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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
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Number of atoms (natoms)
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_25
no_equ_26
no_equ_27
no_equ_29
no_equ_3
no_equ_30
no_equ_31
no_equ_5
no_equ_6
no_equ_7
no_equ_8
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
✕
no_equ_28
✕
Mass
✕
Magnetic moment
✕
Age
✕
no_equ_1
✕
no_equ_4
✕
Volume
✕
no_equ_24
✕
no_equ_16
✕
ads_E
✕
no_equ_9
✕
1
Cu
54
Li
-
3438.424
0.000
13M
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
1730.483
-
ratio:1.9,dipole:-3.128,distance:12.609,ads_E:-0.058
-2.222
ratio:1.15,dipole:-3.511,distance:3.666,ads_E:-0.744
2
BeCu
54
-
3440.496
-0.000
13M
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
1730.483
-
ratio:1.5,dipole:-0.0113499,distance:6.50408,ads_E:-0.00416696
-2.934
ratio:1.16,dipole:-0.39644,distance:2.7435,ads_E:-0.772653
3
Cu
54
B
-
3442.294
0.000
13M
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
1730.483
-
ratio:2.000,dipole:-1.008,distance:10.843,ads_E:-0.007
-5.472
ratio:1.160,dipole:0.981,distance:2.032,ads_E:-3.278
4
Cu
54
C
-
3443.495
-0.000
13M
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
1730.483
-
ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
-6.254
ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
5
Cu
54
N
-
3445.491
-0.000
13M
ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
1730.483
-
ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007
-4.599
ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933
6
Cu
54
O
-
3447.483
0.000
13M
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
1730.483
-
ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
-5.385
ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
7
Cu
54
F
-
3450.482
-0.000
13M
ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
1730.483
-
-
-4.264
ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
8
Cu
54
Ar
ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005
3471.432
-0.000
13M
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500
ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057
1730.483
ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005
ratio:1.2,dipole:0.005,distance:6.259,ads_E:-0.006
0.020
ratio:1.06,dipole:-0.003,distance:4.359,ads_E:-0.016
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