{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pccn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.25 0.843637 ] [ 0.75 0.25 0.593891 ] [ 0.75 0.25 0.343637 ] [ 0.25 0.75 0.156363 ] [ 0.75 0.25 0.968689 ] [ 0.75 0.25 0.718704 ] [ 0.25 0.75 0.281296 ] [ 0.25 0.75 0.406109 ] [ 0.25 0.75 0.656363 ] [ 0.25 0.75 0.781296 ] [ 0.75 0.25 0.468689 ] [ 0.25 0.75 0.531311 ] [ 0.25 0.75 0.031311 ] [ 0.25 0.75 0.906109 ] [ 0.75 0.25 0.218704 ] [ 0.75 0.25 0.093891 ] [ 0.134415 0.118959 0.733256 ] [ 0.633224 0.622677 0.55085 ] [ 0.136456 0.38287 0.091449 ] [ 0.617001 0.864037 0.33785 ] [ 0.634415 0.881041 0.766744 ] [ 0.118912 0.135712 0.02048 ] [ 0.873111 0.871166 0.122831 ] [ 0.626889 0.871166 0.622831 ] [ 0.873111 0.628834 0.622831 ] [ 0.623762 0.63131 0.694952 ] [ 0.881088 0.635712 0.47952 ] [ 0.381088 0.135712 0.52048 ] [ 0.373111 0.371166 0.877169 ] [ 0.633224 0.877323 0.05085 ] [ 0.876238 0.63131 0.194952 ] [ 0.118912 0.364288 0.52048 ] [ 0.134415 0.381041 0.233256 ] [ 0.634415 0.618959 0.266744 ] [ 0.382999 0.135963 0.66215 ] [ 0.865585 0.881041 0.266744 ] [ 0.136456 0.11713 0.591449 ] [ 0.866776 0.622677 0.05085 ] [ 0.618912 0.635712 0.97952 ] [ 0.866776 0.877323 0.55085 ] [ 0.863544 0.61713 0.908551 ] [ 0.865585 0.618959 0.766744 ] [ 0.363544 0.11713 0.091449 ] [ 0.876238 0.86869 0.694952 ] [ 0.882999 0.635963 0.33785 ] [ 0.133224 0.122677 0.44915 ] [ 0.382999 0.364037 0.16215 ] [ 0.623762 0.86869 0.194952 ] [ 0.618912 0.864288 0.47952 ] [ 0.365585 0.381041 0.733256 ] [ 0.626889 0.628834 0.122831 ] [ 0.617001 0.635963 0.83785 ] [ 0.881088 0.864288 0.97952 ] [ 0.376238 0.36869 0.305048 ] [ 0.366776 0.122677 0.94915 ] [ 0.117001 0.364037 0.66215 ] [ 0.882999 0.864037 0.83785 ] [ 0.636456 0.88287 0.908551 ] [ 0.373111 0.128834 0.377169 ] [ 0.133224 0.377323 0.94915 ] [ 0.636456 0.61713 0.408551 ] [ 0.366776 0.377323 0.44915 ] [ 0.126889 0.371166 0.377169 ] [ 0.363544 0.38287 0.591449 ] [ 0.117001 0.135963 0.16215 ] [ 0.123762 0.13131 0.305048 ] [ 0.123762 0.36869 0.805048 ] [ 0.365585 0.118959 0.233256 ] [ 0.863544 0.88287 0.408551 ] [ 0.376238 0.13131 0.805048 ] [ 0.126889 0.128834 0.877169 ] [ 0.381088 0.364288 0.02048 ] [ 0.06616 0.077878 0.377373 ] [ 0.577754 0.560291 0.766418 ] [ 0.052081 0.080644 0.662309 ] [ 0.052081 0.419356 0.162309 ] [ 0.93384 0.577878 0.122627 ] [ 0.918028 0.942007 0.050774 ] [ 0.930032 0.926862 0.194526 ] [ 0.56616 0.577878 0.622627 ] [ 0.081972 0.442007 0.449226 ] [ 0.447919 0.419356 0.662309 ] [ 0.077754 0.060291 0.233582 ] [ 0.569968 0.573138 0.194526 ] [ 0.93384 0.922122 0.622627 ] [ 0.582811 0.549172 0.908408 ] [ 0.917189 0.950828 0.908408 ] [ 0.447919 0.080644 0.162309 ] [ 0.582811 0.950828 0.408408 ] [ 0.922246 0.939709 0.766418 ] [ 0.922246 0.560291 0.266418 ] [ 0.552081 0.919356 0.837691 ] [ 0.069968 0.073138 0.805474 ] [ 0.418028 0.442007 0.949226 ] [ 0.947919 0.580644 0.837691 ] [ 0.569968 0.926862 0.694526 ] [ 0.422246 0.439709 0.233582 ] [ 0.449021 0.083174 0.020403 ] [ 0.417189 0.450828 0.091592 ] [ 0.430032 0.073138 0.305474 ] [ 0.43384 0.077878 0.877373 ] [ 0.082811 0.450828 0.591592 ] [ 0.050979 0.416826 0.020403 ] [ 0.43384 0.422122 0.377373 ] [ 0.430032 0.426862 0.805474 ] [ 0.917189 0.549172 0.408408 ] [ 0.552081 0.580644 0.337691 ] [ 0.918028 0.557993 0.550774 ] [ 0.581972 0.557993 0.050774 ] [ 0.930032 0.573138 0.694526 ] [ 0.082811 0.049172 0.091592 ] [ 0.06616 0.422122 0.877373 ] [ 0.577754 0.939709 0.266418 ] [ 0.418028 0.057993 0.449226 ] [ 0.050979 0.083174 0.520403 ] [ 0.949021 0.916826 0.479597 ] [ 0.56616 0.922122 0.122627 ] [ 0.449021 0.416826 0.520403 ] [ 0.069968 0.426862 0.305474 ] [ 0.550979 0.916826 0.979597 ] [ 0.949021 0.583174 0.979597 ] [ 0.947919 0.919356 0.337691 ] [ 0.077754 0.439709 0.733582 ] [ 0.550979 0.583174 0.479597 ] [ 0.081972 0.057993 0.949226 ] [ 0.417189 0.049172 0.591592 ] [ 0.422246 0.060291 0.733582 ] [ 0.581972 0.942007 0.550774 ] ] } "species" { "source-value" [ "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Gd" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.98852794 "source-unit" "angstrom" } "b" { "source-value" 7.00568453 "source-unit" "angstrom" } "c" { "source-value" 27.03721212 "source-unit" "angstrom" } }