surface_area_sa density has no units - Githubissues

lsmo-epfl / aiida-zeopp

AiiDA plugin for zeo++

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surface_area_sa density has no units #4

Closed ltalirz closed 6 years ago

ltalirz commented 6 years ago

verdi data parameter show 3911
{
  "ASA_A^2": 802.835, 
  "ASA_m^2/cm^3": 1251.47, 
  "ASA_m^2/g": 1672.62, 
  "Channel_surface_area_A^2": 802.835, 
  "Density": 0.748207, 
  "NASA_A^2": 270.403, 
  "NASA_m^2/cm^3": 421.506, 
  "NASA_m^2/g": 563.354, 
  "Number_of_channels": 1, 
  "Number_of_pockets": 1, 
  "Pocket_surface_area_A^2": 270.403, 
  "Unitcell_volume": 6415.16
}

Also

this is a zeo++ bug (same in the .sa format)
same for unitcell_volume
strictly speaking, the quantities should be called ASA_A^2, ASA/V_m^2/cm^3, ASA/M_m^2/g as they are not the same (same for NASA)

ltalirz commented 6 years ago

moved to zeo++ repo https://github.com/ltalirz/zeoplusplus/issues/3