{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.667108 0.920469 0.383025 ] [ 0.332892 0.420469 0.116975 ] [ 0.332892 0.079531 0.616975 ] [ 0.667108 0.579531 0.883025 ] [ 0.884236 0.245722 0.842287 ] [ 0.115764 0.745722 0.657713 ] [ 0.115764 0.754278 0.157713 ] [ 0.884236 0.254278 0.342287 ] [ 0.521013 0.675399 0.490126 ] [ 0.478987 0.175399 0.009874 ] [ 0.478987 0.324601 0.509874 ] [ 0.521013 0.824601 0.990126 ] [ 0.913066 0.518819 0.254673 ] [ 0.086934 0.018819 0.245327 ] [ 0.086934 0.481181 0.745327 ] [ 0.913066 0.981181 0.754673 ] [ 0.266311 0.260411 0.99697 ] [ 0.733689 0.760411 0.50303 ] [ 0.733689 0.739589 0.00303 ] [ 0.266311 0.239589 0.49697 ] [ 0.670585 0.984361 0.628396 ] [ 0.329415 0.484361 0.871604 ] [ 0.329415 0.015639 0.371604 ] [ 0.670585 0.515639 0.128396 ] [ 0.095081 0.920852 0.662787 ] [ 0.904919 0.420852 0.837213 ] [ 0.904919 0.079148 0.337213 ] [ 0.095081 0.579148 0.162787 ] [ 0.281616 0.759854 0.923661 ] [ 0.718384 0.259854 0.576339 ] [ 0.718384 0.240146 0.076339 ] [ 0.281616 0.740146 0.423661 ] [ 0.974425 0.90374 0.24368 ] [ 0.025575 0.40374 0.25632 ] [ 0.025575 0.09626 0.75632 ] [ 0.974425 0.59626 0.74368 ] [ 0.474116 0.65914 0.665695 ] [ 0.525884 0.34086 0.334305 ] [ 0.525884 0.15914 0.834305 ] [ 0.474116 0.84086 0.165695 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.49927844 "source-unit" "angstrom" } "b" { "source-value" 12.42880447 "source-unit" "angstrom" } "c" { "source-value" 8.41765134 "source-unit" "angstrom" } "beta" { "source-value" 100.19534496 "source-unit" "degree" } }