{ "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" [ [ 0.292463 0.962384 0.831337 ] [ 0.707537 0.462384 0.668663 ] [ 0.707537 0.037616 0.168663 ] [ 0.292463 0.537616 0.331337 ] [ 0.082343 0.95398 0.832039 ] [ 0.917657 0.45398 0.667961 ] [ 0.917657 0.04602 0.167961 ] [ 0.082343 0.54602 0.332039 ] [ 0.903196 0.878228 0.948907 ] [ 0.096804 0.378228 0.551093 ] [ 0.096804 0.121772 0.051093 ] [ 0.903196 0.621772 0.448907 ] [ 0.689325 0.888593 0.944513 ] [ 0.310675 0.388593 0.555487 ] [ 0.310675 0.111407 0.055487 ] [ 0.689325 0.611407 0.444513 ] [ 0.307437 0.867009 0.952032 ] [ 0.692563 0.367009 0.547968 ] [ 0.692563 0.132991 0.047968 ] [ 0.307437 0.632991 0.452032 ] [ 0.56863 0.777906 0.082084 ] [ 0.43137 0.277906 0.417916 ] [ 0.43137 0.222094 0.917916 ] [ 0.56863 0.722094 0.582084 ] [ 0.31024 0.763312 0.083566 ] [ 0.68976 0.263312 0.416434 ] [ 0.68976 0.236688 0.916434 ] [ 0.31024 0.736688 0.583566 ] [ 0.694538 0.967274 0.820727 ] [ 0.305462 0.467274 0.679273 ] [ 0.305462 0.032726 0.179273 ] [ 0.694538 0.532726 0.320727 ] [ 0.447178 0.058245 0.680725 ] [ 0.552822 0.558245 0.819275 ] [ 0.552822 0.941755 0.319275 ] [ 0.447178 0.441755 0.180725 ] [ 0.706189 0.04304 0.68011 ] [ 0.293811 0.54304 0.81989 ] [ 0.293811 0.95696 0.31989 ] [ 0.706189 0.45696 0.18011 ] [ 0.210858 0.828434 0.996857 ] [ 0.789142 0.328434 0.503143 ] [ 0.789142 0.171566 0.003143 ] [ 0.210858 0.671566 0.496857 ] [ 0.491785 0.843897 0.994857 ] [ 0.508215 0.343897 0.505143 ] [ 0.508215 0.156103 0.005143 ] [ 0.491785 0.656103 0.494857 ] [ 0.48843 0.732364 0.131306 ] [ 0.51157 0.232364 0.368694 ] [ 0.51157 0.267636 0.868694 ] [ 0.48843 0.767636 0.631306 ] [ 0.798081 0.988806 0.775607 ] [ 0.201919 0.488806 0.724393 ] [ 0.201919 0.011194 0.224393 ] [ 0.798081 0.511194 0.275607 ] [ 0.515648 0.00448 0.775681 ] [ 0.484352 0.50448 0.724319 ] [ 0.484352 0.99552 0.224319 ] [ 0.515648 0.49552 0.275681 ] [ 0.530722 0.080363 0.625689 ] [ 0.469278 0.580363 0.874311 ] [ 0.469278 0.919637 0.374311 ] [ 0.530722 0.419637 0.125689 ] [ 0.218267 0.930905 0.862489 ] [ 0.781733 0.430905 0.637511 ] [ 0.781733 0.069095 0.137511 ] [ 0.218267 0.569095 0.362489 ] [ 0.770736 0.908813 0.914113 ] [ 0.229264 0.408813 0.585887 ] [ 0.229264 0.091187 0.085887 ] [ 0.770736 0.591187 0.414113 ] [ 0.80247 0.748803 0.141478 ] [ 0.19753 0.248803 0.358522 ] [ 0.19753 0.251197 0.858522 ] [ 0.80247 0.751197 0.641478 ] [ 0.196166 0.711512 0.144337 ] [ 0.803834 0.211512 0.355663 ] [ 0.803834 0.288488 0.855663 ] [ 0.196166 0.788488 0.644337 ] [ 0.221594 0.107016 0.618774 ] [ 0.778406 0.607016 0.881226 ] [ 0.778406 0.892984 0.381226 ] [ 0.221594 0.392984 0.118774 ] [ 0.830027 0.06932 0.618332 ] [ 0.169973 0.56932 0.881668 ] [ 0.169973 0.93068 0.381668 ] [ 0.830027 0.43068 0.118332 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.477819 "source-unit" "angstrom" } "b" { "source-value" 12.39284143 "source-unit" "angstrom" } "c" { "source-value" 14.19902567 "source-unit" "angstrom" } "beta" { "source-value" 122.75373683 "source-unit" "degree" } }