{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.598249 0.14137 0.824275 ] [ 0.401751 0.85863 0.175725 ] [ 0.098249 0.14137 0.675725 ] [ 0.901751 0.85863 0.324275 ] [ 0.901751 0.64137 0.824275 ] [ 0.401751 0.64137 0.675725 ] [ 0.098249 0.35863 0.175725 ] [ 0.598249 0.35863 0.324275 ] [ 0.534571 0.068996 0.554542 ] [ 0.439249 0.776824 0.981291 ] [ 0.767959 0.446801 0.491259 ] [ 0.708634 0.860279 0.989133 ] [ 0.291366 0.360279 0.510867 ] [ 0.721905 0.228899 0.189311 ] [ 0.939249 0.776824 0.518709 ] [ 0.721905 0.271101 0.689311 ] [ 0.232041 0.946801 0.008741 ] [ 0.732041 0.553199 0.991259 ] [ 0.708634 0.639721 0.489133 ] [ 0.465429 0.931004 0.445458 ] [ 0.291366 0.139721 0.010867 ] [ 0.534571 0.431004 0.054542 ] [ 0.060751 0.223176 0.481291 ] [ 0.439249 0.723176 0.481291 ] [ 0.791366 0.139721 0.489133 ] [ 0.965429 0.931004 0.054542 ] [ 0.791366 0.360279 0.989133 ] [ 0.267959 0.053199 0.508741 ] [ 0.221905 0.271101 0.810689 ] [ 0.034571 0.431004 0.445458 ] [ 0.267959 0.446801 0.008741 ] [ 0.965429 0.568996 0.554542 ] [ 0.732041 0.946801 0.491259 ] [ 0.208634 0.639721 0.010867 ] [ 0.208634 0.860279 0.510867 ] [ 0.034571 0.068996 0.945458 ] [ 0.221905 0.228899 0.310689 ] [ 0.767959 0.053199 0.991259 ] [ 0.278095 0.771101 0.810689 ] [ 0.278095 0.728899 0.310689 ] [ 0.778095 0.771101 0.689311 ] [ 0.939249 0.723176 0.018709 ] [ 0.060751 0.276824 0.981291 ] [ 0.560751 0.276824 0.518709 ] [ 0.560751 0.223176 0.018709 ] [ 0.232041 0.553199 0.508741 ] [ 0.778095 0.728899 0.189311 ] [ 0.465429 0.568996 0.945458 ] [ 0.843758 0.860001 0.509668 ] [ 0.605742 0.776195 0.97819 ] [ 0.879069 0.477194 0.556422 ] [ 0.688994 0.709622 0.648486 ] [ 0.188994 0.709622 0.851514 ] [ 0.376253 0.67857 0.267137 ] [ 0.87774 0.083211 0.92381 ] [ 0.894258 0.223805 0.47819 ] [ 0.894258 0.276195 0.97819 ] [ 0.120931 0.522806 0.443578 ] [ 0.311006 0.209622 0.851514 ] [ 0.373962 0.66474 0.981406 ] [ 0.670651 0.540147 0.470052 ] [ 0.843758 0.639999 0.009668 ] [ 0.105742 0.776195 0.52181 ] [ 0.170651 0.540147 0.029948 ] [ 0.873962 0.66474 0.518594 ] [ 0.156242 0.139999 0.490332 ] [ 0.623747 0.32143 0.732863 ] [ 0.623747 0.17857 0.232863 ] [ 0.12226 0.583211 0.57619 ] [ 0.670651 0.959853 0.970052 ] [ 0.379069 0.477194 0.943578 ] [ 0.329349 0.040147 0.029948 ] [ 0.620931 0.977194 0.556422 ] [ 0.876253 0.67857 0.232863 ] [ 0.373962 0.83526 0.481406 ] [ 0.879069 0.022806 0.056422 ] [ 0.126038 0.16474 0.981406 ] [ 0.656242 0.139999 0.009668 ] [ 0.376253 0.82143 0.767137 ] [ 0.62226 0.916789 0.42381 ] [ 0.156242 0.360001 0.990332 ] [ 0.876253 0.82143 0.732863 ] [ 0.123747 0.32143 0.767137 ] [ 0.329349 0.459853 0.529948 ] [ 0.123747 0.17857 0.267137 ] [ 0.811006 0.209622 0.648486 ] [ 0.311006 0.290378 0.351514 ] [ 0.170651 0.959853 0.529948 ] [ 0.873962 0.83526 0.018594 ] [ 0.379069 0.022806 0.443578 ] [ 0.394258 0.223805 0.02181 ] [ 0.37774 0.083211 0.57619 ] [ 0.120931 0.977194 0.943578 ] [ 0.626038 0.33526 0.018594 ] [ 0.105742 0.723805 0.02181 ] [ 0.811006 0.290378 0.148486 ] [ 0.829349 0.040147 0.470052 ] [ 0.343758 0.639999 0.490332 ] [ 0.62226 0.583211 0.92381 ] [ 0.394258 0.276195 0.52181 ] [ 0.656242 0.360001 0.509668 ] [ 0.688994 0.790378 0.148486 ] [ 0.188994 0.790378 0.351514 ] [ 0.126038 0.33526 0.481406 ] [ 0.620931 0.522806 0.056422 ] [ 0.343758 0.860001 0.990332 ] [ 0.37774 0.416789 0.07619 ] [ 0.829349 0.459853 0.970052 ] [ 0.12226 0.916789 0.07619 ] [ 0.87774 0.416789 0.42381 ] [ 0.605742 0.723805 0.47819 ] [ 0.626038 0.16474 0.518594 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "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" 8.18169514 "source-unit" "angstrom" } "b" { "source-value" 12.47873621 "source-unit" "angstrom" } "c" { "source-value" 17.19859664 "source-unit" "angstrom" } }