{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.75 ] [ 0 0 0 ] [ 0 0.5 0.25 ] [ 0.5 0.5 0.5 ] [ 0.75 0.373033 0.875 ] [ 0.873033 0.75 0.625 ] [ 0.75 0.126967 0.375 ] [ 0.126967 0.25 0.625 ] [ 0.25 0.873033 0.375 ] [ 0.373033 0.25 0.125 ] [ 0.25 0.626967 0.875 ] [ 0.626967 0.75 0.125 ] [ 0.177628 0.572266 0.560174 ] [ 0.927734 0.822372 0.310174 ] [ 0.072266 0.322372 0.939826 ] [ 0.927734 0.677628 0.939826 ] [ 0.572266 0.677628 0.810174 ] [ 0.677628 0.427734 0.189826 ] [ 0.822372 0.072266 0.689826 ] [ 0.822372 0.427734 0.560174 ] [ 0.677628 0.072266 0.060174 ] [ 0.427734 0.322372 0.810174 ] [ 0.572266 0.822372 0.439826 ] [ 0.427734 0.177628 0.439826 ] [ 0.072266 0.177628 0.310174 ] [ 0.177628 0.927734 0.689826 ] [ 0.322372 0.572266 0.189826 ] [ 0.322372 0.927734 0.060174 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.34898076542 "source-unit" "angstrom" } "c" { "source-value" 8.35762392838 "source-unit" "angstrom" } }