{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.259288 0.25 0 ] [ 0.740712 0.75 0 ] [ 0.240712 0.75 0.5 ] [ 0.759288 0.25 0.5 ] [ 0.261787 0.716987 0.153684 ] [ 0.738213 0.216987 0.153684 ] [ 0.238213 0.216987 0.346316 ] [ 0.761787 0.716987 0.346316 ] [ 0.238213 0.283013 0.653684 ] [ 0.761787 0.783013 0.653684 ] [ 0.261787 0.783013 0.846316 ] [ 0.738213 0.283013 0.846316 ] [ 0.605841 0.104043 0.068563 ] [ 0.394159 0.604043 0.068563 ] [ 0.899669 0.412655 0.1098 ] [ 0.100331 0.912655 0.1098 ] [ 0.5221 0.332239 0.204613 ] [ 0.4779 0.832239 0.204613 ] [ 0.9779 0.832239 0.295387 ] [ 0.0221 0.332239 0.295387 ] [ 0.399669 0.412655 0.3902 ] [ 0.600331 0.912655 0.3902 ] [ 0.105841 0.104043 0.431437 ] [ 0.894159 0.604043 0.431437 ] [ 0.105841 0.395957 0.568563 ] [ 0.894159 0.895957 0.568563 ] [ 0.399669 0.087345 0.6098 ] [ 0.600331 0.587345 0.6098 ] [ 0.9779 0.667761 0.704613 ] [ 0.0221 0.167761 0.704613 ] [ 0.5221 0.167761 0.795387 ] [ 0.4779 0.667761 0.795387 ] [ 0.100331 0.587345 0.8902 ] [ 0.899669 0.087345 0.8902 ] [ 0.394159 0.895957 0.931437 ] [ 0.605841 0.395957 0.931437 ] ] } "species" { "source-value" [ "Pb" "Pb" "Pb" "Pb" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" } "a" { "source-value" 5.71542283 "source-unit" "angstrom" } "b" { "source-value" 6.31381333 "source-unit" "angstrom" } "c" { "source-value" 16.51975778 "source-unit" "angstrom" } }