{ "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" [ [ 0.25 0.550524 0.64386 ] [ 0.25 0.949476 0.14386 ] [ 0.75 0.449476 0.35614 ] [ 0.75 0.050524 0.85614 ] [ 0.25 0.901943 0.411755 ] [ 0.25 0.598057 0.911755 ] [ 0.75 0.098057 0.588245 ] [ 0.75 0.401943 0.088245 ] [ 0.25 0.197241 0.306205 ] [ 0.25 0.302759 0.806205 ] [ 0.75 0.802759 0.693795 ] [ 0.75 0.697241 0.193795 ] [ 0.25 0.698616 0.445095 ] [ 0.25 0.801384 0.945095 ] [ 0.75 0.301384 0.554905 ] [ 0.75 0.198616 0.054905 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "H" "H" "H" "H" "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" 3.07179059 "source-unit" "angstrom" } "b" { "source-value" 4.66211389 "source-unit" "angstrom" } "c" { "source-value" 10.08694255 "source-unit" "angstrom" } }