{ "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" [ [ 0.574729 0.633088 0.364215 ] [ 0.074729 0.866912 0.864215 ] [ 0.425271 0.366912 0.635785 ] [ 0.925271 0.133088 0.135785 ] [ 0.796065 0.429812 0.783793 ] [ 0.600919 0.417377 0.379496 ] [ 0.203935 0.570188 0.216207 ] [ 0.100919 0.082623 0.879496 ] [ 0.899081 0.917377 0.120504 ] [ 0.296065 0.070188 0.283793 ] [ 0.703935 0.929812 0.716207 ] [ 0.399081 0.582623 0.620504 ] [ 0.976252 0.885169 0.3004 ] [ 0.296361 0.14385 0.916439 ] [ 0.038992 0.258462 0.154839 ] [ 0.587508 0.824645 0.698635 ] [ 0.118432 0.873803 0.660796 ] [ 0.381568 0.373803 0.839204 ] [ 0.27832 0.034145 0.459753 ] [ 0.523748 0.385169 0.1996 ] [ 0.476252 0.614831 0.8004 ] [ 0.77832 0.465855 0.959753 ] [ 0.299901 0.822239 0.950047 ] [ 0.912492 0.324645 0.801365 ] [ 0.881568 0.126197 0.339204 ] [ 0.073145 0.485989 0.282371 ] [ 0.573145 0.014011 0.782371 ] [ 0.023748 0.114831 0.6996 ] [ 0.700099 0.177761 0.049953 ] [ 0.087508 0.675355 0.198635 ] [ 0.426855 0.985989 0.217629 ] [ 0.961008 0.741538 0.845161 ] [ 0.203639 0.64385 0.583561 ] [ 0.461008 0.758462 0.345161 ] [ 0.926855 0.514011 0.717629 ] [ 0.538992 0.241538 0.654839 ] [ 0.799901 0.677761 0.450047 ] [ 0.412492 0.175355 0.301365 ] [ 0.22168 0.534145 0.040247 ] [ 0.72168 0.965855 0.540247 ] [ 0.200099 0.322239 0.549953 ] [ 0.703639 0.85615 0.083561 ] [ 0.618432 0.626197 0.160796 ] [ 0.796361 0.35615 0.416439 ] [ 0.149574 0.07687 0.201221 ] [ 0.49339 0.382723 0.462156 ] [ 0.866224 0.009569 0.113942 ] [ 0.99339 0.117277 0.962156 ] [ 0.50661 0.617277 0.537844 ] [ 0.350426 0.57687 0.298779 ] [ 0.00661 0.882723 0.037844 ] [ 0.850426 0.92313 0.798779 ] [ 0.649574 0.42313 0.701221 ] [ 0.366224 0.490431 0.613942 ] [ 0.133776 0.990431 0.886058 ] [ 0.633776 0.509569 0.386058 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "P" "P" "P" "P" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 9.03420733548 "source-unit" "angstrom" } "b" { "source-value" 16.01733338 "source-unit" "angstrom" } "c" { "source-value" 10.6572224672 "source-unit" "angstrom" } "beta" { "source-value" 98.2358546818 "source-unit" "degree" } }