{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.82218 0.32218 0.128516 ] [ 0.82218 0.32218 0.871484 ] [ 0.17782 0.67782 0.871484 ] [ 0.32218 0.17782 0.871484 ] [ 0.17782 0.67782 0.128516 ] [ 0.32218 0.17782 0.128516 ] [ 0.67782 0.82218 0.128516 ] [ 0.67782 0.82218 0.871484 ] [ 0.32218 0.82218 0.628516 ] [ 0.32218 0.82218 0.371484 ] [ 0.67782 0.17782 0.371484 ] [ 0.82218 0.67782 0.371484 ] [ 0.67782 0.17782 0.628516 ] [ 0.82218 0.67782 0.628516 ] [ 0.17782 0.32218 0.628516 ] [ 0.17782 0.32218 0.371484 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.48342367793 "source-unit" "angstrom" } "c" { "source-value" 10.4128313355 "source-unit" "angstrom" } }