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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
no_equ_1
no_equ_10
no_equ_11
no_equ_12
no_equ_13
no_equ_14
no_equ_15
no_equ_16
no_equ_17
no_equ_18
no_equ_19
no_equ_2
no_equ_20
no_equ_21
no_equ_22
no_equ_23
no_equ_24
no_equ_25
no_equ_26
no_equ_27
no_equ_28
no_equ_29
no_equ_3
no_equ_30
no_equ_31
no_equ_4
no_equ_5
no_equ_6
no_equ_7
no_equ_8
no_equ_9
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 1-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
no_equ_1
no_equ_10
no_equ_11
no_equ_12
no_equ_13
no_equ_14
no_equ_15
no_equ_17
no_equ_18
no_equ_19
no_equ_2
no_equ_20
no_equ_21
no_equ_22
no_equ_23
no_equ_24
no_equ_25
no_equ_26
no_equ_27
no_equ_28
no_equ_29
no_equ_3
no_equ_30
no_equ_31
no_equ_4
no_equ_5
no_equ_6
no_equ_7
no_equ_8
no_equ_9
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Charge
✕
no_equ_16
✕
1
Cu
54
Li
1730.483
0.000
ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
2
BeCu
54
1730.483
0.000
ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696
3
Cu
54
B
1730.483
0.000
ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007
4
Cu
54
C
1730.483
0.000
ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
5
Cu
54
N
1730.483
0.000
ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
6
Cu
54
O
1730.483
0.000
ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
7
Cu
54
F
1730.483
0.000
-
8
Cu
54
Ar
1730.483
0.000
ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006
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