{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.906583 0.060336 0.870807 ] [ 0.906227 0.06001 0.371175 ] [ 0.747897 0.061681 0.514651 ] [ 0.124745 0.067192 0.965477 ] [ 0.127753 0.066194 0.464761 ] [ 0.781891 0.099981 0.7254 ] [ 0.780207 0.098121 0.224098 ] [ 0.443903 0.13693 0.664374 ] [ 0.444712 0.136303 0.165505 ] [ 0.445234 0.138205 0.580578 ] [ 0.445386 0.139871 0.081844 ] [ 0.764122 0.211782 0.871776 ] [ 0.763777 0.211973 0.37143 ] [ 0.078966 0.229629 0.624512 ] [ 0.075128 0.22749 0.123834 ] [ 0.419585 0.270548 0.873402 ] [ 0.421125 0.270149 0.374614 ] [ 0.73597 0.288122 0.62143 ] [ 0.738961 0.284779 0.120583 ] [ 0.055163 0.361927 0.831504 ] [ 0.054575 0.361743 0.330715 ] [ 0.055634 0.367357 0.915488 ] [ 0.055815 0.363909 0.414507 ] [ 0.726293 0.39641 0.975643 ] [ 0.7192 0.401003 0.475311 ] [ 0.370555 0.43386 0.21853 ] [ 0.371246 0.434435 0.714814 ] [ 0.752855 0.438053 0.764845 ] [ 0.752774 0.437988 0.264886 ] [ 0.593458 0.440032 0.621258 ] [ 0.598987 0.438951 0.122533 ] [ 0.344714 0.450093 0.025098 ] [ 0.093773 0.56001 0.628825 ] [ 0.093417 0.560336 0.129193 ] [ 0.252103 0.561681 0.485349 ] [ 0.872247 0.566194 0.535239 ] [ 0.875255 0.567192 0.034523 ] [ 0.219793 0.598121 0.775902 ] [ 0.218109 0.599981 0.2746 ] [ 0.555288 0.636303 0.834495 ] [ 0.556097 0.63693 0.335626 ] [ 0.554614 0.639871 0.918156 ] [ 0.554766 0.638205 0.419422 ] [ 0.236223 0.711973 0.62857 ] [ 0.235878 0.711782 0.128224 ] [ 0.924872 0.72749 0.876166 ] [ 0.921034 0.729629 0.375488 ] [ 0.578875 0.770149 0.625386 ] [ 0.580415 0.770548 0.126598 ] [ 0.261039 0.784779 0.879417 ] [ 0.26403 0.788122 0.37857 ] [ 0.945425 0.861743 0.669285 ] [ 0.944837 0.861927 0.168496 ] [ 0.944185 0.863909 0.585493 ] [ 0.944366 0.867357 0.084512 ] [ 0.2808 0.901003 0.524689 ] [ 0.273707 0.89641 0.024357 ] [ 0.629445 0.93386 0.78147 ] [ 0.628754 0.934435 0.285186 ] [ 0.247226 0.937988 0.735114 ] [ 0.247145 0.938053 0.235155 ] [ 0.401013 0.938951 0.877467 ] [ 0.406542 0.940032 0.378742 ] [ 0.655286 0.950093 0.974902 ] [ 0.999881 0.037181 0.700383 ] [ 0.9999 0.036807 0.200466 ] [ 0.984669 0.039126 0.552695 ] [ 0.989344 0.040262 0.052795 ] [ 0.386249 0.056491 0.813987 ] [ 0.386939 0.055191 0.314527 ] [ 0.379433 0.063719 0.938439 ] [ 0.374041 0.066441 0.438255 ] [ 0.71246 0.091828 0.624296 ] [ 0.710822 0.091247 0.125008 ] [ 0.099011 0.08914 0.868386 ] [ 0.099073 0.08991 0.3685 ] [ 0.264972 0.160398 0.551262 ] [ 0.266448 0.165251 0.051063 ] [ 0.271303 0.174607 0.698945 ] [ 0.271211 0.174586 0.199105 ] [ 0.640616 0.195632 0.934035 ] [ 0.640112 0.198622 0.433588 ] [ 0.638968 0.197367 0.310997 ] [ 0.639647 0.196931 0.811055 ] [ 0.945382 