{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.685228 0.75 ] [ 0 0.314772 0.25 ] [ 0.5 0.185228 0.75 ] [ 0.5 0.814772 0.25 ] [ 0.302635 0.918234 0.918802 ] [ 0.697365 0.918234 0.581198 ] [ 0.900637 0.057517 0.863436 ] [ 0.900637 0.942483 0.363436 ] [ 0.099363 0.942483 0.136564 ] [ 0.853585 0.312494 0.627683 ] [ 0.146415 0.312494 0.872317 ] [ 0.099363 0.057517 0.636564 ] [ 0.302635 0.081766 0.418802 ] [ 0.853585 0.687506 0.127683 ] [ 0.697365 0.081766 0.081198 ] [ 0.146415 0.687506 0.372317 ] [ 0.802635 0.418234 0.918802 ] [ 0.197365 0.418234 0.581198 ] [ 0.400637 0.557517 0.863436 ] [ 0.400637 0.442483 0.363436 ] [ 0.599363 0.442483 0.136564 ] [ 0.353585 0.812494 0.627683 ] [ 0.646415 0.812494 0.872317 ] [ 0.599363 0.557517 0.636564 ] [ 0.802635 0.581766 0.418802 ] [ 0.353585 0.187506 0.127683 ] [ 0.197365 0.581766 0.081198 ] [ 0.646415 0.187506 0.372317 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.93199546705 "source-unit" "angstrom" } "b" { "source-value" 7.92934664308 "source-unit" "angstrom" } "c" { "source-value" 9.27254689218 "source-unit" "angstrom" } "beta" { "source-value" 100.331763088 "source-unit" "degree" } }