{ "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 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0.776771 ] [ 0 0 0.223229 ] [ 0.251516 0.251516 0 ] [ 0.748484 0.251516 0 ] [ 0.251516 0.748484 0 ] [ 0.748484 0.748484 0 ] [ 0.5 0.5 0.276771 ] [ 0.5 0.5 0.723229 ] [ 0.751516 0.751516 0.5 ] [ 0.248484 0.751516 0.5 ] [ 0.751516 0.248484 0.5 ] [ 0.248484 0.248484 0.5 ] ] } "species" { "source-value" [ "Nb" "Nb" "Cr" "Cr" "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" 5.76705035875 "source-unit" "angstrom" } "c" { "source-value" 8.70419020671 "source-unit" "angstrom" } }