SQLite format 3 @ .
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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)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)-A indexsqlite_autoindex_systems_1systems
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