SQLite format 3@ .  ? ^ B 8Ed\%/sindexnumber_indexnumber_key_valuesCREATE INDEX number_index ON number_key_values(key)T!+kindextext_indextext_key_valuesCREATE INDEX text_index ON text_key_values(key)<Sindexkey_indexkeysCREATE INDEX key_index ON keys(key)H ']indexspecies_indexspeciesCREATE INDEX species_index ON species(Z)W -uindexcalculator_indexsystems CREATE INDEX calculator_index ON systems(calculator)Q )mindexusername_indexsystems CREATE INDEX username_index ON systems(username)H #aindexctime_indexsystems CREATE INDEX ctime_index ON systems(ctime)T +qindexunique_id_indexsystems CREATE INDEX unique_id_index ON systems(unique_id)[##tableinformationinformation CREATE TABLE information ( name TEXT, value TEXT)*//tablenumber_key_valuesnumber_key_valuesCREATE TABLE number_key_values ( key TEXT, value REAL, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id))$++tabletext_key_valuestext_key_valuesCREATE TABLE text_key_values ( key TEXT, value TEXT, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id))sItablekeyskeysCREATE TABLE keys ( key TEXT, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id)) otablespeciesspeciesCREATE TABLE species ( Z INTEGER, n INTEGER, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id))P++Ytablesqlite_sequencesqlite_sequenceCREATE TABLE sqlite_sequence(name,seq)etablesystemssystemsCREATE TABLE systems ( id INTEGER PRIMARY KEY AUTOINCREMENT, -- ID's, timestamps and user name unique_id TEXT UNIQUE, ctime REAL, mtime REAL, username TEXT, numbers BLOB, -- stuff that defines an Atoms object positions BLOB, cell BLOB, pbc INTEGER, initial_magmoms BLOB, initial_charges BLOB, masses BLOB, tags BLOB, momenta BLOB, constraints TEXT, -- constraints and calculator calculator TEXT, calculator_parameters TEXT, energy REAL, -- calculated properties free_energy REAL, forces BLOB, stress BLOB, dipole BLOB, magmoms BLOB, magmom REAL, charges BLOB, key_value_pairs TEXT, -- key-value pairs and data as json data BLOB, natoms INTEGER, -- stuff for making queries faster fmax REAL, smax REAL, volume REAL, mass REAL, charge REAL)-Aindexsqlite_autoindex_systems_1systems ^'M<>tA@^)? i@.Q5@_@Uj@+@^)??_@?^) @^)??^) @_@?^)?mIF@_@ h"@^) @^)? h"@^) @_@&S@^)?uT5A4"@_@Q("@^) @^)?Q("@^) @_@E*-!@^)??^)?^) @?_@?_@^) @?/L ?㥛 ?_vO@/L ?fj @_vO@:H@㥛 ?_vO@:H@fj @_vO@R2? {,}@bۢI"@R2?ea @bۢI"@#bJ@ {,}@bۢI"@#bJ@ea @bۢI"@^) @_@)%@o@o@ME8@vasp{}gQ67RgQ67R On&1? On?&1?#+ ƨ?Uܸ?#+ ƨUܸ?$rjt$r?jt i?SYvQ? i젿SYvQ?'RxФ'?RxФ= NP?J yſ= NPJ yſ On?&1?#+ ƨUܸ? On&1?#+ ƨ?Uܸ?$r?jt i젿SYvQ?$rjt i?SYvQ?'?RxФ= NPJ yſ'RxФ= NP?J yſy75| 5| uubTG'¿|\|\MD?~8HϿ9B9BW"PHC=Х?C=Х3ٲ|ǿC=Х?C=Х?3ٲ|ǿC=ХC=Х3ٲ|ǿC=ХC=Х?3ٲ|ǿRE*?RE*i{?RE*?RE*?i{?RE*RE*i{?RE*RE*?i{? Ln? LnՐҧ Ln? Ln?Րҧ Ln LnՐҧ Ln Ln?Րҧx{%Q?Q?Ĝ?>! v{"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -1.247, "absorption_structural_energy": -191.291, "absorption_energy": -20.83, "layer_distance": 1.74, "delta_charge_bader": 0.435, "dipole_bader": 3.636, "delta_charge_hirf": 0.917, "dipole_hirf": 7.664, "index": "(100)", "absorped_atom": "C", "absorped_pos": "t"}{}1? ?Q@g"@p ě #M ced324e233ef61b2fb59f61eed70c680   systems   0 {dS=-# % absorped_pos ' absorped_atom  index # dipole_hirf/ delta_charge_hirf% dipole_bader1 delta_charge_bader) layer_distance/ absorption_energyE absorption_structural_energy= adsorption_atomic_energy? adsorption_surface_energy % absorped_post' absorped_atomC index(100) jN. # dipole_hirf@-/ delta_charge_hirf?XbM% dipole_bader@ + J1 delta_charge_bader? =p) layer_distance? =p/ absorption_energy4zG(E absorption_structural_energygO;dZ$= adsorption_atomic_energyE%? adsorption_surface_energye&+  version9 #M ced324e233ef61b2fb59f61eed70c680   @5 *%  hecc  vasp   e>T.$|%absorped_pos 'absorped_atom index #dipole_hirf /delta_charge_hirf%dipole_bader1delta_charge_bader)layer_distance/absorption_energy Eabsorption_structural_energy=adsorption_atomic_energy? adsorption_surface_energy %absorped_pos'absorped_atom index .e>T.|#dipole_hirf /delta_charge_hirf%dipole_bader1delta_charge_bader)layer_distance/absorption_energy Eabsorption_structural_energy=adsorption_atomic_energy? adsorption_surface_energy