To read the json.bz2 files you can use the following code in python: ------------------------------------ #!/usr/bin/env python import json, bz2 from pymatgen.entries.computed_entries import ComputedStructureEntry with bz2.open("2021.04.06_scan.json.bz2") as fh: data = json.loads(fh.read().decode('utf-8')) entries = [ComputedStructureEntry.from_dict(i) for i in data["entries"]] print("Found " + str(len(entries)) + " entries") print("\nEntry:\n", entries[0]) print("\nStructure:\n", entries[0].structure) ------------------------------------ The meaning of the columns in ps_scan_summary.txt is 1. chemical composition 2. number of sites 3. volume of unit cell optimized with the PBE functional; For licensing reasons, we do not include the values from Materials Problem and AFLOW. 4. volume of unit cell optimized with the PBEsol functional 5. total energy per atom calculated in PBE functional at the PBE geometry. For licensing reasons, we do not include the values from Materials Problem and AFLOW. 6. the total energy per atom calculated with the PBEsol functional at the PBEsol geometry 7. total energy per atom calculated with the SCAN functional at the PBEsol geometry 8. band gap calculated with the PBEsol functional 9. band gap calculated with the SCAN functional 10. total magnetic moment per atom calculated with the PBEsol functional 11. total magnetic moment per atom calculated with the SCAN functional 12. (3 values) diagonal of the stress tensor calculated with the SCAN functional 15. comment. If the primary entry is originally from Materials Project or AFLOW, it contains the ID of the entry. If the geometry optimization required a larger cutoff or more k-points, this is indicated by a "R". ------------------------------------ This is the list of vasp PAW setups used: Ac PAW_PBE Ac 06Sep2000 Ag PAW_PBE Ag 02Apr2005 Al PAW_PBE Al 04Jan2001 Ar PAW_PBE Ar 07Sep2000 As PAW_PBE As 22Sep2009 Au PAW_PBE Au 04Oct2007 B PAW_PBE B 06Sep2000 Ba PAW_PBE Ba_sv 06Sep2000 Be PAW_PBE Be_sv 06Sep2000 Bi PAW_PBE Bi 08Apr2002 Br PAW_PBE Br 06Sep2000 C PAW_PBE C 08Apr2002 Ca PAW_PBE Ca_sv 06Sep2000 Cd PAW_PBE Cd 06Sep2000 Ce PAW_PBE Ce 23Dec2003 Cl PAW_PBE Cl 06Sep2000 Co PAW_PBE Co 02Aug2007 Cr PAW_PBE Cr_pv 02Aug2007 Cs PAW_PBE Cs_sv 25Jan2019 Cu PAW_PBE Cu_pv 06Sep2000 Dy PAW_PBE Dy_3 06Sep2000 Er PAW_PBE Er_3 06Sep2000 Eu PAW_PBE Eu 23Dec2003 F PAW_PBE F 08Apr2002 Fe PAW_PBE Fe_pv 02Aug2007 Ga PAW_PBE Ga_d 06Jul2010 Gd PAW_PBE Gd 23Dec2003 Ge PAW_PBE Ge_d 03Jul2007 H PAW_PBE H 15Jun2001 Hf PAW_PBE Hf_pv 06Sep2000 Hg PAW_PBE Hg 06Sep2000 Ho PAW_PBE Ho_3 06Sep2000 I PAW_PBE I 08Apr2002 In PAW_PBE In_d 06Sep2000 Ir PAW_PBE Ir 06Sep2000 K PAW_PBE K_sv 06Sep2000 Kr PAW_PBE Kr 07Sep2000 La PAW_PBE La 06Sep2000 Li PAW_PBE Li_sv 10Sep2004 Lu PAW_PBE Lu_3 06Sep2000 Mg PAW_PBE Mg_pv 13Apr2007 Mn PAW_PBE Mn_pv 02Aug2007 Mo PAW_PBE Mo_pv 04Feb2005 N PAW_PBE N 08Apr2002 Na PAW_PBE Na_pv 19Sep2006 Nb PAW_PBE Nb_pv 08Apr2002 Nd PAW_PBE Nd_3 06Sep2000 Ne PAW_PBE Ne 05Jan2001 Ni PAW_PBE Ni_pv 06Sep2000 Np PAW_PBE Np 06Sep2000 O PAW_PBE O 08Apr2002 Os PAW_PBE Os_pv 20Jan2003 P PAW_PBE P 06Sep2000 Pa PAW_PBE Pa 07Sep2000 Pb PAW_PBE Pb_d 06Sep2000 Pd PAW_PBE Pd 04Jan2005 Pm PAW_PBE Pm_3 07Sep2000 Pr PAW_PBE Pr_3 07Sep2000 Pt PAW_PBE Pt 04Feb2005 Pu PAW_PBE Pu 06Sep2000 Rb PAW_PBE Rb_sv 06Sep2000 Re PAW_PBE Re_pv 06Sep2000 Rh PAW_PBE Rh_pv 25Jan2005 Ru PAW_PBE Ru_pv 28Jan2005 S PAW_PBE S 06Sep2000 Sb PAW_PBE Sb 06Sep2000 Sc PAW_PBE Sc_sv 07Sep2000 Se PAW_PBE Se 06Sep2000 Si PAW_PBE Si 05Jan2001 Sm PAW_PBE Sm_3 07Sep2000 Sn PAW_PBE Sn_d 06Sep2000 Sr PAW_PBE Sr_sv 07Sep2000 Ta PAW_PBE Ta_pv 07Sep2000 Tb PAW_PBE Tb_3 06Sep2000 Tc PAW_PBE Tc_pv 04Feb2005 Te PAW_PBE Te 08Apr2002 Th PAW_PBE Th 07Sep2000 Ti PAW_PBE Ti_pv 07Sep2000 Tl PAW_PBE Tl_d 06Sep2000 Tm PAW_PBE Tm_3 20Jan2003 U PAW_PBE U 06Sep2000 V PAW_PBE V_sv 02Aug2007 W PAW_PBE W_sv 04Sep2015 Xe PAW_PBE Xe 07Sep2000 Y PAW_PBE Y_sv 25May2007 Yb PAW_PBE Yb 23Dec2003 Zn PAW_PBE Zn 06Sep2000 Zr PAW_PBE Zr_sv 04Jan2005