{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.13697 0.993422 0.601645 ] [ 0.776338 0.173066 0.518694 ] [ 0.36303 0.493422 0.398355 ] [ 0.723662 0.673066 0.481306 ] [ 0.63697 0.006578 0.898355 ] [ 0.276338 0.826934 0.981306 ] [ 0.86303 0.506578 0.101645 ] [ 0.223662 0.326934 0.018694 ] [ 0.555433 0.499982 0.749906 ] [ 0.944567 0.999982 0.250094 ] [ 0.055433 0.500018 0.750094 ] [ 0.444567 0.000018 0.249906 ] [ 0.777317 0.000994 0.567385 ] [ 0.722683 0.500994 0.432615 ] [ 0.277317 0.999006 0.932615 ] [ 0.222683 0.499006 0.067385 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "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" 2.57520631 "source-unit" "angstrom" } "b" { "source-value" 4.92688007 "source-unit" "angstrom" } "c" { "source-value" 10.72047831 "source-unit" "angstrom" } }