{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4_1/acd" } "basis-atom-coordinates" { "source-value" [ [ 0.5416 0.728314 0.437175 ] [ 0.4584 0.228314 0.312825 ] [ 0.771634 0.957836 0.437066 ] [ 0.228314 0.4584 0.187175 ] [ 0.728366 0.042164 0.312934 ] [ 0.0416 0.771686 0.437175 ] [ 0.957836 0.228366 0.562934 ] [ 0.271634 0.542164 0.437066 ] [ 0.228366 0.042164 0.437066 ] [ 0.271686 0.9584 0.187175 ] [ 0.771686 0.5416 0.187175 ] [ 0.771634 0.542164 0.312934 ] [ 0.228366 0.457836 0.312934 ] [ 0.542164 0.771634 0.187066 ] [ 0.4584 0.271686 0.437175 ] [ 0.271634 0.957836 0.312934 ] [ 0.457836 0.228366 0.187066 ] [ 0.728314 0.4584 0.562825 ] [ 0.542164 0.728366 0.562934 ] [ 0.771686 0.9584 0.562825 ] [ 0.728366 0.457836 0.437066 ] [ 0.5416 0.771686 0.312825 ] [ 0.271686 0.5416 0.562825 ] [ 0.228314 0.0416 0.562825 ] [ 0.0416 0.728314 0.312825 ] [ 0.457836 0.271634 0.562934 ] [ 0.957836 0.271634 0.187066 ] [ 0.9584 0.228314 0.437175 ] [ 0.728314 0.0416 0.187175 ] [ 0.9584 0.271686 0.312825 ] [ 0.042164 0.771634 0.562934 ] [ 0.042164 0.728366 0.187066 ] [ 0.0416 0.228314 0.937175 ] [ 0.9584 0.728314 0.812825 ] [ 0.271634 0.457836 0.937066 ] [ 0.728314 0.9584 0.687175 ] [ 0.228366 0.542164 0.812934 ] [ 0.5416 0.271686 0.937175 ] [ 0.457836 0.728366 0.062934 ] [ 0.771634 0.042164 0.937066 ] [ 0.728366 0.542164 0.937066 ] [ 0.771686 0.4584 0.687175 ] [ 0.271686 0.0416 0.687175 ] [ 0.271634 0.042164 0.812934 ] [ 0.728366 0.957836 0.812934 ] [ 0.042164 0.271634 0.687066 ] [ 0.9584 0.771686 0.937175 ] [ 0.771634 0.457836 0.812934 ] [ 0.957836 0.728366 0.687066 ] [ 0.228314 0.9584 0.062825 ] [ 0.042164 0.228366 0.062934 ] [ 0.271686 0.4584 0.062825 ] [ 0.228366 0.957836 0.937066 ] [ 0.0416 0.271686 0.812825 ] [ 0.771686 0.0416 0.062825 ] [ 0.728314 0.5416 0.062825 ] [ 0.5416 0.228314 0.812825 ] [ 0.957836 0.771634 0.062934 ] [ 0.457836 0.771634 0.687066 ] [ 0.4584 0.728314 0.937175 ] [ 0.228314 0.5416 0.687175 ] [ 0.4584 0.771686 0.812825 ] [ 0.542164 0.271634 0.062934 ] [ 0.542164 0.228366 0.687066 ] [ 0 0 0.140036 ] [ 0 0 0.359964 ] [ 0.198387 0.301613 0.5 ] [ 0.801613 0.698387 0.5 ] [ 0.801613 0.801613 0.25 ] [ 0 0.5 0.390036 ] [ 0.5 0 0.390036 ] [ 0.5 0 0.609964 ] [ 0.5 0.5 0.140036 ] [ 0.301613 0.698387 0.25 ] [ 0.698387 0.198387 0.5 ] [ 0.5 0.5 0.359964 ] [ 0.198387 0.198387 0.25 ] [ 0.698387 0.301613 0.25 ] [ 0 0.5 0.609964 ] [ 0.301613 0.801613 0.5 ] [ 0.5 0.5 0.640036 ] [ 0.5 0.5 0.859964 ] [ 0.698387 0.801613 0 ] [ 0.301613 0.198387 0 ] [ 0.301613 0.301613 0.75 ] [ 0.5 0 0.890036 ] [ 0 0.5 0.890036 ] [ 0 0.5 0.109964 ] [ 0 0 0.640036 ] [ 0.801613 0.198387 0.75 ] [ 0.198387 0.698387 0 ] [ 0 0 0.859964 ] [ 0.698387 0.698387 0.75 ] [ 0.198387 0.801613 0.75 ] [ 0.5 0 0.109964 ] [ 0.801613 0.301613 0 ] ] } "species" { "source-value" [ "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.64187432322 "source-unit" "angstrom" } "c" { "source-value" 22.2800756467 "source-unit" "angstrom" } }