{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.5 0.5 0.849545 ] [ 0.5 0.5 0.150455 ] [ 0 0 0 ] [ 0 0 0.281723 ] [ 0 0 0.718277 ] [ 0 0 0.600366 ] [ 0 0 0.399634 ] [ 0.5 0 0.746193 ] [ 0 0.5 0.746193 ] [ 0.5 0 0.253807 ] [ 0 0.5 0.253807 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0 0 0.129609 ] [ 0 0 0.870391 ] ] } "species" { "source-value" [ "Rb" "Ca" "Ca" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.96610085 "source-unit" "angstrom" } "c" { "source-value" 15.28333725 "source-unit" "angstrom" } }