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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)Wuindexcalculator_indexsystems
CREATE INDEX calculator_index ON systems(calculator)Q)mindexusername_indexsystemsCREATE INDEX username_index ON systems(username)H
#aindexctime_indexsystemsCREATE 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,  keyvalue pairs and data as json
data TEXT,
natoms INTEGER,  stuff for making queries faster
fmax REAL,
smax REAL,
volume REAL,
mass REAL,
charge REAL)Aindexsqlite_autoindex_systems_1systemsxy5:\z:
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TTmetadata{"atomic_energies": {"6": 37.844959702314, "9": 99.715959620022, "1": 0.500272782678, "7": 54.582877530975, "8": 75.060584008969}, "units": {"energy": "Hartree (a.u.)", "homo": "Hartree (a.u.)", "lumo": "Hartree (a.u.)", "gap": "Hartree (a.u.)", "dipole_moment": "elementary charge * Bohr (a.u.)", "positions": "Angstrom"}, "method": "! B3LYP/G 631G(2df,2p) NORI Grid4 FinalGrid5 VeryTightSCF"}version8%M8759acd34239a07283204786dbb02dfc
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