Cu54C

Basic properties

Axis x y z Periodic
1 7.713 0.000 0.000 True
2 0.000 7.713 0.000 True
3 0.000 0.000 29.088 True
Lengths: 7.713 7.713 29.088
Angles: 90.000 90.000 90.000
band structure
dos
Key Value
Uniqe row ID 4
Total energy -198.094 eV
Maximum force 0.010 eV/Ang
Maximum stress on unit cell 0.008 eV/Ang3
Sum of atomic masses in unit cell 3443.495 au
Age 7.330 months

Miscellaneous

Items
Dipole_val 0.431
ads_E -6.254
ads_site f
atom_E -1.248
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.260
Chemical formula Cu54C
Magnetic moment -0.000 au
Number of atoms 55
no_equ_1 ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
no_equ_10 ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
no_equ_11 ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
no_equ_12 ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
no_equ_13 ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
no_equ_14 ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
no_equ_15 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
no_equ_16 ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513
no_equ_17 ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
no_equ_18 ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
no_equ_19 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837
no_equ_2 ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067
no_equ_20 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715
no_equ_21 ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
no_equ_3 ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
no_equ_4 ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
no_equ_5 ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
no_equ_6 ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
no_equ_7 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
no_equ_8 ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
no_equ_9 ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -198.094
Random (unique) ID 5b9ec0af3c1903a2daf5fb3877a2bae5
Username hecc
Volume of unit cell 1730.483 Ang3