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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_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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_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
Periodic boundary conditions (pbc)
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
✕
ads_E
✕
Maximum force
✕
no_equ_14
✕
plane_index
✕
distance
✕
Magnetic moment
✕
1
Cu
54
Li
-2.222
0.009
ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
100
1.865
0.000
2
BeCu
54
-2.934
0.010
ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448
100
1.012
-0.000
3
Cu
54
B
-5.472
0.005
ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193
100
0.409
0.000
4
Cu
54
C
-6.254
0.010
ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
100
0.260
-0.000
5
Cu
54
N
-4.599
0.005
ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
100
0.399
-0.000
6
Cu
54
O
-5.385
0.008
ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
100
0.772
0.000
7
Cu
54
F
-4.264
0.006
ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
100
1.238
-0.000
8
Cu
54
Ar
0.020
0.007
ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008
100
3.861
-0.000
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