{ "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 0.667869 0.353617 ] [ 0.75 0.832131 0.853617 ] [ 0.25 0.167869 0.146383 ] [ 0.75 0.332131 0.646383 ] [ 0.25 0.440022 0.849496 ] [ 0.25 0.940022 0.650504 ] [ 0.75 0.059978 0.349496 ] [ 0.75 0.559978 0.150504 ] [ 0.25 0.453145 0.422006 ] [ 0.75 0.72671 0.115361 ] [ 0.25 0.27329 0.884639 ] [ 0.75 0.046855 0.922006 ] [ 0.75 0.22671 0.384639 ] [ 0.25 0.77329 0.615361 ] [ 0.25 0.953145 0.077994 ] [ 0.75 0.546855 0.577994 ] [ 0.48266 0.540524 0.269282 ] [ 0.023118 0.831898 0.4235 ] [ 0.523118 0.168102 0.5765 ] [ 0.476882 0.331898 0.0765 ] [ 0.523118 0.668102 0.9235 ] [ 0.01734 0.540524 0.269282 ] [ 0.98266 0.459476 0.730718 ] [ 0.48266 0.040524 0.230718 ] [ 0.023118 0.331898 0.0765 ] [ 0.01734 0.040524 0.230718 ] [ 0.98266 0.959476 0.769282 ] [ 0.976882 0.168102 0.5765 ] [ 0.976882 0.668102 0.9235 ] [ 0.476882 0.831898 0.4235 ] [ 0.51734 0.459476 0.730718 ] [ 0.51734 0.959476 0.769282 ] ] } "species" { "source-value" [ "Br" "Br" "Br" "Br" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.90705731 "source-unit" "angstrom" } "b" { "source-value" 5.92798166 "source-unit" "angstrom" } "c" { "source-value" 14.22465258 "source-unit" "angstrom" } }