{ "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" [ [ 0.728589 0.936949 0.032998 ] [ 0.110614 0.819716 0.845201 ] [ 0.889386 0.180284 0.154799 ] [ 0.389386 0.319716 0.654799 ] [ 0.228589 0.563051 0.532998 ] [ 0.271411 0.063051 0.967002 ] [ 0.610614 0.680284 0.345201 ] [ 0.771411 0.436949 0.467002 ] [ 0.488601 0.031163 0.839054 ] [ 0.332206 0.416113 0.283347 ] [ 0.078158 0.507065 0.138478 ] [ 0.393115 0.435466 0.819888 ] [ 0.182662 0.265977 0.290771 ] [ 0.682662 0.234023 0.790771 ] [ 0.600726 0.935658 0.537746 ] [ 0.976073 0.206312 0.889221 ] [ 0.609522 0.604318 0.089714 ] [ 0.988601 0.468837 0.339054 ] [ 0.421842 0.007065 0.361522 ] [ 0.011399 0.531163 0.660946 ] [ 0.298646 0.323587 0.418532 ] [ 0.817338 0.734023 0.709229 ] [ 0.949927 0.67073 0.371232 ] [ 0.36536 0.208559 0.256364 ] [ 0.167794 0.916113 0.216653 ] [ 0.201354 0.823587 0.081468 ] [ 0.921842 0.492935 0.861522 ] [ 0.317338 0.765977 0.209229 ] [ 0.832206 0.083887 0.783347 ] [ 0.449927 0.82927 0.871232 ] [ 0.270062 0.179219 0.789506 ] [ 0.701354 0.676413 0.581468 ] [ 0.578158 0.992935 0.638478 ] [ 0.729938 0.820781 0.210494 ] [ 0.899274 0.435658 0.962254 ] [ 0.760179 0.903107 0.382942 ] [ 0.485732 0.850339 0.028394 ] [ 0.606885 0.564534 0.180112 ] [ 0.075928 0.140814 0.064951 ] [ 0.798646 0.176413 0.918532 ] [ 0.511399 0.968837 0.160946 ] [ 0.608895 0.108481 0.226799 ] [ 0.106885 0.935466 0.680112 ] [ 0.739821 0.403107 0.117058 ] [ 0.86536 0.291441 0.756364 ] [ 0.109522 0.895682 0.589714 ] [ 0.100726 0.564342 0.037746 ] [ 0.424072 0.640814 0.435049 ] [ 0.023927 0.793688 0.110779 ] [ 0.266806 0.540166 0.10372 ] [ 0.514268 0.149661 0.971606 ] [ 0.523927 0.706312 0.610779 ] [ 0.575928 0.359186 0.564951 ] [ 0.014268 0.350339 0.471606 ] [ 0.108895 0.391519 0.726799 ] [ 0.050073 0.32927 0.628768 ] [ 0.63464 0.791441 0.743636 ] [ 0.13464 0.708559 0.243636 ] [ 0.233194 0.040166 0.39628 ] [ 0.985732 0.649661 0.528394 ] [ 0.733194 0.459834 0.89628 ] [ 0.667794 0.583887 0.716653 ] [ 0.766806 0.959834 0.60372 ] [ 0.550073 0.17073 0.128768 ] [ 0.239821 0.096893 0.617058 ] [ 0.891105 0.608481 0.273201 ] [ 0.391105 0.891519 0.773201 ] [ 0.893115 0.064534 0.319888 ] [ 0.229938 0.679219 0.710494 ] [ 0.260179 0.596893 0.882942 ] [ 0.890478 0.104318 0.410286 ] [ 0.399274 0.064342 0.462254 ] [ 0.476073 0.293688 0.389221 ] [ 0.924072 0.859186 0.935049 ] [ 0.770062 0.320781 0.289506 ] [ 0.390478 0.395682 0.910286 ] [ 0.595289 0.068489 0.164904 ] [ 0.806662 0.211232 0.796678 ] [ 0.250415 0.489392 0.63692 ] [ 0.249585 0.989392 0.86308 ] [ 0.904711 0.568489 0.335096 ] [ 0.193338 0.788768 0.203322 ] [ 0.353602 0.079065 0.401232 ] [ 0.646398 0.920935 0.598768 ] [ 0.750415 0.010608 0.13692 ] [ 0.146398 0.579065 0.098768 ] [ 0.306662 0.288768 0.296678 ] [ 0.853602 0.420935 0.901232 ] [ 0.693338 0.711232 0.703322 ] [ 0.095289 0.431511 0.664904 ] [ 0.749585 0.510608 0.36308 ] [ 0.404711 0.931511 0.835096 ] [ 0.363418 0.254415 0.379446 ] [ 0.863418 0.245585 0.879446 ] [ 0.136582 0.754415 0.120554 ] [ 0.636582 0.745585 0.620554 ] [ 0.676655 0.076288 0.977595 ] [ 0.314295 0.622292 0.683446 ] [ 0.095232 0.697851 0.534926 ] [ 0.124129 0.149984 0.986462 ] [ 0.164745 0.669313 0.896578 ] [ 0.108996 0.988312 0.627121 ] [ 0.624129 0.350016 0.486462 ] [ 0.185705 0.122292 0.816554 ] [ 0.400765 0.289035 0.743219 ] [ 0.049214 0.129551 0.125681 ] [ 0.685705 0.377708 0.316554 ] [ 0.335255 0.169313 0.603422 ] [ 0.875871 0.850016 0.013538 ] [ 0.404768 0.197851 0.965074 ] [ 0.950786 0.870449 0.874319 ] [ 0.450786 0.629551 0.374319 ] [ 0.595232 0.802149 0.034926 ] [ 0.323345 0.923712 0.022405 ] [ 0.176655 0.423712 0.477595 ] [ 0.891004 0.011688 0.372879 ] [ 0.814295 0.877708 0.183446 ] [ 0.391004 0.488312 0.872879 ] [ 0.599235 0.710965 0.256781 ] [ 0.099235 0.789035 0.756781 ] [ 0.823345 0.576288 0.522405 ] [ 0.664745 0.830687 0.396578 ] [ 0.900765 0.210965 0.243219 ] [ 0.375871 0.649984 0.513538 ] [ 0.608996 0.511688 0.127121 ] [ 0.835255 0.330687 0.103422 ] [ 0.904768 0.302149 0.465074 ] [ 0.549214 0.370449 0.625681 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "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" 8.7204241424 "source-unit" "angstrom" } "b" { "source-value" 8.19781769 "source-unit" "angstrom" } "c" { "source-value" 16.9253709687 "source-unit" "angstrom" } "beta" { "source-value" 93.1089375278 "source-unit" "degree" } }