{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.37685 0.226454 ] [ 0.5 0.62315 0.773546 ] [ 0 0.87685 0.273546 ] [ 0 0.12315 0.726454 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0 0.068028 0.435614 ] [ 0.5 0.568028 0.064386 ] [ 0 0.599398 0.946791 ] [ 0 0.400602 0.053209 ] [ 0.5 0.099398 0.553209 ] [ 0.5 0.431972 0.935614 ] [ 0 0.264985 0.535157 ] [ 0 0.735015 0.464843 ] [ 0.5 0.764985 0.964843 ] [ 0.5 0.235015 0.035157 ] [ 0 0.425706 0.668155 ] [ 0 0.574294 0.331845 ] [ 0.5 0.925706 0.831845 ] [ 0.5 0.074294 0.168155 ] [ 0 0.829025 0.71604 ] [ 0 0.170975 0.28396 ] [ 0.5 0.329025 0.78396 ] [ 0.5 0.670975 0.21604 ] [ 0.5 0.242431 0.410845 ] [ 0.5 0.757569 0.589155 ] [ 0 0.742431 0.089155 ] [ 0 0.257569 0.910845 ] [ 0.5 0.900602 0.446791 ] [ 0 0.931972 0.564386 ] [ 0.5 0.865746 0.114674 ] [ 0.5 0.134254 0.885326 ] [ 0 0.365746 0.385326 ] [ 0 0.634254 0.614674 ] [ 0.5 0.707148 0.37168 ] [ 0.5 0.292852 0.62832 ] [ 0.5 0.058676 0.334372 ] [ 0.5 0.941324 0.665628 ] [ 0 0.558676 0.165628 ] [ 0 0.441324 0.834372 ] [ 0 0.207148 0.12832 ] [ 0 0.792852 0.87168 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.87769168 "source-unit" "angstrom" } "b" { "source-value" 10.98665869 "source-unit" "angstrom" } "c" { "source-value" 14.66062194 "source-unit" "angstrom" } }