{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnnm" } "basis-atom-coordinates" { "source-value" [ [ 0.416566 0.564009 0.882213 ] [ 0.083434 0.064009 0.617787 ] [ 0.916566 0.935991 0.617787 ] [ 0.405874 0.571588 0.245962 ] [ 0.094126 0.071588 0.254038 ] [ 0.083434 0.064009 0.382213 ] [ 0.905874 0.928412 0.745962 ] [ 0.594126 0.428412 0.754038 ] [ 0.583434 0.435991 0.117787 ] [ 0.416566 0.564009 0.117787 ] [ 0.905874 0.928412 0.254038 ] [ 0.405874 0.571588 0.754038 ] [ 0.094126 0.071588 0.745962 ] [ 0.583434 0.435991 0.882213 ] [ 0.916566 0.935991 0.382213 ] [ 0.594126 0.428412 0.245962 ] [ 0.737432 0.317272 0 ] [ 0.262568 0.682728 0 ] [ 0.762568 0.817272 0.5 ] [ 0.237432 0.182728 0.5 ] [ 0.202755 0.152161 0.817325 ] [ 0.297245 0.652161 0.317325 ] [ 0.797245 0.847839 0.182675 ] [ 0.202755 0.152161 0.182675 ] [ 0.702755 0.347839 0.682675 ] [ 0.702755 0.347839 0.317325 ] [ 0.297245 0.652161 0.682675 ] [ 0.797245 0.847839 0.817325 ] ] } "species" { "source-value" [ "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Se" "Se" "Se" "Se" "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" 4.46058618359 "source-unit" "angstrom" } "b" { "source-value" 9.12810559678 "source-unit" "angstrom" } "c" { "source-value" 11.7085756514 "source-unit" "angstrom" } }