{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P22_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.505993 0.975555 0.362706 ] [ 0.494007 0.475555 0.137294 ] [ 0.505993 0.024445 0.637294 ] [ 0.494007 0.524445 0.862706 ] [ 0.008438 0.484985 0.378117 ] [ 0.991562 0.015015 0.878117 ] [ 0.991562 0.984985 0.121883 ] [ 0.008438 0.515015 0.621883 ] [ 0.000381 0.773297 0.745691 ] [ 0.016915 0.756492 0.493897 ] [ 0.999619 0.273297 0.754309 ] [ 0.000381 0.226703 0.254309 ] [ 0.999619 0.726703 0.245691 ] [ 0.983085 0.743508 0.993897 ] [ 0.016915 0.243508 0.506103 ] [ 0.983085 0.256492 0.006103 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Cu" "Cu" "Cu" "Cu" "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" 3.20286329935 "source-unit" "angstrom" } "b" { "source-value" 5.46027114491 "source-unit" "angstrom" } "c" { "source-value" 11.13506554 "source-unit" "angstrom" } }