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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 76-8 out of 8
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
slab_E
✕
str_E
✕
Magnetic moment
✕
Number of atoms
✕
Formula
✕
Age
✕
PBC
✕
atom_E
✕
76
-218.527
-222.247
0.000
73
Au
72
Be
15M
TTT
-0.039
77
-218.527
-224.037
0.000
73
Au
72
B
15M
TTT
-0.349
78
-218.527
-224.356
0.000
73
Au
72
C
15M
TTT
-1.248
79
-218.527
-223.581
0.000
73
Au
72
N
15M
TTT
-3.124
80
-218.527
-223.229
-0.000
73
Au
72
O
15M
TTT
-1.533
81
-218.527
-222.245
0.000
73
Au
72
F
15M
TTT
-0.424
82
-218.527
-218.548
0.000
73
Au
72
Ne
15M
TTT
-0.013
83
-218.527
-221.145
-0.000
73
Au
72
Na
15M
TTT
-0.225
84
-218.527
-220.986
-0.000
73
Au
72
Mg
15M
TTT
-0.004
85
-218.527
-222.861
0.000
73
AlAu
72
15M
TTT
-0.295
86
-218.527
-223.955
-0.000
73
Au
72
Si
15M
TTT
-0.830
87
-218.527
-223.843
-0.000
73
Au
72
P
15M
TTT
-1.888
88
-218.527
-222.907
-0.000
73
Au
72
S
15M
TTT
-0.945
89
-218.527
-221.497
-0.000
73
Au
72
Cl
15M
TTT
-0.243
90
-218.527
-218.552
-0.000
73
Au
72
Ar
15M
TTT
-0.025
91
-218.527
-221.957
0.000
73
Au
72
H
15M
TTT
-1.117
92
-218.527
-218.530
0.000
73
Au
72
He
15M
TTT
0.002
93
-218.527
-221.258
-0.000
73
Au
72
Li
15M
TTT
-0.299
94
-218.527
-221.998
-0.000
73
Au
72
Be
15M
TTT
-0.039
95
-218.527
-224.163
-0.000
73
Au
72
B
15M
TTT
-0.349
96
-218.527
-224.114
-0.000
73
Au
72
C
15M
TTT
-1.248
97
-218.527
-223.914
0.000
73
Au
72
N
15M
TTT
-3.124
98
-218.527
-223.523
-0.000
73
Au
72
O
15M
TTT
-1.533
99
-218.527
-222.402
-0.000
73
Au
72
F
15M
TTT
-0.424
100
-218.527
-218.547
-0.000
73
Au
72
Ne
15M
TTT
-0.013
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