{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.095282 0.649965 0.074018 ] [ 0.852369 0.961245 0.150027 ] [ 0.147515 0.961453 0.350005 ] [ 0.906049 0.64937 0.425181 ] [ 0.095282 0.350035 0.574018 ] [ 0.852369 0.038755 0.650027 ] [ 0.147515 0.038547 0.850005 ] [ 0.906049 0.35063 0.925181 ] [ 0.595282 0.149965 0.074018 ] [ 0.352369 0.461245 0.150027 ] [ 0.647515 0.461453 0.350005 ] [ 0.406049 0.14937 0.425181 ] [ 0.595282 0.850035 0.574018 ] [ 0.352369 0.538755 0.650027 ] [ 0.647515 0.538547 0.850005 ] [ 0.406049 0.85063 0.925181 ] [ 0.790266 0.80836 0.059648 ] [ 0.734735 0.072823 0.115489 ] [ 0.965423 0.284907 0.140082 ] [ 0.999997 0.975269 0.249854 ] [ 0.000308 0.653945 0.249354 ] [ 0.047896 0.286423 0.350635 ] [ 0.265619 0.07366 0.385195 ] [ 0.208462 0.8087 0.441598 ] [ 0.790266 0.19164 0.559648 ] [ 0.734735 0.927177 0.615489 ] [ 0.965423 0.715093 0.640082 ] [ 0.000308 0.346055 0.749354 ] [ 0.999997 0.024731 0.749854 ] [ 0.047896 0.713577 0.850635 ] [ 0.265619 0.92634 0.885195 ] [ 0.208462 0.1913 0.941598 ] [ 0.290266 0.30836 0.059648 ] [ 0.234735 0.572823 0.115489 ] [ 0.465423 0.784907 0.140082 ] [ 0.499997 0.475269 0.249854 ] [ 0.500308 0.153945 0.249354 ] [ 0.547896 0.786423 0.350635 ] [ 0.765619 0.57366 0.385195 ] [ 0.708462 0.3087 0.441598 ] [ 0.290266 0.69164 0.559648 ] [ 0.234735 0.427177 0.615489 ] [ 0.465423 0.215093 0.640082 ] [ 0.500308 0.846055 0.749354 ] [ 0.499997 0.524731 0.749854 ] [ 0.547896 0.213577 0.850635 ] [ 0.765619 0.42634 0.885195 ] [ 0.708462 0.6913 0.941598 ] [ 0.786905 0.028199 0.004826 ] [ 0.93706 0.223773 0.010198 ] [ 0.872172 0.859013 0.02034 ] [ 0.949804 0.03526 0.127147 ] [ 0.712254 0.185294 0.092109 ] [ 0.290183 0.18766 0.066344 ] [ 0.641618 0.026039 0.111543 ] [ 0.990926 0.593787 0.112287 ] [ 0.937378 0.392781 0.110723 ] [ 0.770546 0.860683 0.190436 ] [ 0.074951 0.91306 0.200326 ] [ 0.06875 0.26114 0.196907 ] [ 0.793853 0.046427 0.252994 ] [ 0.085207 0.71513 0.237634 ] [ 0.914078 0.712888 0.259576 ] [ 0.206201 0.047251 0.247764 ] [ 0.939906 0.255629 0.309216 ] [ 0.925067 0.912785 0.29914 ] [ 0.227612 0.860395 0.309695 ] [ 0.892517 0.334833 0.368906 ] [ 0.065225 0.394831 0.388981 ] [ 0.010968 0.595472 0.388569 ] [ 0.358353 0.026146 0.388412 ] [ 0.707008 0.18799 0.437283 ] [ 0.288836 0.186135 0.408495 ] [ 0.049864 0.035062 0.372921 ] [ 0.786905 0.971801 0.504826 ] [ 0.126592 0.85975 0.480077 ] [ 0.07617 0.223747 0.479301 ] [ 0.93706 0.776227 0.510198 ] [ 0.872172 0.140987 0.52034 ] [ 0.213477 0.02816 0.495361 ] [ 0.949804 0.96474 0.627147 ] [ 0.712254 0.814706 0.592109 ] [ 0.290183 0.81234 0.566344 ] [ 0.641618 0.973961 0.611543 ] [ 0.990926 0.406213 0.612287 ] [ 0.937378 0.607219 