{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.087676 0.25 0.76685 ] [ 0.587676 0.25 0.73315 ] [ 0.912324 0.75 0.23315 ] [ 0.412324 0.75 0.26685 ] [ 0.072049 0.429877 0.136634 ] [ 0.572049 0.070123 0.363366 ] [ 0.927951 0.929877 0.863366 ] [ 0.427951 0.570123 0.636634 ] [ 0.927951 0.570123 0.863366 ] [ 0.427951 0.929877 0.636634 ] [ 0.072049 0.070123 0.136634 ] [ 0.572049 0.429877 0.363366 ] [ 0.049938 0.366179 0.471579 ] [ 0.549938 0.133821 0.028421 ] [ 0.950062 0.866179 0.528421 ] [ 0.450062 0.633821 0.971579 ] [ 0.950062 0.633821 0.528421 ] [ 0.450062 0.866179 0.971579 ] [ 0.049938 0.133821 0.471579 ] [ 0.549938 0.366179 0.028421 ] [ 0.29262 0.25 0.532779 ] [ 0.79262 0.25 0.967221 ] [ 0.70738 0.75 0.467221 ] [ 0.20738 0.75 0.032779 ] [ 0.414637 0.25 0.162153 ] [ 0.914637 0.25 0.337847 ] [ 0.585363 0.75 0.837847 ] [ 0.085363 0.75 0.662153 ] [ 0.145443 0.553142 0.395101 ] [ 0.645443 0.946858 0.104899 ] [ 0.854557 0.053142 0.604899 ] [ 0.354557 0.446858 0.895101 ] [ 0.854557 0.446858 0.604899 ] [ 0.354557 0.053142 0.895101 ] [ 0.145443 0.946858 0.395101 ] [ 0.645443 0.553142 0.104899 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.84490262 "source-unit" "angstrom" } "b" { "source-value" 11.36236634 "source-unit" "angstrom" } "c" { "source-value" 12.72907645 "source-unit" "angstrom" } }