{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fd-3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0.25 0.75 ] [ 0.25 0.25 0.5 ] [ 0.25 0 0.75 ] [ 0 0.5 0 ] [ 0 0.75 0.25 ] [ 0.25 0.75 0 ] [ 0.25 0.5 0.25 ] [ 0.5 0 0 ] [ 0.5 0.25 0.25 ] [ 0.75 0.25 0 ] [ 0.75 0 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.75 0.75 ] [ 0.75 0.75 0.5 ] [ 0.75 0.5 0.75 ] [ 0.25 0 0.25 ] [ 0.25 0.75 0.5 ] [ 0.5 0.75 0.25 ] [ 0.5 0 0.5 ] [ 0.25 0.5 0.75 ] [ 0.25 0.25 0 ] [ 0.5 0.25 0.75 ] [ 0.5 0.5 0 ] [ 0.75 0 0.75 ] [ 0.75 0.75 0 ] [ 0 0.75 0.75 ] [ 0 0 0 ] [ 0.75 0.5 0.25 ] [ 0.75 0.25 0.5 ] [ 0 0.25 0.25 ] [ 0 0.5 0.5 ] [ 0.082494 0.375 0.375 ] [ 0.875 0.375 0.582494 ] [ 0.125 0.125 0.332494 ] [ 0.332494 0.125 0.125 ] [ 0.125 0.125 0.625 ] [ 0.375 0.082494 0.375 ] [ 0.125 0.917506 0.125 ] [ 0.625 0.832494 0.125 ] [ 0.417506 0.625 0.125 ] [ 0.625 0.625 0.917506 ] [ 0.875 0.167506 0.375 ] [ 0.375 0.875 0.875 ] [ 0.375 0.875 0.167506 ] [ 0.167506 0.875 0.375 ] [ 0.082494 0.875 0.875 ] [ 0.875 0.875 0.082494 ] [ 0.125 0.625 0.832494 ] [ 0.332494 0.625 0.625 ] [ 0.125 0.625 0.125 ] [ 0.375 0.582494 0.875 ] [ 0.125 0.417506 0.625 ] [ 0.625 0.332494 0.625 ] [ 0.417506 0.125 0.625 ] [ 0.625 0.125 0.417506 ] [ 0.875 0.667506 0.875 ] [ 0.375 0.375 0.375 ] [ 0.375 0.375 0.667506 ] [ 0.167506 0.375 0.875 ] [ 0.582494 0.375 0.875 ] [ 0.375 0.375 0.082494 ] [ 0.625 0.125 0.832494 ] [ 0.832494 0.125 0.625 ] [ 0.625 0.125 0.125 ] [ 0.875 0.082494 0.875 ] [ 0.625 0.917506 0.625 ] [ 0.125 0.832494 0.625 ] [ 0.917506 0.625 0.625 ] [ 0.125 0.625 0.417506 ] [ 0.375 0.167506 0.875 ] [ 0.875 0.875 0.375 ] [ 0.875 0.875 0.667506 ] [ 0.667506 0.875 0.875 ] [ 0.582494 0.875 0.375 ] [ 0.375 0.875 0.582494 ] [ 0.625 0.625 0.332494 ] [ 0.832494 0.625 0.125 ] [ 0.625 0.625 0.625 ] [ 0.875 0.582494 0.375 ] [ 0.625 0.417506 0.125 ] [ 0.125 0.332494 0.125 ] [ 0.917506 0.125 0.125 ] [ 0.125 0.125 0.917506 ] [ 0.375 0.667506 0.375 ] [ 0.875 0.375 0.875 ] [ 0.875 0.375 0.167506 ] [ 0.667506 0.375 0.375 ] ] } "species" { "source-value" [ "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Tm" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "diamond" ] } "a" { "source-value" 10.0845796872 "source-unit" "angstrom" } }