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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
str_E
✕
76
Au
72
Be
14190.605
-222.247
77
Au
72
B
14192.403
-224.037
78
Au
72
C
14193.604
-224.356
79
Au
72
N
14195.600
-223.581
80
Au
72
O
14197.592
-223.229
81
Au
72
F
14200.591
-222.245
82
Au
72
Ne
14201.773
-218.548
83
Au
72
Na
14204.583
-221.145
84
Au
72
Mg
14205.898
-220.986
85
AlAu
72
14208.575
-222.861
86
Au
72
Si
14209.678
-223.955
87
Au
72
P
14212.567
-223.843
88
Au
72
S
14213.653
-222.907
89
Au
72
Cl
14217.043
-221.497
90
Au
72
Ar
14221.541
-218.552
91
Au
72
H
14182.601
-221.957
92
Au
72
He
14185.596
-218.530
93
Au
72
Li
14188.533
-221.258
94
Au
72
Be
14190.605
-221.998
95
Au
72
B
14192.403
-224.163
96
Au
72
C
14193.604
-224.114
97
Au
72
N
14195.600
-223.914
98
Au
72
O
14197.592
-223.523
99
Au
72
F
14200.591
-222.402
100
Au
72
Ne
14201.773
-218.547
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