{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pca2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.468532 0.983746 0.25052 ] [ 0.531468 0.016254 0.75052 ] [ 0.468532 0.516254 0.75052 ] [ 0.531468 0.483746 0.25052 ] [ 0.031929 0.984189 0.253439 ] [ 0.968071 0.015811 0.753439 ] [ 0.031929 0.515811 0.753439 ] [ 0.968071 0.484189 0.253439 ] [ 0.251381 0.759058 0.97498 ] [ 0.251381 0.740942 0.47498 ] [ 0.748619 0.240942 0.47498 ] [ 0.748619 0.259058 0.97498 ] [ 0.749905 0.905844 0.57229 ] [ 0.250095 0.094156 0.07229 ] [ 0.749905 0.594156 0.07229 ] [ 0.250095 0.405844 0.57229 ] [ 0.750861 0.957069 0.102088 ] [ 0.249139 0.042931 0.602088 ] [ 0.750861 0.542931 0.602088 ] [ 0.249139 0.457069 0.102088 ] [ 0.096343 0.253202 0.420026 ] [ 0.903657 0.746798 0.920026 ] [ 0.096343 0.246798 0.920026 ] [ 0.903657 0.753202 0.420026 ] [ 0.403335 0.252797 0.419253 ] [ 0.596665 0.747203 0.919253 ] [ 0.403335 0.247203 0.919253 ] [ 0.596665 0.752797 0.419253 ] [ 0.496238 0.502874 0.999831 ] [ 0.503762 0.497126 0.499831 ] [ 0.496238 0.997126 0.499831 ] [ 0.503762 0.002874 0.999831 ] [ 0.753113 0.756656 0.247393 ] [ 0.246887 0.243344 0.747393 ] [ 0.753113 0.743344 0.747393 ] [ 0.246887 0.256656 0.247393 ] [ 0.997376 0.002023 0.00065 ] [ 0.002624 0.997977 0.50065 ] [ 0.997376 0.497977 0.50065 ] [ 0.002624 0.502023 0.00065 ] [ 0.749757 0.278483 0.263322 ] [ 0.250243 0.721517 0.763322 ] [ 0.749757 0.221517 0.763322 ] [ 0.250243 0.778483 0.263322 ] [ 0.329864 0.544173 0.026387 ] [ 0.67138 0.615138 0.68598 ] [ 0.32862 0.115138 0.68598 ] [ 0.67138 0.884862 0.18598 ] [ 0.089387 0.464936 0.105012 ] [ 0.910613 0.535064 0.605012 ] [ 0.089387 0.035064 0.605012 ] [ 0.910613 0.964936 0.105012 ] [ 0.838089 0.466744 0.022221 ] [ 0.161911 0.533256 0.522221 ] [ 0.838089 0.033256 0.522221 ] [ 0.161911 0.966744 0.022221 ] [ 0.823712 0.640606 0.174632 ] [ 0.176288 0.359394 0.674632 ] [ 0.823712 0.859394 0.674632 ] [ 0.176288 0.140606 0.174632 ] [ 0.591019 0.548036 0.094149 ] [ 0.481448 0.662852 0.478843 ] [ 0.591019 0.951964 0.594149 ] [ 0.408981 0.048036 0.094149 ] [ 0.32862 0.384862 0.18598 ] [ 0.670136 0.455827 0.526387 ] [ 0.329864 0.955827 0.526387 ] [ 0.670136 0.044173 0.026387 ] [ 0.250383 0.230805 0.988196 ] [ 0.749617 0.769195 0.488196 ] [ 0.250383 0.269195 0.488196 ] [ 0.749617 0.730805 0.988196 ] [ 0.972442 0.332993 0.477443 ] [ 0.027558 0.667007 0.977443 ] [ 0.972442 0.167007 0.977443 ] [ 0.027558 0.832993 0.477443 ] [ 0.46289 0.409486 0.401032 ] [ 0.53711 0.590514 0.901032 ] [ 0.46289 0.090514 0.901032 ] [ 0.53711 0.909486 0.401032 ] [ 0.123895 0.326327 0.313895 ] [ 0.876105 0.673673 0.813895 ] [ 0.123895 0.173673 0.813895 ] [ 0.876105 0.826327 0.313895 ] [ 0.364873 0.178696 0.31542 ] [ 0.635127 0.821304 0.81542 ] [ 0.364873 0.321304 0.81542 ] [ 0.635127 0.678696 0.31542 ] [ 0.057199 0.089488 0.405998 ] [ 0.942801 0.910512 0.905998 ] [ 0.057199 0.410512 0.905998 ] [ 0.942801 0.589488 0.405998 ] [ 0.518552 0.162852 0.478843 ] [ 0.481448 0.837148 0.978843 ] [ 0.518552 0.337148 0.978843 ] [ 0.408981 0.451964 0.594149 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "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" "Cl" "Cl" "Cl" "Cl" "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" 8.62880872 "source-unit" "angstrom" } "b" { "source-value" 8.6430927 "source-unit" "angstrom" } "c" { "source-value" 12.22371966 "source-unit" "angstrom" } }