{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnmm" } "basis-atom-coordinates" { "source-value" [ [ 0.514461 0.75 0.573171 ] [ 0.507494 0.428321 0.75 ] [ 0.485539 0.25 0.426829 ] [ 0.485539 0.25 0.073171 ] [ 0.492506 0.571679 0.25 ] [ 0.507494 0.071679 0.75 ] [ 0.514461 0.75 0.926829 ] [ 0.492506 0.928321 0.25 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.991231 0.25 0.867194 ] [ 0.008769 0.75 0.132806 ] [ 0.014765 0.868982 0.75 ] [ 0.014765 0.631018 0.75 ] [ 0.985235 0.131018 0.25 ] [ 0.985235 0.368982 0.25 ] [ 0.008769 0.75 0.367194 ] [ 0.991231 0.25 0.632806 ] [ 0.754971 0.25 0.866397 ] [ 0.728313 0.454921 0.011565 ] [ 0.083708 0.25 0.25 ] [ 0.749004 0.132249 0.25 ] [ 0.90343 0.651343 0.415424 ] [ 0.749004 0.367751 0.25 ] [ 0.910991 0.75 0.25 ] [ 0.250996 0.867751 0.75 ] [ 0.09657 0.151343 0.584576 ] [ 0.09657 0.348657 0.584576 ] [ 0.090204 0.419469 0.34664 ] [ 0.728313 0.045079 0.488435 ] [ 0.909796 0.580531 0.84664 ] [ 0.909796 0.580531 0.65336 ] [ 0.090204 0.080531 0.34664 ] [ 0.090204 0.080531 0.15336 ] [ 0.90343 0.651343 0.084576 ] [ 0.909796 0.919469 0.65336 ] [ 0.728313 0.045079 0.011565 ] [ 0.271687 0.954921 0.511565 ] [ 0.250996 0.632249 0.75 ] [ 0.090204 0.419469 0.15336 ] [ 0.271687 0.954921 0.988435 ] [ 0.271687 0.545079 0.511565 ] [ 0.245029 0.75 0.366397 ] [ 0.909796 0.919469 0.84664 ] [ 0.90343 0.848657 0.415424 ] [ 0.245029 0.75 0.133603 ] [ 0.728313 0.454921 0.488435 ] [ 0.90343 0.848657 0.084576 ] [ 0.09657 0.348657 0.915424 ] [ 0.916292 0.75 0.75 ] [ 0.089009 0.25 0.75 ] [ 0.09657 0.151343 0.915424 ] [ 0.754971 0.25 0.633603 ] [ 0.271687 0.545079 0.988435 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "U" "U" "U" "U" "P" "P" "P" "P" "P" "P" "P" "P" "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" 6.33681468 "source-unit" "angstrom" } "b" { "source-value" 12.76852041 "source-unit" "angstrom" } "c" { "source-value" 12.94088725 "source-unit" "angstrom" } }