{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.794023 0.074967 0.25 ] [ 0.011412 0.627024 0.75 ] [ 0.794023 0.425033 0.75 ] [ 0.988588 0.127024 0.75 ] [ 0.011412 0.872976 0.25 ] [ 0.988588 0.372976 0.25 ] [ 0.205977 0.925033 0.75 ] [ 0.205977 0.574967 0.25 ] [ 0.090006 0.695334 0.609021 ] [ 0.909994 0.195334 0.609021 ] [ 0.253012 0.662376 0.111794 ] [ 0.201689 0.567388 0.522528 ] [ 0.52641 0.258239 0.579111 ] [ 0.201689 0.932612 0.022528 ] [ 0.52641 0.258239 0.920889 ] [ 0.47359 0.758239 0.920889 ] [ 0.52641 0.241761 0.420889 ] [ 0.253012 0.662376 0.388206 ] [ 0.909994 0.304666 0.390979 ] [ 0.47359 0.741761 0.420889 ] [ 0.746988 0.337624 0.611794 ] [ 0.909994 0.195334 0.890979 ] [ 0.798311 0.067388 0.977472 ] [ 0.798311 0.432612 0.022528 ] [ 0.746988 0.162376 0.111794 ] [ 0.47359 0.758239 0.579111 ] [ 0.090006 0.804666 0.390979 ] [ 0.47359 0.741761 0.079111 ] [ 0.746988 0.337624 0.888206 ] [ 0.52641 0.241761 0.079111 ] [ 0.090006 0.804666 0.109021 ] [ 0.909994 0.304666 0.109021 ] [ 0.201689 0.932612 0.477472 ] [ 0.798311 0.067388 0.522528 ] [ 0.253012 0.837624 0.611794 ] [ 0.253012 0.837624 0.888206 ] [ 0.201689 0.567388 0.977472 ] [ 0.746988 0.162376 0.388206 ] [ 0.090006 0.695334 0.890979 ] [ 0.798311 0.432612 0.477472 ] [ 0.419696 0.920928 0.39033 ] [ 0.914794 0.75 0.5 ] [ 0.580304 0.420928 0.10967 ] [ 0.914794 0.75 0 ] [ 0.580304 0.079072 0.60967 ] [ 0.419696 0.579072 0.60967 ] [ 0.419696 0.579072 0.89033 ] [ 0.580304 0.420928 0.39033 ] [ 0.085206 0.25 0.5 ] [ 0.419696 0.920928 0.10967 ] [ 0.580304 0.079072 0.89033 ] [ 0.085206 0.25 0 ] [ 0.267458 0.377876 0.25 ] [ 0.921288 0.928616 0.75 ] [ 0.921288 0.571384 0.25 ] [ 0.078712 0.428616 0.75 ] [ 0.078712 0.071384 0.25 ] [ 0.732542 0.622124 0.75 ] [ 0.732542 0.877876 0.25 ] [ 0.267458 0.122124 0.75 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.95478427 "source-unit" "angstrom" } "b" { "source-value" 12.24628124 "source-unit" "angstrom" } "c" { "source-value" 13.94853539 "source-unit" "angstrom" } }