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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)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
no_equ_1
no_equ_10
no_equ_11
no_equ_13
no_equ_14
no_equ_15
no_equ_16
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
✕
distance
✕
no_equ_17
✕
Volume
✕
no_equ_12
✕
Mass
✕
1
Cu
54
Li
1.865
-
1730.483
ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
3438.424
2
BeCu
54
1.012
ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
1730.483
ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
3440.496
3
Cu
54
B
0.409
ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
1730.483
ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
3442.294
4
Cu
54
C
0.260
ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
1730.483
ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
3443.495
5
Cu
54
N
0.399
ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
1730.483
ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
3445.491
6
Cu
54
O
0.772
-
1730.483
ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
3447.483
7
Cu
54
F
1.238
-
1730.483
ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
3450.482
8
Cu
54
Ar
3.861
ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006
1730.483
ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010
3471.432
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