{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.197973 0.25 ] [ 0.5 0.802027 0.75 ] [ 0.5 0.080845 0.555053 ] [ 0.5 0.919155 0.444947 ] [ 0.5 0.919155 0.055053 ] [ 0.5 0.080845 0.944947 ] [ 0 0.697973 0.25 ] [ 0 0.302027 0.75 ] [ 0 0.580845 0.555053 ] [ 0 0.419155 0.444947 ] [ 0 0.419155 0.055053 ] [ 0 0.580845 0.944947 ] [ 0.5 0.042162 0.25 ] [ 0.5 0.957838 0.75 ] [ 0 0.843751 0.25 ] [ 0 0.156249 0.75 ] [ 0 0.800979 0.505118 ] [ 0 0.199021 0.494882 ] [ 0 0.199021 0.005118 ] [ 0 0.800979 0.994882 ] [ 0 0.542162 0.25 ] [ 0 0.457838 0.75 ] [ 0.5 0.343751 0.25 ] [ 0.5 0.656249 0.75 ] [ 0.5 0.300979 0.505118 ] [ 0.5 0.699021 0.494882 ] [ 0.5 0.699021 0.005118 ] [ 0.5 0.300979 0.994882 ] [ 0 0.955399 0.25 ] [ 0 0.044601 0.75 ] [ 0 0.890251 0.647733 ] [ 0 0.109749 0.352267 ] [ 0 0.109749 0.147733 ] [ 0 0.890251 0.852267 ] [ 0.5 0.210138 0.644763 ] [ 0.5 0.789862 0.355237 ] [ 0.5 0.789862 0.144763 ] [ 0.5 0.210138 0.855237 ] [ 0 0.984588 0.593361 ] [ 0 0.015412 0.406639 ] [ 0 0.015412 0.093361 ] [ 0 0.984588 0.906639 ] [ 0.5 0.455399 0.25 ] [ 0.5 0.544601 0.75 ] [ 0.5 0.390251 0.647733 ] [ 0.5 0.609749 0.352267 ] [ 0.5 0.609749 0.147733 ] [ 0.5 0.390251 0.852267 ] [ 0 0.710138 0.644763 ] [ 0 0.289862 0.355237 ] [ 0 0.289862 0.144763 ] [ 0 0.710138 0.855237 ] [ 0.5 0.484588 0.593361 ] [ 0.5 0.515412 0.406639 ] [ 0.5 0.515412 0.093361 ] [ 0.5 0.484588 0.906639 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.20657733312 "source-unit" "angstrom" } "b" { "source-value" 18.4036839068 "source-unit" "angstrom" } "c" { "source-value" 8.89271778 "source-unit" "angstrom" } }