{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.237993 0.5 0.25 ] [ 0.762007 0 0.75 ] [ 0.762007 0.5 0.75 ] [ 0.237993 0 0.25 ] [ 0.160677 0.75 0.916514 ] [ 0.839323 0.25 0.083486 ] [ 0.160677 0.25 0.583486 ] [ 0.839323 0.75 0.416514 ] [ 0.791012 0.75 0.046603 ] [ 0.208988 0.25 0.953397 ] [ 0.791012 0.25 0.453397 ] [ 0.208988 0.75 0.546603 ] [ 0.696197 0.75 0.156634 ] [ 0.303803 0.25 0.843366 ] [ 0.696197 0.25 0.343366 ] [ 0.303803 0.75 0.656634 ] [ 0.875757 0.75 0.928157 ] [ 0.124243 0.25 0.071843 ] [ 0.875757 0.25 0.571843 ] [ 0.124243 0.75 0.428157 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "H" "H" "H" "H" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.57692491 "source-unit" "angstrom" } "b" { "source-value" 6.51462822 "source-unit" "angstrom" } "c" { "source-value" 10.49068049 "source-unit" "angstrom" } }