{ "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 0.5 0.5 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.75 0.727326 0.242229 ] [ 0.75 0.227326 0.257771 ] [ 0.25 0.772674 0.742229 ] [ 0.25 0.272674 0.757771 ] [ 0.25 0.06461 0.359943 ] [ 0.25 0.56461 0.140057 ] [ 0.75 0.93539 0.640057 ] [ 0.75 0.43539 0.859943 ] [ 0.955166 0.171962 0.1847 ] [ 0.955166 0.671962 0.3153 ] [ 0.455166 0.328038 0.6847 ] [ 0.75 0.098194 0.891092 ] [ 0.044834 0.328038 0.6847 ] [ 0.25 0.901806 0.108908 ] [ 0.75 0.332633 0.401046 ] [ 0.25 0.167367 0.901046 ] [ 0.544834 0.171962 0.1847 ] [ 0.044834 0.828038 0.8153 ] [ 0.25 0.667367 0.598954 ] [ 0.75 0.598194 0.608908 ] [ 0.544834 0.671962 0.3153 ] [ 0.75 0.832633 0.098954 ] [ 0.25 0.401806 0.391092 ] [ 0.455166 0.828038 0.8153 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "B" "B" "B" "B" "Pb" "Pb" "Pb" "Pb" "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" 5.82383163 "source-unit" "angstrom" } "b" { "source-value" 7.0638889 "source-unit" "angstrom" } "c" { "source-value" 8.17251136 "source-unit" "angstrom" } }