Result data

Common result data such as space group, energies, etc. are saved in rslt_data.pkl. pandas library is required to analyze this data file.

Data format

  • type: pandas.core.frame.DataFrame
    • row lable: structure ID
  • string form
    • see blow

How to access

import pickle
with open('rslt_data.pkl', 'rb') as f:
   rslt_data = pickle.load(f)


# ---------- sort by Energy
# top 5
rslt_data.sort_values(by=['E_eV_atom']).head(5)

   Spg_num Spg_sym  Spg_num_opt Spg_sym_opt  E_eV_atom  Magmom      Opt
1       98  I4_122           12        C2/m  -3.978441     NaN  not_yet
3       36  Cmc2_1           36      Cmc2_1  -3.520306     NaN  not_yet
2       16    P222           16        P222  -3.348616     NaN  not_yet
4       36  Cmc2_1            4        P2_1  -3.304168     NaN  not_yet
0      139  I4/mmm          139      I4/mmm  -3.000850     NaN     done