{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.935914 0.837828 0.642469 ] [ 0.564086 0.162172 0.142469 ] [ 0.435914 0.662172 0.357531 ] [ 0.064086 0.337828 0.857531 ] [ 0.134153 0.896406 0.636926 ] [ 0.365847 0.103594 0.136926 ] [ 0.634153 0.603594 0.363074 ] [ 0.865847 0.396406 0.863074 ] [ 0.115885 0.786808 0.69488 ] [ 0.384115 0.213192 0.19488 ] [ 0.615885 0.713192 0.30512 ] [ 0.884115 0.286808 0.80512 ] [ 0.952002 0.888277 0.425327 ] [ 0.547998 0.111723 0.925327 ] [ 0.452002 0.611723 0.574673 ] [ 0.047998 0.388277 0.074673 ] [ 0.151443 0.872394 0.373715 ] [ 0.348557 0.127606 0.873715 ] [ 0.651443 0.627606 0.626285 ] [ 0.848557 0.372394 0.126285 ] [ 0.134382 0.940307 0.472508 ] [ 0.365618 0.059693 0.972508 ] [ 0.634382 0.559693 0.527492 ] [ 0.865618 0.440307 0.027492 ] [ 0.199238 0.355702 0.5585 ] [ 0.300762 0.644298 0.0585 ] [ 0.699238 0.144298 0.4415 ] [ 0.800762 0.855702 0.9415 ] [ 0.993245 0.345683 0.515576 ] [ 0.506755 0.654317 0.015576 ] [ 0.493245 0.154317 0.484424 ] [ 0.006755 0.845683 0.984424 ] [ 0.029212 0.412746 0.612924 ] [ 0.470788 0.587254 0.112924 ] [ 0.529212 0.087254 0.387076 ] [ 0.970788 0.912746 0.887076 ] [ 0.180848 0.386117 0.34086 ] [ 0.319152 0.613883 0.84086 ] [ 0.680848 0.113883 0.65914 ] [ 0.819152 0.886117 0.15914 ] [ 0.086304 0.488161 0.290102 ] [ 0.413696 0.511839 0.790102 ] [ 0.586304 0.011839 0.709898 ] [ 0.913696 0.988161 0.209898 ] [ 0.960306 0.405031 0.350891 ] [ 0.539694 0.594969 0.850891 ] [ 0.460306 0.094969 0.649109 ] [ 0.039694 0.905031 0.149109 ] [ 0.128348 0.74436 0.514504 ] [ 0.371652 0.25564 0.014504 ] [ 0.628348 0.75564 0.485496 ] [ 0.871652 0.24436 0.985496 ] [ 0.129497 0.524863 0.469682 ] [ 0.370503 0.475137 0.969682 ] [ 0.629497 0.975137 0.530318 ] [ 0.870503 0.024863 0.030318 ] [ 0.073068 0.82596 0.636371 ] [ 0.426932 0.17404 0.136371 ] [ 0.573068 0.67404 0.363629 ] [ 0.926932 0.32596 0.863629 ] [ 0.087591 0.876812 0.437959 ] [ 0.412409 0.123188 0.937959 ] [ 0.587591 0.623188 0.562041 ] [ 0.912409 0.376812 0.062041 ] [ 0.081138 0.394803 0.548014 ] [ 0.418862 0.605197 0.048014 ] [ 0.581138 0.105197 0.451986 ] [ 0.918862 0.894803 0.951986 ] [ 0.08335 0.44121 0.348555 ] [ 0.41665 0.55879 0.848555 ] [ 0.58335 0.05879 0.651445 ] [ 0.91665 0.94121 0.151445 ] [ 0.929776 0.61287 0.811503 ] [ 0.570224 0.38713 0.311503 ] [ 0.429776 0.88713 0.188497 ] [ 0.070224 0.11287 0.688497 ] [ 0.945933 0.648923 0.166488 ] [ 0.554067 0.351077 0.666488 ] [ 0.445933 0.851077 0.833512 ] [ 0.054067 0.148923 0.333512 ] [ 0.178341 0.614497 0.578038 ] [ 0.321659 0.385503 0.078038 ] [ 0.678341 0.885503 0.421962 ] [ 0.821659 0.114497 0.921962 ] [ 0.174657 0.654878 0.405248 ] [ 0.325343 0.345122 0.905248 ] [ 0.674657 0.845122 0.594752 ] [ 0.825343 0.154878 0.094752 ] [ 0.835451 0.558842 0.888614 ] [ 0.664549 0.441158 0.388614 ] [ 0.335451 0.941158 0.111386 ] [ 0.164549 0.058842 0.611386 ] [ 0.033984 0.539633 0.757015 ] [ 0.466016 0.460367 0.257015 ] [ 0.533984 0.960367 0.242985 ] [ 0.966016 0.039633 0.742985 ] [ 0.795657 0.663605 0.751866 ] [ 0.704343 0.336395 0.251866 ] [ 0.295657 0.836395 0.248134 ] [ 0.204343 0.163605 0.748134 ] [ 0.050181 0.689985 0.851246 ] [ 0.449819 0.310015 0.351246 ] [ 0.550181 0.810015 0.148754 ] [ 0.949819 0.189985 0.648754 ] [ 0.984326 0.714886 0.085688 ] [ 0.515674 0.285114 0.585688 ] [ 0.484326 0.785114 0.914312 ] [ 0.015674 0.214886 0.414312 ] [ 0.919664 0.710347 0.251041 ] [ 0.580336 0.289653 0.751041 ] [ 0.419664 0.789653 0.748959 ] [ 0.080336 0.210347 0.248959 ] [ 0.098961 0.578984 0.179251 ] [ 0.401039 0.421016 0.679251 ] [ 0.598961 0.921016 0.820749 ] [ 0.901039 0.078984 0.320749 ] [ 0.784156 0.588134 0.148406 ] [ 0.715844 0.411866 0.648406 ] [ 0.284156 0.911866 0.851594 ] [ 0.215844 0.088134 0.351594 ] ] } "species" { "source-value" [ "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" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "Pt" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.43565983 "source-unit" "angstrom" } "b" { "source-value" 13.10220891 "source-unit" "angstrom" } "c" { "source-value" 14.18420039 "source-unit" "angstrom" } }