Table 2 PostgreSQL table structure of the systems table of the ASE database, listing column names and datatypes
From: Catalysis-Hub.org, an open electronic structure database for surface reactions
Column name | Data type |
|---|---|
id | integer |
uniqueId | text |
ctime | double precision |
mtime | double precision |
username | text |
numbers | integer[] |
positions | double precision[][] |
cell | double precision[][] |
pbc | integer |
initialMagmoms | double precision[] |
initialCharges | double precision[] |
masses | double precision[] |
tags | integer[] |
momenta | double precision[] |
constraints | text |
calculator | text |
calculatorParameters | jsonb |
energy | double precision |
freeEnergy | double precision |
forces | double precision[][] |
stress | double precision[] |
dipole | double precision[] |
magmoms | double precision[] |
magmom | double precision |
charges | double precision[] |
keyValuePairs | jsonb |
data | jsonb |
natoms | integer |
fmax | double precision |
smax | double precision |
volume | double precision |
mass | double precision |
charge | double precision |
