
Au
72
B
0.012
0.006
15M
0.021
-224.037
3649.858
78
Au
72
C
0.011
0.007
15M
0.079
-224.356
3649.858
79
Au
72
N
0.012
0.009
15M
0.957
-223.581
3649.858
80
Au
72
O
0.012
0.010
15M
1.357
-223.229
3649.858
81
Au
72
F
0.012
0.009
15M
1.379
-222.245
3649.858
82
Au
72
Ne
0.013
0.007
15M
-0.009
-218.548
3649.858
83
Au
72
Na
0.014
0.004
15M
-3.991
-221.145
3649.858
84
Au
72
Mg
0.013
0.005
15M
-2.085
-220.986
3649.858
85
AlAu
72
0.013
0.006
15M
-0.667
-222.861
3649.858
86
Au
72
Si
0.013
0.009
15M
-0.217
-223.955
3649.858
87
Au
72
P
0.012
0.007
15M
-0.015
-223.843
3649.858
88
Au
72
S
0.012
0.009
15M
0.997
-222.907
3649.858
89
Au
72
Cl
0.012
0.010
15M
1.110
-221.497
3649.858
90
Au
72
Ar
0.013
0.006
15M
-0.110
-218.552
3649.858
91
Au
72
H
0.013
0.008
15M
0.080
-221.957
3649.858
92
Au
72
He
0.013
0.009
15M
-0.023
-218.530
3649.858
93
Au
72
Li
0.014
0.009
15M
-4.421
-221.258
3649.858
94
Au
72
Be
0.012
0.006
15M
-1.284
-221.998
3649.858
95
Au
72
B
0.012
0.007
15M
-0.273
-224.163
3649.858
96
Au
72
C
0.012
0.009
15M
0.571
-224.114
3649.858
97
Au
72
N
0.013
0.010
15M
1.173
-223.914
3649.858
98
Au
72
O
0.013
0.010
15M
1.637
-223.523
3649.858
99
Au
72
F
0.013
0.009
15M
1.741
-222.402
3649.858
100
Au
72
Ne
0.013
0.007
15M
-0.015
-218.547
3649.858
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