{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.821823 0 0.598986 ] [ 0.321823 0.5 0.598986 ] [ 0.991182 0.09607 0.930928 ] [ 0.990944 0.096473 0.43493 ] [ 0.823464 0 0.098705 ] [ 0.258889 0.346188 0.066762 ] [ 0.261003 0.344989 0.568225 ] [ 0.491322 0.903874 0.933462 ] [ 0.491747 0.906086 0.43352 ] [ 0.491747 0.093914 0.43352 ] [ 0.491322 0.096126 0.933462 ] [ 0.929829 0.24922 0.401126 ] [ 0.929854 0.249438 0.902724 ] [ 0.320965 0 0.096693 ] [ 0.320697 0 0.599203 ] [ 0.761003 0.155011 0.568225 ] [ 0.758889 0.153812 0.066762 ] [ 0.757318 0.344122 0.56649 ] [ 0.757327 0.34571 0.065866 ] [ 0.991182 0.90393 0.930928 ] [ 0.990944 0.903527 0.43493 ] [ 0.429829 0.25078 0.401126 ] [ 0.429854 0.250562 0.902724 ] [ 0.257327 0.15429 0.065866 ] [ 0.257318 0.155878 0.56649 ] [ 0.491182 0.59607 0.930928 ] [ 0.490944 0.596473 0.43493 ] [ 0.323464 0.5 0.098705 ] [ 0.758889 0.846188 0.066762 ] [ 0.761003 0.844989 0.568225 ] [ 0.991322 0.403874 0.933462 ] [ 0.991747 0.406086 0.43352 ] [ 0.991747 0.593914 0.43352 ] [ 0.991322 0.596126 0.933462 ] [ 0.429829 0.74922 0.401126 ] [ 0.429854 0.749438 0.902724 ] [ 0.820965 0.5 0.096693 ] [ 0.820697 0.5 0.599203 ] [ 0.261003 0.655011 0.568225 ] [ 0.258889 0.653812 0.066762 ] [ 0.257318 0.844122 0.56649 ] [ 0.257327 0.84571 0.065866 ] [ 0.491182 0.40393 0.930928 ] [ 0.490944 0.403527 0.43493 ] [ 0.929829 0.75078 0.401126 ] [ 0.929854 0.750562 0.902724 ] [ 0.757327 0.65429 0.065866 ] [ 0.757318 0.655878 0.56649 ] [ 0.93861 0.09217 0.156819 ] [ 0.938064 0.091772 0.656332 ] [ 0.898021 0 0.377322 ] [ 0.897247 0 0.895557 ] [ 0.309085 0.33906 0.84316 ] [ 0.312077 0.339377 0.342404 ] [ 0.670837 0.930897 0.522891 ] [ 0.676365 0.935456 0.025272 ] [ 0.676365 0.064544 0.025272 ] [ 0.670837 0.069103 0.522891 ] [ 0.076636 0.186853 0.475771 ] [ 0.076065 0.186433 0.975769 ] [ 0.075268 0.314916 0.975852 ] [ 0.075785 0.316154 0.474478 ] [ 0.44018 0.091127 0.656526 ] [ 0.440128 0.091413 0.158295 ] [ 0.44018 0.908873 0.656526 ] [ 0.440128 0.908587 0.158295 ] [ 0.391067 0 0.883096 ] [ 0.391682 0 0.383189 ] [ 0.862054 0.251298 0.618508 ] [ 0.859219 0.249714 0.116653 ] [ 0.813368 0.339133 0.343727 ] [ 0.809535 0.339508 0.842637 ] [ 0.809085 0.16094 0.84316 ] [ 0.812077 0.160623 0.342404 ] [ 0.175163 0.934077 0.523489 ] [ 0.175511 0.935367 0.025294 ] [ 0.175163 0.065923 0.523489 ] [ 0.175511 0.064633 0.025294 ] [ 0.575268 0.185084 0.975852 ] [ 0.575785 0.183846 0.474478 ] [ 0.576065 0.313567 0.975769 ] [ 0.576636 0.313147 0.475771 ] [ 0.93861 0.90783 0.156819 ] [ 0.938064 0.908228 0.656332 ] [ 0.362054 0.248702 0.618508 ] [ 0.359219 0.250286 0.116653 ] [ 0.313368 0.160867 0.343727 ] [ 0.309535 0.160492 0.842637 ] [ 0.43861 0.59217 0.156819 ] [ 0.438064 0.591772 0.656332 ] [ 0.398021 0.5 0.377322 ] [ 0.397247 0.5 0.895557 ] [ 0.809085 0.83906 0.84316 ] [ 0.812077 0.839377 0.342404 ] [ 0.170837 0.430897 0.522891 ] [ 0.176365 0.435456 0.025272 ] [ 0.176365 0.564544 0.025272 ] [ 0.170837 0.569103 0.522891 ] [ 0.576636 0.686853 0.475771 ] [ 0.576065 0.686433 0.975769 ] [ 0.575268 0.814916 0.975852 ] [ 0.575785 0.816154 0.474478 ] [ 0.94018 0.591127 0.656526 ] [ 0.940128 0.591413 0.158295 ] [ 0.94018 0.408873 0.656526 ] [ 0.940128 0.408587 0.158295 ] [ 0.891067 0.5 0.883096 ] [ 0.891682 0.5 0.383189 ] [ 0.362054 0.751298 0.618508 ] [ 0.359219 0.749714 0.116653 ] [ 0.313368 0.839133 0.343727 ] [ 0.309535 0.839508 0.842637 ] [ 0.309085 0.66094 0.84316 ] [ 0.312077 0.660623 0.342404 ] [ 0.675163 0.434077 0.523489 ] [ 0.675511 0.435367 0.025294 ] [ 0.675163 0.565923 0.523489 ] [ 0.675511 0.564633 0.025294 ] [ 0.075268 0.685084 0.975852 ] [ 0.075785 0.683846 0.474478 ] [ 0.076065 0.813567 0.975769 ] [ 0.076636 0.813147 0.475771 ] [ 0.43861 0.40783 0.156819 ] [ 0.438064 0.408228 0.656332 ] [ 0.862054 0.748702 0.618508 ] [ 0.859219 0.750286 0.116653 ] [ 0.813368 0.660867 0.343727 ] [ 0.809535 0.660492 0.842637 ] ] } "species" { "source-value" [ "Mg" "Mg" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" "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" 10.60845155 "source-unit" "angstrom" } "b" { "source-value" 20.11467147 "source-unit" "angstrom" } "c" { "source-value" 7.62038496 "source-unit" "angstrom" } "beta" { "source-value" 111.08946137 "source-unit" "degree" } }