{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.369075 0.672787 0.837606 ] [ 0.130925 0.172787 0.662394 ] [ 0.630925 0.327213 0.162394 ] [ 0.869075 0.827213 0.337606 ] [ 0.282964 0.021962 0.187275 ] [ 0.217036 0.521962 0.312725 ] [ 0.782964 0.478038 0.687275 ] [ 0.717036 0.978038 0.812725 ] [ 0.284009 0.530001 0.80976 ] [ 0.715991 0.469999 0.19024 ] [ 0.786311 0.25476 0.074575 ] [ 0.784009 0.969999 0.30976 ] [ 0.286311 0.24524 0.574575 ] [ 0.215991 0.030001 0.69024 ] [ 0.713689 0.75476 0.425425 ] [ 0.213689 0.74524 0.925425 ] [ 0.216062 0.013155 0.996585 ] [ 0.533683 0.637988 0.980282 ] [ 0.169741 0.244254 0.833884 ] [ 0.64994 0.969831 0.621523 ] [ 0.716062 0.486845 0.496585 ] [ 0.466317 0.362012 0.019718 ] [ 0.14994 0.530169 0.121523 ] [ 0.958624 0.346952 0.649077 ] [ 0.110482 0.887734 0.223399 ] [ 0.669741 0.255746 0.333884 ] [ 0.85006 0.469831 0.878477 ] [ 0.830259 0.755746 0.166116 ] [ 0.957604 0.602106 0.66299 ] [ 0.283938 0.513155 0.503415 ] [ 0.389518 0.387734 0.276601 ] [ 0.610482 0.612266 0.723399 ] [ 0.606494 0.355778 0.712671 ] [ 0.35006 0.030169 0.378477 ] [ 0.893506 0.855778 0.787329 ] [ 0.042396 0.397894 0.33701 ] [ 0.783938 0.986845 0.003415 ] [ 0.458624 0.153048 0.149077 ] [ 0.966317 0.137988 0.519718 ] [ 0.542396 0.102106 0.83701 ] [ 0.393506 0.644222 0.287329 ] [ 0.889518 0.112266 0.776601 ] [ 0.541376 0.846952 0.850923 ] [ 0.330259 0.744254 0.666116 ] [ 0.106494 0.144222 0.212671 ] [ 0.033683 0.862012 0.480282 ] [ 0.457604 0.897894 0.16299 ] [ 0.041376 0.653048 0.350923 ] ] } "species" { "source-value" [ "Tc" "Tc" "Tc" "Tc" "Sb" "Sb" "Sb" "Sb" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.55426628591 "source-unit" "angstrom" } "b" { "source-value" 10.73213871 "source-unit" "angstrom" } "c" { "source-value" 9.70802534435 "source-unit" "angstrom" } "beta" { "source-value" 93.0298647863 "source-unit" "degree" } }