{ "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" [ [ 0.75 0.060986 0.327868 ] [ 0.75 0.560986 0.172132 ] [ 0.25 0.939014 0.672132 ] [ 0.25 0.439014 0.827868 ] [ 0.75 0.403699 0.538695 ] [ 0.75 0.903699 0.961305 ] [ 0.25 0.596301 0.461305 ] [ 0.25 0.096301 0.038695 ] [ 0.75 0.295535 0.938564 ] [ 0.75 0.795535 0.561436 ] [ 0.25 0.704465 0.061436 ] [ 0.25 0.204465 0.438564 ] [ 0.50574 0.353157 0.363908 ] [ 0.99426 0.853157 0.136092 ] [ 0.00574 0.646843 0.636092 ] [ 0.49426 0.146843 0.863908 ] [ 0.49426 0.646843 0.636092 ] [ 0.00574 0.146843 0.863908 ] [ 0.99426 0.353157 0.363908 ] [ 0.50574 0.853157 0.136092 ] [ 0.75 0.077661 0.565944 ] [ 0.75 0.577661 0.934056 ] [ 0.25 0.922339 0.434056 ] [ 0.25 0.422339 0.065944 ] [ 0.75 0.226055 0.126293 ] [ 0.75 0.726055 0.373707 ] [ 0.25 0.773945 0.873707 ] [ 0.25 0.273945 0.626293 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.27493353 "source-unit" "angstrom" } "b" { "source-value" 8.29137369 "source-unit" "angstrom" } "c" { "source-value" 12.39611227 "source-unit" "angstrom" } }