0.240474 0.956744 ] [ 0.944927 0.240288 0.456863 ] [ 0.941674 0.243675 0.788351 ] [ 0.941625 0.243484 0.288152 ] [ 0.558302 0.256735 0.538138 ] [ 0.551192 0.261252 0.037762 ] [ 0.555283 0.25977 0.706941 ] [ 0.55548 0.260726 0.207496 ] [ 0.860476 0.302833 0.560967 ] [ 0.862961 0.307218 0.061061 ] [ 0.860135 0.301325 0.683686 ] [ 0.859935 0.301668 0.183807 ] [ 0.229751 0.319728 0.947565 ] [ 0.228822 0.325252 0.448963 ] [ 0.234976 0.339607 0.801277 ] [ 0.234956 0.339112 0.301452 ] [ 0.400757 0.410019 0.618373 ] [ 0.403016 0.407603 0.121791 ] [ 0.786687 0.407708 0.874407 ] [ 0.787536 0.408295 0.374265 ] [ 0.125903 0.433105 0.688176 ] [ 0.126519 0.434082 0.188565 ] [ 0.112941 0.445009 0.564486 ] [ 0.114169 0.442722 0.065078 ] [ 0.51517 0.460127 0.80262 ] [ 0.515699 0.460857 0.302986 ] [ 0.507343 0.459134 0.946474 ] [ 0.499975 0.462899 0.450339 ] [ 0.000119 0.537181 0.299617 ] [ 0.0001 0.536807 0.799534 ] [ 0.015331 0.539126 0.447305 ] [ 0.010656 0.540262 0.947205 ] [ 0.613751 0.556491 0.186013 ] [ 0.613061 0.555191 0.685473 ] [ 0.625959 0.566441 0.561745 ] [ 0.620567 0.563719 0.061561 ] [ 0.289178 0.591247 0.874992 ] [ 0.28754 0.591828 0.375704 ] [ 0.900927 0.58991 0.6315 ] [ 0.900989 0.58914 0.131614 ] [ 0.735028 0.660398 0.448738 ] [ 0.733552 0.665251 0.948937 ] [ 0.728789 0.674586 0.800895 ] [ 0.728697 0.674607 0.301055 ] [ 0.359888 0.698622 0.566412 ] [ 0.359384 0.695632 0.065965 ] [ 0.361032 0.697367 0.689003 ] [ 0.360353 0.696931 0.188945 ] [ 0.055073 0.740288 0.543137 ] [ 0.054618 0.740474 0.043256 ] [ 0.058375 0.743484 0.711848 ] [ 0.058326 0.743675 0.211649 ] [ 0.441698 0.756735 0.461862 ] [ 0.448808 0.761252 0.962238 ] [ 0.44452 0.760726 0.792504 ] [ 0.444717 0.75977 0.293059 ] [ 0.137039 0.807218 0.938939 ] [ 0.139524 0.802833 0.439033 ] [ 0.140065 0.801668 0.816193 ] [ 0.139865 0.801325 0.316314 ] [ 0.771178 0.825252 0.551037 ] [ 0.770249 0.819728 0.052435 ] [ 0.765044 0.839112 0.698548 ] [ 0.765024 0.839607 0.198723 ] [ 0.596984 0.907603 0.878209 ] [ 0.599243 0.910019 0.381627 ] [ 0.212464 0.908295 0.625735 ] [ 0.213313 0.907708 0.125593 ] [ 0.873481 0.934082 0.811435 ] [ 0.874097 0.933105 0.311824 ] [ 0.885831 0.942722 0.934922 ] [ 0.887059 0.945009 0.435514 ] [ 0.484301 0.960857 0.697014 ] [ 0.48483 0.960127 0.19738 ] [ 0.500025 0.962899 0.549661 ] [ 0.492657 0.959134 0.053526 ] ] } "species" { "source-value" [ "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.34453364 "source-unit" "angstrom" } "b" { "source-value" 13.22947982 "source-unit" "angstrom" } "c" { "source-value" 33.05137009 "source-unit" "angstrom" } "beta" { "source-value" 90.11640064 "source-unit" "degree" } }