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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
atom_E
ASE-calculator name (calculator)
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_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_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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
no_equ_15
✕
distance
✕
Age
✕
Charge
✕
no_equ_25
✕
1
Cu
54
Li
ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
1.865
15M
0.000
-
2
BeCu
54
ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
1.012
15M
0.000
-
3
Cu
54
B
ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
0.409
15M
0.000
-
4
Cu
54
C
ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
0.260
15M
0.000
-
5
Cu
54
N
ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
0.399
15M
0.000
-
6
Cu
54
O
ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
0.772
15M
0.000
-
7
Cu
54
F
ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
1.238
15M
0.000
-
8
Cu
54
Ar
ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007
3.861
15M
0.000
ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005
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