{ "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" [ [ 0.196109 0.092358 0.25 ] [ 0.196109 0.907642 0.75 ] [ 0.803891 0.092358 0.25 ] [ 0.803891 0.907642 0.75 ] [ 0.696109 0.592358 0.25 ] [ 0.696109 0.407642 0.75 ] [ 0.303891 0.592358 0.25 ] [ 0.303891 0.407642 0.75 ] [ 0 0.40799 0.25 ] [ 0 0.59201 0.75 ] [ 0.5 0.90799 0.25 ] [ 0.5 0.09201 0.75 ] [ 0 0.802086 0.25 ] [ 0 0.197914 0.75 ] [ 0.5 0.302086 0.25 ] [ 0.5 0.697914 0.75 ] [ 0 0.117204 0.007113 ] [ 0.822855 0.727721 0.25 ] [ 0.670267 0 0 ] [ 0.177145 0.727721 0.25 ] [ 0 0.882796 0.507113 ] [ 0.329733 0 0 ] [ 0.670267 0 0.5 ] [ 0.822855 0.272279 0.75 ] [ 0.329733 0 0.5 ] [ 0 0.117204 0.492887 ] [ 0 0.882796 0.992887 ] [ 0.177145 0.272279 0.75 ] [ 0.5 0.617204 0.007113 ] [ 0.322855 0.227721 0.25 ] [ 0.170267 0.5 0 ] [ 0.677145 0.227721 0.25 ] [ 0.5 0.382796 0.507113 ] [ 0.829733 0.5 0 ] [ 0.170267 0.5 0.5 ] [ 0.322855 0.772279 0.75 ] [ 0.829733 0.5 0.5 ] [ 0.5 0.617204 0.492887 ] [ 0.5 0.382796 0.992887 ] [ 0.677145 0.772279 0.75 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Bi" "Bi" "Bi" "Bi" "As" "As" "As" "As" "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" 8.00970776642 "source-unit" "angstrom" } "b" { "source-value" 12.4829782568 "source-unit" "angstrom" } "c" { "source-value" 5.46790301 "source-unit" "angstrom" } }