{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2cm" } "basis-atom-coordinates" { "source-value" [ [ 0.931124 0.243279 0.613279 ] [ 0.931124 0.756721 0.386721 ] [ 0.931124 0.756721 0.113279 ] [ 0.930753 0.083189 0.75 ] [ 0.930753 0.916811 0.25 ] [ 0.931124 0.243279 0.886721 ] [ 0.431124 0.743279 0.613279 ] [ 0.431124 0.256721 0.386721 ] [ 0.431124 0.256721 0.113279 ] [ 0.430753 0.583189 0.75 ] [ 0.430753 0.416811 0.25 ] [ 0.431124 0.743279 0.886721 ] [ 0.355806 0.888055 0.75 ] [ 0.355806 0.111945 0.25 ] [ 0.855806 0.388055 0.75 ] [ 0.855806 0.611945 0.25 ] [ 0.502049 0.889071 0.468799 ] [ 0.502049 0.110929 0.968799 ] [ 0.502049 0.889071 0.031201 ] [ 0.502049 0.110929 0.531201 ] [ 0.00857 0 0.5 ] [ 0.00857 0 0 ] [ 0.002049 0.389071 0.468799 ] [ 0.002049 0.610929 0.968799 ] [ 0.002049 0.389071 0.031201 ] [ 0.002049 0.610929 0.531201 ] [ 0.50857 0.5 0.5 ] [ 0.50857 0.5 0 ] [ 0.962571 0.152245 0.057788 ] [ 0.962571 0.847755 0.557788 ] [ 0.442184 0.000746 0.641197 ] [ 0.903686 0.810714 0.75 ] [ 0.962571 0.152245 0.442212 ] [ 0.903686 0.189286 0.25 ] [ 0.442184 0.999254 0.358803 ] [ 0.442184 0.000746 0.858803 ] [ 0.962571 0.847755 0.942212 ] [ 0.462729 0.181531 0.75 ] [ 0.442184 0.999254 0.141197 ] [ 0.462729 0.818469 0.25 ] [ 0.462571 0.652245 0.057788 ] [ 0.462571 0.347755 0.557788 ] [ 0.942184 0.500746 0.641197 ] [ 0.403686 0.310714 0.75 ] [ 0.462571 0.652245 0.442212 ] [ 0.403686 0.689286 0.25 ] [ 0.942184 0.499254 0.358803 ] [ 0.942184 0.500746 0.858803 ] [ 0.462571 0.347755 0.942212 ] [ 0.962729 0.681531 0.75 ] [ 0.942184 0.499254 0.141197 ] [ 0.962729 0.318469 0.25 ] [ 0.880981 0.090343 0.468323 ] [ 0.69622 0.026869 0.889668 ] [ 0.031468 0.842952 0.66581 ] [ 0.731716 0.1898 0.032837 ] [ 0.620513 0.80974 0.75 ] [ 0.880981 0.909657 0.531677 ] [ 0.241815 0.048534 0.879764 ] [ 0.534457 0.750535 0.25 ] [ 0.356596 0.947071 0.914352 ] [ 0.176135 0.177195 0.75 ] [ 0.241815 0.951466 0.379764 ] [ 0.731716 0.8102 0.967163 ] [ 0.602001 0.156873 0.662753 ] [ 0.195545 0.82583 0.995881 ] [ 0.031468 0.157048 0.16581 ] [ 0.356596 0.052929 0.414352 ] [ 0.356596 0.052929 0.085648 ] [ 0.69622 0.973131 0.110332 ] [ 0.176135 0.822805 0.25 ] [ 0.620513 0.19026 0.25 ] [ 0.241815 0.048534 0.620236 ] [ 0.031468 0.842952 0.83419 ] [ 0.69622 0.973131 0.389668 ] [ 0.602001 0.843127 0.162753 ] [ 0.880981 0.090343 0.031677 ] [ 0.447013 0.984858 0.75 ] [ 0.731716 0.1898 0.467163 ] [ 0.534457 0.249465 0.75 ] [ 0.195545 0.82583 0.504119 ] [ 0.602001 0.156873 0.837247 ] [ 0.731716 0.8102 0.532837 ] [ 0.195545 0.17417 0.004119 ] [ 0.69622 0.026869 0.610332 ] [ 0.356596 0.947071 0.585648 ] [ 0.031468 0.157048 0.33419 ] [ 0.241815 0.951466 0.120236 ] [ 0.880981 0.909657 0.968323 ] [ 0.602001 0.843127 0.337247 ] [ 0.447013 0.015142 0.25 ] [ 0.195545 0.17417 0.495881 ] [ 0.380981 0.590343 0.468323 ] [ 0.19622 0.526869 0.889668 ] [ 0.531468 0.342952 0.66581 ] [ 0.231716 0.6898 0.032837 ] [ 0.120513 0.30974 0.75 ] [ 0.380981 0.409657 0.531677 ] [ 0.741815 0.548534 0.879764 ] [ 0.034457 0.250535 0.25 ] [ 0.856596 0.447071 0.914352 ] [ 0.676135 0.677195 0.75 ] [ 0.741815 0.451466 0.379764 ] [ 0.231716 0.3102 0.967163 ] [ 0.102001 0.656873 0.662753 ] [ 0.695545 0.32583 0.995881 ] [ 0.531468 0.657048 0.16581 ] [ 0.856596 0.552929 0.414352 ] [ 0.856596 0.552929 0.085648 ] [ 0.19622 0.473131 0.110332 ] [ 0.676135 0.322805 0.25 ] [ 0.120513 0.69026 0.25 ] [ 0.741815 0.548534 0.620236 ] [ 0.531468 0.342952 0.83419 ] [ 0.19622 0.473131 0.389668 ] [ 0.102001 0.343127 0.162753 ] [ 0.380981 0.590343 0.031677 ] [ 0.947013 0.484858 0.75 ] [ 0.231716 0.6898 0.467163 ] [ 0.034457 0.749465 0.75 ] [ 0.695545 0.32583 0.504119 ] [ 0.102001 0.656873 0.837247 ] [ 0.231716 0.3102 0.532837 ] [ 0.695545 0.67417 0.004119 ] [ 0.19622 0.526869 0.610332 ] [ 0.856596 0.447071 0.585648 ] [ 0.531468 0.657048 0.33419 ] [ 0.741815 0.451466 0.120236 ] [ 0.380981 0.409657 0.968323 ] [ 0.102001 0.343127 0.337247 ] [ 0.947013 0.515142 0.25 ] [ 0.695545 0.67417 0.495881 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Na" "Na" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 5.65357932 "source-unit" "angstrom" } "b" { "source-value" 24.45242014 "source-unit" "angstrom" } "c" { "source-value" 15.00677366 "source-unit" "angstrom" } }