Cu54O

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 6
Total energy -197.510 eV
Maximum force 0.008 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 3447.483 au
Age 7.331 months

Miscellaneous

Items
Dipole_val 0.473
ads_E -5.385
ads_site f
atom_E -1.533
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 0.772
Chemical formula Cu54O
Magnetic moment 0.000 au
Number of atoms 55
no_equ_1 ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
no_equ_10 ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
no_equ_11 ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
no_equ_12 ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
no_equ_13 ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
no_equ_14 ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
no_equ_15 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
no_equ_16 ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168
no_equ_2 ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909
no_equ_3 ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
no_equ_4 ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
no_equ_5 ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
no_equ_6 ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
no_equ_7 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
no_equ_8 ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
no_equ_9 ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -197.510
Random (unique) ID 300141b0449449af0b566fa3f6b40fb8
Username hecc
Volume of unit cell 1730.483 Ang3