{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc" } "basis-atom-coordinates" { "source-value" [ [ 0.163952 0.0365 0.416237 ] [ 0.855716 0.264095 0.475482 ] [ 0.144657 0.106914 0.598989 ] [ 0.836447 0.907269 0.504382 ] [ 0.163952 0.9635 0.916237 ] [ 0.50551 0.454558 0.229398 ] [ 0.144657 0.893086 0.098989 ] [ 0.855716 0.735905 0.975482 ] [ 0.836447 0.092731 0.004382 ] [ 0.50551 0.545442 0.729398 ] [ 0.500417 0.370687 0.81061 ] [ 0.500417 0.629313 0.31061 ] [ 0.000366 0.918912 0.000095 ] [ 0.000366 0.081088 0.500095 ] [ 0.375856 0.134694 0.767115 ] [ 0.375856 0.865306 0.267115 ] [ 0.61978 0.422156 0.939193 ] [ 0.61978 0.577844 0.439193 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "N" "N" "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" 3.90613465643 "source-unit" "angstrom" } "b" { "source-value" 4.72357097 "source-unit" "angstrom" } "c" { "source-value" 9.18250412146 "source-unit" "angstrom" } "beta" { "source-value" 92.8893060362 "source-unit" "degree" } }