{ "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" [ [ 0.547233 0.174497 0.358716 ] [ 0.952767 0.674497 0.641284 ] [ 0.047233 0.325503 0.358716 ] [ 0.452767 0.825503 0.641284 ] [ 0.393055 0.64428 0.983436 ] [ 0.106945 0.14428 0.016564 ] [ 0.606945 0.35572 0.016564 ] [ 0.893055 0.85572 0.983436 ] [ 0.933102 0.596364 0.222252 ] [ 0.066898 0.403636 0.777748 ] [ 0.433102 0.903636 0.222252 ] [ 0.566898 0.096364 0.777748 ] [ 0.31571 0.450923 0.879371 ] [ 0.18429 0.950923 0.120629 ] [ 0.68429 0.549077 0.120629 ] [ 0.81571 0.049077 0.879371 ] [ 0.06095 0.679878 0.090225 ] [ 0.43905 0.179878 0.909775 ] [ 0.93905 0.320122 0.909775 ] [ 0.56095 0.820122 0.090225 ] [ 0.404241 0.980995 0.718045 ] [ 0.095759 0.480995 0.281955 ] [ 0.595759 0.019005 0.281955 ] [ 0.904241 0.519005 0.718045 ] [ 0.752059 0.779547 0.728543 ] [ 0.747941 0.279547 0.271457 ] [ 0.247941 0.220453 0.271457 ] [ 0.252059 0.720453 0.728543 ] [ 0.893433 0.673645 0.395834 ] [ 0.106567 0.326355 0.604166 ] [ 0.606567 0.173645 0.604166 ] [ 0.393433 0.826355 0.395834 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "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" 5.5581717991 "source-unit" "angstrom" } "b" { "source-value" 10.64463599 "source-unit" "angstrom" } "c" { "source-value" 7.23479153918 "source-unit" "angstrom" } "beta" { "source-value" 98.1281058086 "source-unit" "degree" } }