{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.754474 0.25 ] [ 0.5 0.245526 0.75 ] [ 0 0.254474 0.25 ] [ 0 0.745526 0.75 ] [ 0.5 0.964298 0.75 ] [ 0.5 0.035702 0.25 ] [ 0 0.464298 0.75 ] [ 0 0.535702 0.25 ] [ 0.5 0.879172 0.552383 ] [ 0.5 0.120828 0.447617 ] [ 0.5 0.120828 0.052383 ] [ 0 0.062513 0.75 ] [ 0 0.937487 0.25 ] [ 0.5 0.879172 0.947617 ] [ 0 0.379172 0.552383 ] [ 0 0.620828 0.447617 ] [ 0 0.620828 0.052383 ] [ 0.5 0.562513 0.75 ] [ 0.5 0.437487 0.25 ] [ 0 0.379172 0.947617 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Tl" "Tl" "Tl" "Tl" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.74106198 "source-unit" "angstrom" } "b" { "source-value" 14.39716432 "source-unit" "angstrom" } "c" { "source-value" 9.82592621 "source-unit" "angstrom" } }