{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.008495 0.767134 0.492261 ] [ 0.991505 0.232866 0.507739 ] [ 0.221672 0.815379 0.324547 ] [ 0.778328 0.184621 0.675453 ] [ 0.164421 0.682883 0.728142 ] [ 0.835579 0.317117 0.271858 ] [ 0.492095 0.677994 0.723341 ] [ 0.507905 0.322006 0.276659 ] [ 0.698083 0.827725 0.304395 ] [ 0.301917 0.172275 0.695605 ] [ 0.381625 0.746466 0.516661 ] [ 0.618375 0.253534 0.483339 ] [ 0.797738 0.87262 0.176861 ] [ 0.202262 0.12738 0.823139 ] [ 0.623449 0.765799 0.446416 ] [ 0.376551 0.234201 0.553584 ] [ 0.189919 0.782867 0.439277 ] [ 0.810081 0.217133 0.560723 ] [ 0.343653 0.688653 0.666955 ] [ 0.656347 0.311347 0.333045 ] [ 0.779166 0.719106 0.857225 ] [ 0.220834 0.280894 0.142775 ] [ 0.758695 0.210987 0.941059 ] [ 0.241305 0.789013 0.058941 ] ] } "species" { "source-value" [ "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "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" 5.43311987 "source-unit" "angstrom" } "b" { "source-value" 6.46283685 "source-unit" "angstrom" } "c" { "source-value" 9.36111589 "source-unit" "angstrom" } "alpha" { "source-value" 73.19869961 "source-unit" "degree" } "beta" { "source-value" 78.85610442 "source-unit" "degree" } "gamma" { "source-value" 82.17613223 "source-unit" "degree" } }