{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.444087 0.75 ] [ 0.243184 0.359803 0.068713 ] [ 0.743184 0.140197 0.568713 ] [ 0.256816 0.859803 0.431287 ] [ 0 0.555913 0.25 ] [ 0.756816 0.640197 0.931287 ] [ 0.5 0.944087 0.75 ] [ 0.743184 0.859803 0.068713 ] [ 0.243184 0.640197 0.568713 ] [ 0.756816 0.359803 0.431287 ] [ 0.5 0.055913 0.25 ] [ 0.256816 0.140197 0.931287 ] [ 0.169951 0.146557 0.138368 ] [ 0.085974 0.654041 0.699235 ] [ 0.085974 0.345959 0.199235 ] [ 0 0.90883 0.75 ] [ 0.669951 0.353443 0.638368 ] [ 0.330049 0.646557 0.361632 ] [ 0.914026 0.654041 0.800765 ] [ 0.830049 0.853443 0.861632 ] [ 0.914026 0.345959 0.300765 ] [ 0 0.09117 0.25 ] [ 0.669951 0.646557 0.138368 ] [ 0.585974 0.154041 0.699235 ] [ 0.585974 0.845959 0.199235 ] [ 0.5 0.40883 0.75 ] [ 0.169951 0.853443 0.638368 ] [ 0.830049 0.146557 0.361632 ] [ 0.414026 0.154041 0.800765 ] [ 0.330049 0.353443 0.861632 ] [ 0.414026 0.845959 0.300765 ] [ 0.5 0.59117 0.25 ] [ 0.033306 0.830198 0.152541 ] [ 0.383064 0.12581 0.420222 ] [ 0.966694 0.169802 0.847459 ] [ 0.616936 0.87419 0.579778 ] [ 0.033306 0.169802 0.652541 ] [ 0.966694 0.830198 0.347459 ] [ 0.883064 0.37419 0.920222 ] [ 0.295554 0.34391 0.474897 ] [ 0.116936 0.62581 0.079778 ] [ 0.204446 0.84391 0.025103 ] [ 0.704446 0.65609 0.525103 ] [ 0.795554 0.15609 0.974897 ] [ 0.533306 0.330198 0.152541 ] [ 0.883064 0.62581 0.420222 ] [ 0.466694 0.669802 0.847459 ] [ 0.116936 0.37419 0.579778 ] [ 0.533306 0.669802 0.652541 ] [ 0.466694 0.330198 0.347459 ] [ 0.383064 0.87419 0.920222 ] [ 0.795554 0.84391 0.474897 ] [ 0.616936 0.12581 0.079778 ] [ 0.704446 0.34391 0.025103 ] [ 0.204446 0.15609 0.525103 ] [ 0.295554 0.65609 0.974897 ] [ 0.017299 0.131614 0.849466 ] [ 0.894671 0.009921 0.755412 ] [ 0.555751 0.326167 0.534244 ] [ 0.148141 0.997613 0.483683 ] [ 0.920941 0.37839 0.759722 ] [ 0.851859 0.002387 0.516317 ] [ 0.924704 0.422111 0.909124 ] [ 0.920941 0.62161 0.259722 ] [ 0.64913 0.059544 0.582053 ] [ 0.728612 0.04771 0.92448 ] [ 0.444249 0.673833 0.465756 ] [ 0.079059 0.37839 0.740278 ] [ 0.96552 0.274191 0.089183 ] [ 0.270809 0.70349 0.172717 ] [ 0.944249 0.826167 0.965756 ] [ 0.96552 0.725809 0.589183 ] [ 0.017299 0.868386 0.349466 ] [ 0.797409 0.230296 0.78307 ] [ 0.271388 0.95229 0.07552 ] [ 0.771388 0.54771 0.57552 ] [ 0.982701 0.131614 0.650534 ] [ 0.03448 0.725809 0.910817 ] [ 0.872426 0.700898 0.623703 ] [ 0.729191 0.29651 0.827283 ] [ 0.079059 0.62161 0.240278 ] [ 0.202591 0.769704 0.21693 ] [ 0.85087 0.559544 0.917947 ] [ 0.105329 0.990079 0.244588 ] [ 0.872426 0.299102 0.123703 ] [ 0.03448 0.274191 0.410817 ] [ 0.851859 0.997613 0.016317 ] [ 0.894671 0.990079 0.255412 ] [ 0.127574 0.700898 0.876297 ] [ 0.127574 0.299102 0.376297 ] [ 0.075296 0.577889 0.090876 ] [ 0.702591 0.730296 0.71693 ] [ 0.105329 0.009921 0.744588 ] [ 0.055751 0.173833 0.034244 ] [ 0.424704 0.077889 0.409124 ] [ 0.148141 0.002387 0.983683 ] [ 0.575296 0.922111 0.590876 ] [ 0.35087 0.940456 0.417947 ] [ 0.297409 0.269704 0.28307 ] [ 0.229191 0.20349 0.327283 ] [ 0.982701 0.868386 0.150534 ] [ 0.228612 0.45229 0.42448 ] [ 0.14913 0.440456 0.082053 ] [ 0.770809 0.79651 0.672717 ] [ 0.517299 0.631614 0.849466 ] [ 0.394671 0.509921 0.755412 ] [ 0.055751 0.826167 0.534244 ] [ 0.648141 0.497613 0.483683 ] [ 0.420941 0.87839 0.759722 ] [ 0.351859 0.502387 0.516317 ] [ 0.424704 0.922111 0.909124 ] [ 0.420941 0.12161 0.259722 ] [ 0.14913 0.559544 0.582053 ] [ 0.228612 0.54771 0.92448 ] [ 0.944249 0.173833 0.465756 ] [ 0.579059 0.87839 0.740278 ] [ 0.46552 0.774191 0.089183 ] [ 0.770809 0.20349 0.172717 ] [ 0.444249 0.326167 0.965756 ] [ 0.46552 0.225809 0.589183 ] [ 0.517299 0.368386 0.349466 ] [ 0.297409 0.730296 0.78307 ] [ 0.771388 0.45229 0.07552 ] [ 0.271388 0.04771 0.57552 ] [ 0.482701 0.631614 0.650534 ] [ 0.53448 0.225809 0.910817 ] [ 0.372426 0.200898 0.623703 ] [ 0.229191 0.79651 0.827283 ] [ 0.579059 0.12161 0.240278 ] [ 0.702591 0.269704 0.21693 ] [ 0.35087 0.059544 0.917947 ] [ 0.605329 0.490079 0.244588 ] [ 0.372426 0.799102 0.123703 ] [ 0.53448 0.774191 0.410817 ] [ 0.351859 0.497613 0.016317 ] [ 0.394671 0.490079 0.255412 ] [ 0.627574 0.200898 0.876297 ] [ 0.627574 0.799102 0.376297 ] [ 0.575296 0.077889 0.090876 ] [ 0.202591 0.230296 0.71693 ] [ 0.605329 0.509921 0.744588 ] [ 0.555751 0.673833 0.034244 ] [ 0.924704 0.577889 0.409124 ] [ 0.648141 0.502387 0.983683 ] [ 0.075296 0.422111 0.590876 ] [ 0.85087 0.440456 0.417947 ] [ 0.797409 0.769704 0.28307 ] [ 0.729191 0.70349 0.327283 ] [ 0.482701 0.368386 0.150534 ] [ 0.728612 0.95229 0.42448 ] [ 0.64913 0.940456 0.082053 ] [ 0.270809 0.29651 0.672717 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "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" "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" 35.2931667703 "source-unit" "angstrom" } "b" { "source-value" 7.31358298567 "source-unit" "angstrom" } "c" { "source-value" 20.3071100016 "source-unit" "angstrom" } "beta" { "source-value" 153.081202746 "source-unit" "degree" } }