{ "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" [ [ 0.02002 0.633155 0.179189 ] [ 0.52002 0.866845 0.820811 ] [ 0.97998 0.133155 0.320811 ] [ 0.47998 0.366845 0.679189 ] [ 0.751429 0.253368 0.000772 ] [ 0.251429 0.246632 0.999228 ] [ 0.248571 0.753368 0.499228 ] [ 0.748571 0.746632 0.500772 ] [ 0.485431 0.881338 0.163536 ] [ 0.985431 0.618662 0.836464 ] [ 0.514569 0.381338 0.336464 ] [ 0.014569 0.118662 0.663536 ] [ 0.489112 0.508715 0.983336 ] [ 0.989112 0.991285 0.016664 ] [ 0.510888 0.008715 0.516664 ] [ 0.010888 0.491285 0.483336 ] [ 0.504718 0.062093 0.041843 ] [ 0.004718 0.437907 0.958157 ] [ 0.495282 0.562093 0.458157 ] [ 0.995282 0.937907 0.541843 ] [ 0.415656 0.706932 0.052637 ] [ 0.915656 0.793068 0.947363 ] [ 0.584344 0.206932 0.447363 ] [ 0.084344 0.293068 0.552637 ] [ 0.254685 0.898612 0.273906 ] [ 0.754685 0.601388 0.726094 ] [ 0.745315 0.398612 0.226094 ] [ 0.245315 0.101388 0.773906 ] [ 0.73815 0.862947 0.252129 ] [ 0.23815 0.637053 0.747871 ] [ 0.26185 0.362947 0.247871 ] [ 0.76185 0.137053 0.752129 ] [ 0.499148 0.390438 0.932882 ] [ 0.999148 0.109562 0.067118 ] [ 0.500852 0.890438 0.567118 ] [ 0.000852 0.609562 0.432882 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "H" "H" "H" "H" "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" 5.88755764 "source-unit" "angstrom" } "b" { "source-value" 7.432664 "source-unit" "angstrom" } "c" { "source-value" 9.49257048 "source-unit" "angstrom" } }