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))$++tabletext_key_valuestext_key_valuesCREATE TABLE text_key_values ( key TEXT, value TEXT, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id))sItablekeyskeysCREATE TABLE keys ( key TEXT, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id)) otablespeciesspeciesCREATE TABLE species ( Z INTEGER, n INTEGER, id INTEGER, FOREIGN KEY (id) REFERENCES systems(id))P++Ytablesqlite_sequencesqlite_sequenceCREATE TABLE sqlite_sequence(name,seq)etablesystemssystemsCREATE TABLE systems ( id INTEGER PRIMARY KEY AUTOINCREMENT, -- ID's, timestamps and user name unique_id TEXT UNIQUE, ctime REAL, mtime REAL, username TEXT, numbers BLOB, -- stuff that defines an Atoms object positions BLOB, cell BLOB, pbc INTEGER, initial_magmoms BLOB, initial_charges BLOB, masses BLOB, tags BLOB, momenta BLOB, constraints TEXT, -- constraints and calculator calculator TEXT, calculator_parameters TEXT, energy REAL, -- calculated properties free_energy REAL, forces BLOB, stress BLOB, dipole BLOB, magmoms BLOB, magmom REAL, charges BLOB, key_value_pairs TEXT, -- key-value pairs and data as json data BLOB, natoms INTEGER, -- stuff for making queries faster fmax REAL, smax REAL, volume REAL, mass REAL, charge REAL)-Aindexsqlite_autoindex_systems_1systems _'M<@Zd@Gɫs @SW>@z,C@_{fI@oŏ@1PN?Gz@Zd;@&@$zŲ @ٔ+@jM?eX$@(yu@E 2@q](@q?w$@Y jƄ@V|9@vasp{}h!؎h!؎[v*,|Bvf? ͩ?ǁW˝?'C?<͌~4|_#Ip;?ŏ1w-!O?8ӅXA?5A}Rkබtg]M`X|[?Tqs*Y? -M?fba"^FrL4HSeꫫ???!쩿&jjZT^ PAf线&UMM?=eYJ?]7̿X6sH?'IL?^b,/?n,( ?xy:WILP÷¿MP?BDq+}6w\&cFx{\?A^)~?%?bc^G3⩗o{UzI?d˒?^b,/?,?nHs %? b1!撢o{?稣j?OZ–?O?rQ-"+? /HM?dxgno>_`V(|?X|?ujtbD?J{dsuIOZej!?p'v?-v?稣j?$?ԕςӾz܇?3ތzdxg1{vAs׎X|?N:7۞?bD?Yd:tW?ej!óUVF?H. ?0CU{ٓ?I\@T.$|%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