{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.8569 ] [ 0.5 0.5 0.1431 ] [ 0 0 0.3569 ] [ 0 0 0.6431 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.153348 ] [ 0.5 0 0 ] [ 0 0 0.846652 ] [ 0 0.5 0 ] [ 0.5 0.5 0.653348 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.346652 ] [ 0.5 0 0.5 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Cu" "Cu" "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" 4.13660562613 "source-unit" "angstrom" } "c" { "source-value" 13.0152044479 "source-unit" "angstrom" } }