0.610723 ] [ 0.770546 0.139317 0.690436 ] [ 0.074951 0.08694 0.700326 ] [ 0.06875 0.73886 0.696907 ] [ 0.793853 0.953573 0.752994 ] [ 0.085207 0.28487 0.737634 ] [ 0.914078 0.287112 0.759576 ] [ 0.206201 0.952749 0.747764 ] [ 0.939906 0.744371 0.809216 ] [ 0.925067 0.087215 0.79914 ] [ 0.227612 0.139605 0.809695 ] [ 0.892517 0.665167 0.868906 ] [ 0.065225 0.605169 0.888981 ] [ 0.010968 0.404528 0.888569 ] [ 0.358353 0.973854 0.888412 ] [ 0.707008 0.81201 0.937283 ] [ 0.288836 0.813865 0.908495 ] [ 0.049864 0.964938 0.872921 ] [ 0.126592 0.14025 0.980077 ] [ 0.07617 0.776253 0.979301 ] [ 0.213477 0.97184 0.995361 ] [ 0.286905 0.528199 0.004826 ] [ 0.43706 0.723773 0.010198 ] [ 0.372172 0.359013 0.02034 ] [ 0.449804 0.53526 0.127147 ] [ 0.212254 0.685294 0.092109 ] [ 0.790183 0.68766 0.066344 ] [ 0.141618 0.526039 0.111543 ] [ 0.490926 0.093787 0.112287 ] [ 0.437378 0.892781 0.110723 ] [ 0.270546 0.360683 0.190436 ] [ 0.574951 0.41306 0.200326 ] [ 0.56875 0.76114 0.196907 ] [ 0.293853 0.546427 0.252994 ] [ 0.585207 0.21513 0.237634 ] [ 0.414078 0.212888 0.259576 ] [ 0.706201 0.547251 0.247764 ] [ 0.439906 0.755629 0.309216 ] [ 0.425067 0.412785 0.29914 ] [ 0.727612 0.360395 0.309695 ] [ 0.392517 0.834833 0.368906 ] [ 0.565225 0.894831 0.388981 ] [ 0.510968 0.095472 0.388569 ] [ 0.858353 0.526146 0.388412 ] [ 0.207008 0.68799 0.437283 ] [ 0.788836 0.686135 0.408495 ] [ 0.549864 0.535062 0.372921 ] [ 0.286905 0.471801 0.504826 ] [ 0.626592 0.35975 0.480077 ] [ 0.57617 0.723747 0.479301 ] [ 0.43706 0.276227 0.510198 ] [ 0.372172 0.640987 0.52034 ] [ 0.713477 0.52816 0.495361 ] [ 0.449804 0.46474 0.627147 ] [ 0.212254 0.314706 0.592109 ] [ 0.790183 0.31234 0.566344 ] [ 0.141618 0.473961 0.611543 ] [ 0.490926 0.906213 0.612287 ] [ 0.437378 0.107219 0.610723 ] [ 0.270546 0.639317 0.690436 ] [ 0.574951 0.58694 0.700326 ] [ 0.56875 0.23886 0.696907 ] [ 0.293853 0.453573 0.752994 ] [ 0.585207 0.78487 0.737634 ] [ 0.414078 0.787112 0.759576 ] [ 0.706201 0.452749 0.747764 ] [ 0.439906 0.244371 0.809216 ] [ 0.425067 0.587215 0.79914 ] [ 0.727612 0.639605 0.809695 ] [ 0.392517 0.165167 0.868906 ] [ 0.565225 0.105169 0.888981 ] [ 0.510968 0.904528 0.888569 ] [ 0.858353 0.473854 0.888412 ] [ 0.207008 0.31201 0.937283 ] [ 0.788836 0.313865 0.908495 ] [ 0.549864 0.464938 0.872921 ] [ 0.626592 0.64025 0.980077 ] [ 0.57617 0.276253 0.979301 ] [ 0.713477 0.47184 0.995361 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 20.3033892 "source-unit" "angstrom" } "b" { "source-value" 17.65350432 "source-unit" "angstrom" } "c" { "source-value" 12.89469601 "source-unit" "angstrom" } "beta" { "source-value" 98.01668959 "source-unit" "degree" } }