{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.04733 0.582429 0.152404 ] [ 0.95267 0.417571 0.847596 ] [ 0.54733 0.917571 0.652404 ] [ 0.45267 0.082429 0.347596 ] [ 0.951494 0.184342 0.578129 ] [ 0.548506 0.684342 0.921871 ] [ 0.048506 0.815658 0.421871 ] [ 0.451494 0.315658 0.078129 ] [ 0.236771 0.59853 0.962496 ] [ 0.263229 0.09853 0.537504 ] [ 0.763229 0.40147 0.037504 ] [ 0.736771 0.90147 0.462496 ] [ 0.697412 0.583839 0.78091 ] [ 0.802588 0.083839 0.71909 ] [ 0.302588 0.416161 0.21909 ] [ 0.197412 0.916161 0.28091 ] [ 0.76346 0.72548 0.076176 ] [ 0.73654 0.22548 0.423824 ] [ 0.476658 0.868275 0.861843 ] [ 0.023342 0.368275 0.638157 ] [ 0.523342 0.131725 0.138157 ] [ 0.976658 0.631725 0.361843 ] [ 0.26346 0.77452 0.576176 ] [ 0.23654 0.27452 0.923824 ] ] } "species" { "source-value" [ "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "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" 4.76340632499 "source-unit" "angstrom" } "b" { "source-value" 8.87674659 "source-unit" "angstrom" } "c" { "source-value" 9.05761430054 "source-unit" "angstrom" } "beta" { "source-value" 92.4538085953 "source-unit" "degree" } }