{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnna" } "basis-atom-coordinates" { "source-value" [ [ 0.178353 0.75 0.25 ] [ 0.321647 0.75 0.75 ] [ 0.821647 0.25 0.75 ] [ 0.678353 0.25 0.25 ] [ 0.75 0.679664 0.5 ] [ 0.75 0.820336 0 ] [ 0.25 0.320336 0.5 ] [ 0.25 0.179664 0 ] [ 0.344099 0.051211 0.183799 ] [ 0.344099 0.448789 0.316201 ] [ 0.155901 0.448789 0.683799 ] [ 0.155901 0.051211 0.816201 ] [ 0.655901 0.948789 0.816201 ] [ 0.655901 0.551211 0.683799 ] [ 0.844099 0.551211 0.316201 ] [ 0.844099 0.948789 0.183799 ] [ 0.997281 0.316407 0.041601 ] [ 0.997281 0.183593 0.458399 ] [ 0.502719 0.183593 0.541601 ] [ 0.502719 0.316407 0.958399 ] [ 0.002719 0.683593 0.958399 ] [ 0.002719 0.816407 0.541601 ] [ 0.497281 0.816407 0.458399 ] [ 0.497281 0.683593 0.041601 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "In" "In" "In" "In" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.05669794 "source-unit" "angstrom" } "b" { "source-value" 10.82814585 "source-unit" "angstrom" } "c" { "source-value" 10.88045709 "source-unit" "angstrom" } }