{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbn2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.170223 0.126565 0.580667 ] [ 0.829777 0.873435 0.080667 ] [ 0.329777 0.626565 0.580667 ] [ 0.670223 0.373435 0.080667 ] [ 0.824856 0.866091 0.41842 ] [ 0.175144 0.133909 0.91842 ] [ 0.675144 0.366091 0.41842 ] [ 0.324856 0.633909 0.91842 ] [ 0.433773 0.300026 0.81726 ] [ 0.566227 0.699974 0.31726 ] [ 0.066227 0.800026 0.81726 ] [ 0.933773 0.199974 0.31726 ] [ 0.639917 0.310276 0.77801 ] [ 0.360083 0.689724 0.27801 ] [ 0.860083 0.810276 0.77801 ] [ 0.139917 0.189724 0.27801 ] [ 0.60157 0.217787 0.849094 ] [ 0.39843 0.782213 0.349094 ] [ 0.89843 0.717787 0.849094 ] [ 0.10157 0.282213 0.349094 ] [ 0.507348 0.327086 0.900259 ] [ 0.492652 0.672914 0.400259 ] [ 0.992652 0.827086 0.900259 ] [ 0.007348 0.172914 0.400259 ] [ 0.54283 0.417666 0.828518 ] [ 0.45717 0.582334 0.328518 ] [ 0.95717 0.917666 0.828518 ] [ 0.04283 0.082334 0.328518 ] [ 0.830599 0.264129 0.830086 ] [ 0.169401 0.735871 0.330086 ] [ 0.669401 0.764129 0.830086 ] [ 0.330599 0.235871 0.330086 ] [ 0.736745 0.278612 0.917236 ] [ 0.263255 0.721388 0.417236 ] [ 0.763255 0.778612 0.917236 ] [ 0.236745 0.221388 0.417236 ] [ 0.69579 0.419403 0.902972 ] [ 0.30421 0.580597 0.402972 ] [ 0.80421 0.919403 0.902972 ] [ 0.19579 0.080597 0.402972 ] [ 0.787316 0.402957 0.815108 ] [ 0.212684 0.597043 0.315108 ] [ 0.712684 0.902957 0.815108 ] [ 0.287316 0.097043 0.315108 ] [ 0.903476 0.360555 0.88616 ] [ 0.096524 0.639445 0.38616 ] [ 0.596524 0.860555 0.88616 ] [ 0.403476 0.139445 0.38616 ] [ 0.603241 0.398571 0.60987 ] [ 0.396759 0.601429 0.10987 ] [ 0.896759 0.898571 0.60987 ] [ 0.103241 0.101429 0.10987 ] [ 0.675724 0.495595 0.665422 ] [ 0.324276 0.504405 0.165422 ] [ 0.824276 0.995595 0.665422 ] [ 0.175724 0.004405 0.165422 ] [ 0.770195 0.479844 0.578195 ] [ 0.229805 0.520156 0.078195 ] [ 0.729805 0.979844 0.578195 ] [ 0.270195 0.020156 0.078195 ] [ 0.810901 0.339387 0.593547 ] [ 0.189099 0.660613 0.093547 ] [ 0.689099 0.839387 0.593547 ] [ 0.310901 0.160613 0.093547 ] [ 0.719177 0.356958 0.681173 ] [ 0.280823 0.643042 0.181173 ] [ 0.780823 0.856958 0.681173 ] [ 0.219177 0.143042 0.181173 ] [ 0.904653 0.541709 0.646124 ] [ 0.095347 0.458291 0.146124 ] [ 0.595347 0.041709 0.646124 ] [ 0.404653 0.958291 0.146124 ] [ 0.999536 0.431788 0.595518 ] [ 0.000464 0.568212 0.095518 ] [ 0.500464 0.931788 0.595518 ] [ 0.499536 0.068212 0.095518 ] [ 0.963682 0.34225 0.667957 ] [ 0.036318 0.65775 0.167957 ] [ 0.536318 0.84225 0.667957 ] [ 0.463682 0.15775 0.167957 ] [ 0.866341 0.450063 0.71785 ] [ 0.133659 0.549937 0.21785 ] [ 0.633659 0.950063 0.71785 ] [ 0.366341 0.049937 0.21785 ] [ 0.072426 0.460056 0.678481 ] [ 0.927574 0.539944 