{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.244781 0.479089 0.242574 ] [ 0.244781 0.020911 0.242574 ] [ 0.755219 0.520911 0.757426 ] [ 0.755219 0.979089 0.757426 ] [ 0.769413 0.75 0.359407 ] [ 0.230587 0.25 0.640593 ] [ 0.718659 0.25 0.432718 ] [ 0.281341 0.75 0.567282 ] [ 0.730644 0.75 0.098589 ] [ 0.269356 0.25 0.901411 ] [ 0.291688 0.25 0.029881 ] [ 0.938052 0.75 0.167396 ] [ 0.547683 0.75 0.183898 ] [ 0.755544 0.063101 0.345093 ] [ 0.755544 0.436899 0.345093 ] [ 0.104306 0.75 0.439542 ] [ 0.453449 0.25 0.485095 ] [ 0.546551 0.75 0.514905 ] [ 0.895694 0.25 0.560458 ] [ 0.244456 0.563101 0.654907 ] [ 0.244456 0.936899 0.654907 ] [ 0.452317 0.25 0.816102 ] [ 0.061948 0.25 0.832604 ] [ 0.708312 0.75 0.970119 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Fe" "Fe" "P" "P" "C" "C" "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" 5.58082418 "source-unit" "angstrom" } "b" { "source-value" 6.8373348 "source-unit" "angstrom" } "c" { "source-value" 9.67066077 "source-unit" "angstrom" } "beta" { "source-value" 91.36531996 "source-unit" "degree" } }