{ "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 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0.25 0.780187 0.733521 ] [ 0.25 0.280187 0.766479 ] [ 0.75 0.719813 0.233521 ] [ 0.75 0.219813 0.266479 ] [ 0.25 0.561952 0.145222 ] [ 0.75 0.438048 0.854778 ] [ 0.25 0.061952 0.354778 ] [ 0.75 0.938048 0.645222 ] [ 0.75 0.317405 0.408866 ] [ 0.551928 0.669005 0.304464 ] [ 0.448072 0.830995 0.804464 ] [ 0.948072 0.169005 0.195536 ] [ 0.25 0.182595 0.908866 ] [ 0.051928 0.330995 0.695536 ] [ 0.75 0.817405 0.091134 ] [ 0.25 0.682595 0.591134 ] [ 0.25 0.895001 0.115724 ] [ 0.75 0.104999 0.884276 ] [ 0.948072 0.669005 0.304464 ] [ 0.75 0.604999 0.615724 ] [ 0.051928 0.830995 0.804464 ] [ 0.551928 0.169005 0.195536 ] [ 0.448072 0.330995 0.695536 ] [ 0.25 0.395001 0.384276 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "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" 6.07412171 "source-unit" "angstrom" } "b" { "source-value" 7.11204073 "source-unit" "angstrom" } "c" { "source-value" 8.48430483 "source-unit" "angstrom" } }