The postprocessing of the data is implemented in the python script ZPanalysis-new-def.py in this folder.
Where the analysed data come from zeta-for-analysis/ folder and subfolders first/ second/ third/ fourth/. 
In each subfolder the postprocessed data for each trajectory are stored in the file data-[name_trajectory_file].csv, 
in particular, for every Ca2+ ion (type 17, mol 2134) the following values are calculated:
- id
- label -- defines the cathegory mobile/immobile and subcathegories
- avg_osi -- average number of O(Si) type 11 the Ca is coordinated to (over the trajectory)
- avg_oh -- average number of O(oh) type 15, and not coordinated to a Si (inserted manually), the Ca is coordinated to (over the trajectory)
- avg_ow -- average number of O(w) type 13 the Ca is coordinated to (over the trajectory)
- avg_d_sichain -- average distance in z direction from the closest Si chain

where we defined immobile an ion with average-MSD < 1, mobile if average-MSD > 50 and mid if 1 <= average-MSD <= 50.
Plus the immobile cathegory is divided in:
- IMM1: Ca coordinated to more than 0.6 O(Si) and less than 0.1 O(oh) on average during the trajectory
- IMM2: Ca coordinated to more than 0.6 O(oh) and less than 0.1 O(Si) on average during the trajectory
- IMM3: Ca coordinated to more than 0.6 O(Si) and more than 0.6 O(oh) on average during the trajectory
- IMM_oth: Ca coordinated to less than 0.6 O(Si) and less than 0.1 O(oh) on average during the trajectory


Then in the folder zeta-for-analysis/ there is a summary with the averages of those quantities grouped by Ca-type, meaning:

- folder 
- file -- trajectory file we are using
- n_imm1 -- number of Ca2+ in the trajectory classified as IMM1
- n_imm2 -- number of Ca2+ in the trajectory classified as IMM2
- n_imm3 -- number of Ca2+ in the trajectory classified as IMM3
- n_imm_oth -- number of Ca2+ in the trajectory not classified as either IMM1, IMM2, IMM3
- n_mob -- number of Ca2+ in the trajectory classified as MOB (mobile)
- n_mid -- number of Ca2+ in the trajectory not classified as immobile or mobile, their MSD has an intermediate value... interesting behaviour!!
- avg_oh_imm1 -- averaged coordination number of Ca IMM1 to O(oh) (type 15 and not coordinated to Si)
- avg_oh_imm2 -- same
- avg_oh_imm3 -- same
- avg_oh_imm_oth -- same
- avg_oh_mob -- same
- avg_oh_mid -- same
- avg_osi_imm1 -- averaged coordination number of Ca IMM1 to O(Si) (type 11)
- avg_osi_imm2 -- same
- avg_osi_imm3 -- same
- avg_osi_imm_oth -- same
- avg_osi_mob -- same
- avg_osi_mid -- same
- avg_ow_imm1 -- averaged coordination number of Ca IMM1 to O(w) (type 13)
- avg_ow_imm2 -- same
- avg_ow_imm3 -- same
- avg_ow_imm_oth -- same
- avg_ow_mob -- same
- avg_ow_mid -- same
- avg_z_imm1 -- averaged distance in z direction of Ca IMM1 from the closest Si chain
- avg_z_imm2 -- same
- avg_z_imm3 -- same
- avg_z_imm_oth -- same
- avg_z_mob -- same
- avg_z_mid -- same
- avg_Cl_z_dist -- averaged distance over the trajectory and all Cl- ions from the closest Si-chain