{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.992403 0.774266 ] [ 0.75 0.007597 0.225734 ] [ 0.25 0.492403 0.725734 ] [ 0.75 0.507597 0.274266 ] [ 0.25 0.647589 0.083597 ] [ 0.75 0.352411 0.916403 ] [ 0.25 0.147589 0.416403 ] [ 0.75 0.852411 0.583597 ] [ 0.25 0.156349 0.060939 ] [ 0.75 0.843651 0.939061 ] [ 0.25 0.656349 0.439061 ] [ 0.75 0.343651 0.560939 ] [ 0.985961 0.697174 0.883328 ] [ 0.485961 0.302826 0.116672 ] [ 0.514039 0.197174 0.616672 ] [ 0.014039 0.802826 0.383328 ] [ 0.014039 0.302826 0.116672 ] [ 0.514039 0.697174 0.883328 ] [ 0.485961 0.802826 0.383328 ] [ 0.985961 0.197174 0.616672 ] [ 0.25 0.28286 0.921779 ] [ 0.75 0.71714 0.078221 ] [ 0.25 0.78286 0.578221 ] [ 0.75 0.21714 0.421779 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.75 0.48468 0.690264 ] [ 0.25 0.51532 0.309736 ] [ 0.75 0.98468 0.809736 ] [ 0.25 0.01532 0.190264 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Cr" "Cr" "Cr" "Cr" "F" "F" "F" "F" "F" "F" "F" "F" "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" 5.87365318 "source-unit" "angstrom" } "b" { "source-value" 7.71161591 "source-unit" "angstrom" } "c" { "source-value" 12.23493954 "source-unit" "angstrom" } }