{ "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 0 0 ] [ 0 0.5 0.5 ] [ 0.893672 0.594726 0.125014 ] [ 0.33245 0.196846 0.025268 ] [ 0.33245 0.303154 0.525268 ] [ 0.17362 0.237222 0.16752 ] [ 0.566045 0.78818 0.775141 ] [ 0.82638 0.737222 0.33248 ] [ 0.625623 0.971184 0.855224 ] [ 0.374377 0.028816 0.144776 ] [ 0.66755 0.803154 0.974732 ] [ 0.566045 0.71182 0.275141 ] [ 0.37244 0.082099 0.412772 ] [ 0.66755 0.696846 0.474732 ] [ 0.893672 0.905274 0.625014 ] [ 0.433955 0.21182 0.224859 ] [ 0.62756 0.582099 0.087228 ] [ 0.17362 0.262778 0.66752 ] [ 0.778698 0.03315 0.640477 ] [ 0.106328 0.094726 0.374986 ] [ 0.82638 0.762778 0.83248 ] [ 0.37244 0.417901 0.912772 ] [ 0.221302 0.53315 0.859523 ] [ 0.374377 0.471184 0.644776 ] [ 0.778698 0.46685 0.140477 ] [ 0.221302 0.96685 0.359523 ] [ 0.106328 0.405274 0.874986 ] [ 0.433955 0.28818 0.724859 ] [ 0.625623 0.528816 0.355224 ] [ 0.62756 0.917901 0.587228 ] [ 0.698758 0.81267 0.853812 ] [ 0.237427 0.052902 0.34106 ] [ 0.762573 0.947098 0.65894 ] [ 0.698758 0.68733 0.353812 ] [ 0.762573 0.552902 0.15894 ] [ 0.301242 0.31267 0.646188 ] [ 0.301242 0.18733 0.146188 ] [ 0.237427 0.447098 0.84106 ] [ 0.841679 0.18484 0.916482 ] [ 0.250439 0.48109 0.28704 ] [ 0.749561 0.51891 0.71296 ] [ 0.841679 0.31516 0.416482 ] [ 0.158321 0.68484 0.583518 ] [ 0.158321 0.81516 0.083518 ] [ 0.250439 0.01891 0.78704 ] [ 0.749561 0.98109 0.21296 ] [ 0.744173 0.573719 0.325479 ] [ 0.744173 0.926281 0.825479 ] [ 0.255827 0.073719 0.174521 ] [ 0.255827 0.426281 0.674521 ] ] } "species" { "source-value" [ "Sn" "Sn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.73121153938 "source-unit" "angstrom" } "b" { "source-value" 12.51559206 "source-unit" "angstrom" } "c" { "source-value" 8.6360503851 "source-unit" "angstrom" } "beta" { "source-value" 96.7304779713 "source-unit" "degree" } }