{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.470462 0.667429 0.545495 ] [ 0.970462 0.832571 0.954505 ] [ 0.529538 0.332571 0.045495 ] [ 0.029538 0.167429 0.454505 ] [ 0.529538 0.332571 0.454505 ] [ 0.029538 0.167429 0.045495 ] [ 0.470462 0.667429 0.954505 ] [ 0.970462 0.832571 0.545495 ] [ 0.251202 0.873513 0.25 ] [ 0.751202 0.626487 0.25 ] [ 0.748798 0.126487 0.75 ] [ 0.248798 0.373513 0.75 ] [ 0.35786 0.903525 0.489878 ] [ 0.85786 0.596475 0.010122 ] [ 0.64214 0.096475 0.989878 ] [ 0.14214 0.403525 0.510122 ] [ 0.64214 0.096475 0.510122 ] [ 0.14214 0.403525 0.989878 ] [ 0.35786 0.903525 0.010122 ] [ 0.85786 0.596475 0.489878 ] [ 0.625471 0.851756 0.75 ] [ 0.125471 0.648244 0.75 ] [ 0.374529 0.148244 0.25 ] [ 0.874529 0.351756 0.25 ] [ 0.752378 0.974407 0.25 ] [ 0.252378 0.525593 0.25 ] [ 0.247622 0.025593 0.75 ] [ 0.747622 0.474407 0.75 ] [ 0.618993 0.835591 0.25 ] [ 0.118993 0.664409 0.25 ] [ 0.381007 0.164409 0.75 ] [ 0.881007 0.335591 0.75 ] [ 0.926154 0.960083 0.128881 ] [ 0.426154 0.539917 0.371119 ] [ 0.073846 0.039917 0.628881 ] [ 0.573846 0.460083 0.871119 ] [ 0.073846 0.039917 0.871119 ] [ 0.573846 0.460083 0.628881 ] [ 0.926154 0.960083 0.371119 ] [ 0.426154 0.539917 0.128881 ] [ 0.547159 0.738255 0.75 ] [ 0.047159 0.761745 0.75 ] [ 0.452841 0.261745 0.25 ] [ 0.952841 0.238255 0.25 ] [ 0.289412 0.82651 0.462821 ] [ 0.789412 0.67349 0.037179 ] [ 0.710588 0.17349 0.962821 ] [ 0.210588 0.32651 0.537179 ] [ 0.710588 0.17349 0.537179 ] [ 0.210588 0.32651 0.962821 ] [ 0.289412 0.82651 0.037179 ] [ 0.789412 0.67349 0.462821 ] [ 0.661953 0.908221 0.644121 ] [ 0.161953 0.591779 0.855879 ] [ 0.338047 0.091779 0.144121 ] [ 0.838047 0.408221 0.355879 ] [ 0.338047 0.091779 0.355879 ] [ 0.838047 0.408221 0.144121 ] [ 0.661953 0.908221 0.855879 ] [ 0.161953 0.591779 0.644121 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "Se" "Se" "Se" "Se" "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" 6.68934242 "source-unit" "angstrom" } "b" { "source-value" 10.57444066 "source-unit" "angstrom" } "c" { "source-value" 10.65092034 "source-unit" "angstrom" } }