{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.082234 0.307743 0.144337 ] [ 0.917766 0.307743 0.855663 ] [ 0.082234 0.692257 0.144337 ] [ 0.917766 0.692257 0.855663 ] [ 0.582234 0.807743 0.144337 ] [ 0.417766 0.807743 0.855663 ] [ 0.582234 0.192257 0.144337 ] [ 0.417766 0.192257 0.855663 ] [ 0.241373 0 0.576571 ] [ 0.758627 0 0.423429 ] [ 0.741373 0.5 0.576571 ] [ 0.258627 0.5 0.423429 ] [ 0 0.758014 0 ] [ 0 0.241986 0 ] [ 0.5 0.258014 0 ] [ 0.5 0.741986 0 ] ] } "species" { "source-value" [ "Mn" "Mn" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "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" 8.04469626669 "source-unit" "angstrom" } "b" { "source-value" 8.92080303814 "source-unit" "angstrom" } "c" { "source-value" 3.96365022596 "source-unit" "angstrom" } "beta" { "source-value" 100.408682421 "source-unit" "degree" } }