Cu54F

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 7
Total energy -195.280 eV
Maximum force 0.006 eV/Ang
Maximum stress on unit cell 0.009 eV/Ang3
Sum of atomic masses in unit cell 3450.482 au
Age 14.510 months

Miscellaneous

Items
Dipole_val 0.677
ads_E -4.264
ads_site f
atom_E -0.424
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
distance 1.238
Chemical formula Cu54F
Magnetic moment -0.000 au
Number of atoms 55
no_equ_1 ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
no_equ_10 ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
no_equ_11 ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
no_equ_12 ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
no_equ_13 ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
no_equ_14 ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
no_equ_15 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
no_equ_2 ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637
no_equ_3 ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
no_equ_4 ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
no_equ_5 ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
no_equ_6 ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
no_equ_7 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
no_equ_8 ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
no_equ_9 ratio:1.160,dipole:5.403,distance:3.050,ads_E:-2.006
Periodic boundary conditions [ True True True]
plane_index 100
slab_E -190.592
str_E -195.280
Random (unique) ID 595d4c13b40505314ed4d66471c18ede
Username hecc
Volume of unit cell 1730.483 Ang3