{ "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 0.5 0 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.5 ] [ 0 0 0.103477 ] [ 0 0 0.896523 ] [ 0.5 0.5 0.603477 ] [ 0.5 0.5 0.396523 ] [ 0.765662 0.234338 0.888676 ] [ 0 0 0.238627 ] [ 0.234338 0.765662 0.888676 ] [ 0.765662 0.765662 0.111324 ] [ 0.234338 0.234338 0.888676 ] [ 0.234338 0.765662 0.111324 ] [ 0.234338 0.234338 0.111324 ] [ 0 0 0.761373 ] [ 0.765662 0.765662 0.888676 ] [ 0.765662 0.234338 0.111324 ] [ 0.265662 0.734338 0.388676 ] [ 0.5 0.5 0.738627 ] [ 0.734338 0.265662 0.388676 ] [ 0.265662 0.265662 0.611324 ] [ 0.734338 0.734338 0.388676 ] [ 0.734338 0.265662 0.611324 ] [ 0.734338 0.734338 0.611324 ] [ 0.5 0.5 0.261373 ] [ 0.265662 0.265662 0.388676 ] [ 0.265662 0.734338 0.611324 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Re" "Re" "Re" "Re" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.23886490652 "source-unit" "angstrom" } "c" { "source-value" 17.9130065694 "source-unit" "angstrom" } }