0.178481 ] [ 0.427574 0.960056 0.678481 ] [ 0.572426 0.039944 0.178481 ] [ 0.616768 0.284953 0.711724 ] [ 0.383232 0.715047 0.211724 ] [ 0.883232 0.784953 0.711724 ] [ 0.116768 0.215047 0.211724 ] [ 0.888517 0.475433 0.784261 ] [ 0.111483 0.524567 0.284261 ] [ 0.611483 0.975433 0.784261 ] [ 0.388517 0.024567 0.284261 ] [ 0.285692 0.281102 0.794044 ] [ 0.714308 0.718898 0.294044 ] [ 0.214308 0.781102 0.794044 ] [ 0.785692 0.218898 0.294044 ] [ 0.576035 0.124725 0.850877 ] [ 0.423965 0.875275 0.350877 ] [ 0.923965 0.624725 0.850877 ] [ 0.076035 0.375275 0.350877 ] [ 0.396877 0.329171 0.947096 ] [ 0.603123 0.670829 0.447096 ] [ 0.103123 0.829171 0.947096 ] [ 0.896877 0.170829 0.447096 ] [ 0.471077 0.497473 0.809807 ] [ 0.528923 0.502527 0.309807 ] [ 0.028923 0.997473 0.809807 ] [ 0.971077 0.002527 0.309807 ] [ 0.935933 0.204044 0.80356 ] [ 0.064067 0.795956 0.30356 ] [ 0.564067 0.704044 0.80356 ] [ 0.435933 0.295956 0.30356 ] [ 0.766256 0.228121 0.969493 ] [ 0.233744 0.771879 0.469493 ] [ 0.733744 0.728121 0.969493 ] [ 0.266256 0.271879 0.469493 ] [ 0.69046 0.493763 0.941869 ] [ 0.30954 0.506237 0.441869 ] [ 0.80954 0.993763 0.941869 ] [ 0.19046 0.006237 0.441869 ] [ 0.053238 0.380499 0.907575 ] [ 0.946762 0.619501 0.407575 ] [ 0.446762 0.880499 0.907575 ] [ 0.553238 0.119501 0.407575 ] [ 0.453275 0.377893 0.588705 ] [ 0.546725 0.622107 0.088705 ] [ 0.046725 0.877893 0.588705 ] [ 0.953275 0.122107 0.088705 ] [ 0.570631 0.555876 0.691907 ] [ 0.429369 0.444124 0.191907 ] [ 0.929369 0.055876 0.691907 ] [ 0.070631 0.944124 0.191907 ] [ 0.742094 0.529285 0.525445 ] [ 0.257906 0.470715 0.025445 ] [ 0.757906 0.029285 0.525445 ] [ 0.242094 0.970715 0.025445 ] [ 0.816086 0.264321 0.555366 ] [ 0.183914 0.735679 0.055366 ] [ 0.683914 0.764321 0.555366 ] [ 0.316086 0.235679 0.055366 ] [ 0.929525 0.634863 0.643782 ] [ 0.070475 0.365137 0.143782 ] [ 0.570475 0.134863 0.643782 ] [ 0.429525 0.865137 0.143782 ] [ 0.108892 0.429333 0.548404 ] [ 0.891108 0.570667 0.048404 ] [ 0.391108 0.929333 0.548404 ] [ 0.608892 0.070667 0.048404 ] [ 0.035729 0.263007 0.687496 ] [ 0.964271 0.736993 0.187496 ] [ 0.464271 0.763007 0.687496 ] [ 0.535729 0.236993 0.187496 ] [ 0.220464 0.479323 0.70166 ] [ 0.779536 0.520677 0.20166 ] [ 0.279536 0.979323 0.70166 ] [ 0.720464 0.020677 0.20166 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "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" "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" "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" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.30088936 "source-unit" "angstrom" } "b" { "source-value" 12.71810641 "source-unit" "angstrom" } "c" { "source-value" 19.06721549 "source-unit" "angstrom" } }