{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.967026 0.261626 0.0459 ] [ 0.467026 0.238374 0.9541 ] [ 0.532974 0.761626 0.4541 ] [ 0.032974 0.738374 0.5459 ] [ 0.032974 0.738374 0.9541 ] [ 0.532974 0.761626 0.0459 ] [ 0.467026 0.238374 0.5459 ] [ 0.967026 0.261626 0.4541 ] [ 0.136796 0.079057 0.75 ] [ 0.636796 0.420943 0.25 ] [ 0.363204 0.579057 0.75 ] [ 0.863204 0.920943 0.25 ] [ 0.639148 0.939444 0.75 ] [ 0.139148 0.560556 0.25 ] [ 0.860852 0.439444 0.75 ] [ 0.360852 0.060556 0.25 ] [ 0.127285 0.389902 0.874808 ] [ 0.627285 0.110098 0.125192 ] [ 0.372715 0.889902 0.625192 ] [ 0.872715 0.610098 0.374808 ] [ 0.872715 0.610098 0.125192 ] [ 0.372715 0.889902 0.874808 ] [ 0.627285 0.110098 0.374808 ] [ 0.127285 0.389902 0.625192 ] [ 0.176108 0.954796 0.114049 ] [ 0.676108 0.545204 0.885951 ] [ 0.323892 0.454796 0.385951 ] [ 0.823892 0.045204 0.614049 ] [ 0.823892 0.045204 0.885951 ] [ 0.323892 0.454796 0.114049 ] [ 0.676108 0.545204 0.614049 ] [ 0.176108 0.954796 0.385951 ] [ 0.020598 0.277397 0.25 ] [ 0.520598 0.222603 0.75 ] [ 0.479402 0.777397 0.25 ] [ 0.979402 0.722603 0.75 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Pb" "Pb" "Pb" "Pb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.49335714 "source-unit" "angstrom" } "b" { "source-value" 8.9598059 "source-unit" "angstrom" } "c" { "source-value" 15.96359936 "source-unit" "angstrom" } }