{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F-43c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.75 0.25 ] [ 0.25 0.5 0.75 ] [ 0 0.75 0.75 ] [ 0.25 0.75 0 ] [ 0.75 0 0.25 ] [ 0.75 0.75 0 ] [ 0 0.25 0.75 ] [ 0.25 0 0.25 ] [ 0 0.25 0.25 ] [ 0.25 0.25 0.5 ] [ 0.75 0.5 0.75 ] [ 0.75 0.25 0.5 ] [ 0.5 0.75 0.75 ] [ 0.75 0.5 0.25 ] [ 0.5 0.75 0.25 ] [ 0.75 0.75 0.5 ] [ 0.25 0 0.75 ] [ 0.25 0.75 0.5 ] [ 0.5 0.25 0.25 ] [ 0.75 0 0.75 ] [ 0.5 0.25 0.75 ] [ 0.75 0.25 0 ] [ 0.25 0.5 0.25 ] [ 0.25 0.25 0 ] [ 0.419069 0.919069 0.919069 ] [ 0.080931 0.080931 0.919069 ] [ 0.919069 0.080931 0.080931 ] [ 0.75 0 0 ] [ 0 0.25 0 ] [ 0.080931 0.919069 0.580931 ] [ 0 0 0.75 ] [ 0.080931 0.919069 0.080931 ] [ 0.25 0 0 ] [ 0 0 0.25 ] [ 0.080931 0.580931 0.919069 ] [ 0.419069 0.580931 0.580931 ] [ 0.919069 0.919069 0.919069 ] [ 0 0.75 0 ] [ 0.419069 0.419069 0.419069 ] [ 0.080931 0.580931 0.419069 ] [ 0.919069 0.580931 0.580931 ] [ 0.75 0.5 0.5 ] [ 0 0.75 0.5 ] [ 0.080931 0.419069 0.080931 ] [ 0 0.5 0.25 ] [ 0.080931 0.419069 0.580931 ] [ 0.25 0.5 0.5 ] [ 0 0.5 0.75 ] [ 0.080931 0.080931 0.419069 ] [ 0.419069 0.080931 0.080931 ] [ 0.919069 0.419069 0.419069 ] [ 0 0.25 0.5 ] [ 0.919069 0.919069 0.419069 ] [ 0.580931 0.080931 0.419069 ] [ 0.419069 0.080931 0.580931 ] [ 0.25 0 0.5 ] [ 0.5 0.25 0.5 ] [ 0.580931 0.919069 0.080931 ] [ 0.5 0 0.25 ] [ 0.580931 0.919069 0.580931 ] [ 0.75 0 0.5 ] [ 0.5 0 0.75 ] [ 0.580931 0.580931 0.419069 ] [ 0.919069 0.580931 0.080931 ] [ 0.419069 0.919069 0.419069 ] [ 0.5 0.75 0.5 ] [ 0.919069 0.419069 0.919069 ] [ 0.580931 0.580931 0.919069 ] [ 0.419069 0.580931 0.080931 ] [ 0.25 0.5 0 ] [ 0.5 0.75 0 ] [ 0.580931 0.419069 0.580931 ] [ 0.5 0.5 0.75 ] [ 0.580931 0.419069 0.080931 ] [ 0.75 0.5 0 ] [ 0.5 0.5 0.25 ] [ 0.580931 0.080931 0.919069 ] [ 0.919069 0.080931 0.580931 ] [ 0.419069 0.419069 0.919069 ] [ 0.5 0.25 0 ] [ 0.75 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0.5 0 ] [ 0.901698 0.319821 0.982194 ] [ 0.680179 0.017806 0.901698 ] [ 0 0 0 ] [ 0.017806 0.098302 0.319821 ] [ 0.982194 0.901698 0.319821 ] [ 0.319821 0.982194 0.901698 ] [ 0.017806 0.901698 0.680179 ] [ 0.901698 0.982194 0.819821 ] [ 0.819821 0.901698 0.982194 ] [ 0.982194 0.098302 0.680179 ] [ 0.819821 0.098302 0.017806 ] [ 0.017806 0.180179 0.901698 ] [ 0.901698 0.680179 0.017806 ] [ 0.319821 0.017806 0.098302 ] [ 0.982194 0.180179 0.098302 ] [ 0.098302 0.982194 0.180179 ] [ 0.098302 0.680179 0.982194 ] [ 0.180179 0.901698 0.017806 ] [ 0.098302 0.017806 0.819821 ] [ 0.982194 0.819821 0.901698 ] [ 0.098302 0.319821 0.017806 ] [ 0.901698 0.017806 0.180179 ] [ 0.017806 0.819821 0.098302 ] [ 0.180179 0.098302 0.982194 ] [ 0.680179 0.982194 0.098302 ] [ 0 0 0.5 ] [ 0.901698 0.819821 0.482194 ] [ 0.680179 0.517806 0.401698 ] [ 0 0.5 0.5 ] [ 0.017806 0.598302 0.819821 ] [ 0.982194 0.401698 0.819821 ] [ 0.319821 0.482194 0.401698 ] [ 0.017806 0.401698 0.180179 ] [ 0.901698 0.482194 0.319821 ] [ 0.819821 0.401698 0.482194 ] [ 0.982194 0.598302 0.180179 ] [ 0.819821 0.598302 0.517806 ] [ 0.017806 0.680179 0.401698 ] [ 0.901698 0.180179 0.517806 ] [ 0.319821 0.517806 0.598302 ] [ 0.982194 0.680179 0.598302 ] [ 0.098302 0.482194 0.680179 ] [ 0.098302 0.180179 0.482194 ] [ 0.180179 0.401698 0.517806 ] [ 0.098302 0.517806 0.319821 ] [ 0.982194 0.319821 0.401698 ] [ 0.098302 0.819821 0.517806 ] [ 0.901698 0.517806 0.680179 ] [ 0.017806 0.319821 0.598302 ] [ 0.180179 0.598302 0.482194 ] [ 0.680179 0.482194 0.598302 ] [ 0.5 0.5 0.5 ] [ 0.401698 0.319821 0.482194 ] [ 0.180179 0.017806 0.401698 ] [ 0.5 0 0.5 ] [ 0.517806 0.098302 0.819821 ] [ 0.482194 0.901698 0.819821 ] [ 0.819821 0.982194 0.401698 ] [ 0.517806 0.901698 0.180179 ] [ 0.401698 0.982194 0.319821 ] [ 0.319821 0.901698 0.482194 ] [ 0.482194 0.098302 0.180179 ] [ 0.319821 0.098302 0.517806 ] [ 0.517806 0.180179 0.401698 ] [ 0.401698 0.680179 0.517806 ] [ 0.819821 0.017806 0.598302 ] [ 0.482194 0.180179 0.598302 ] [ 0.598302 0.982194 0.680179 ] [ 0.598302 0.680179 0.482194 ] [ 0.680179 0.901698 0.517806 ] [ 0.598302 0.017806 0.319821 ] [ 0.482194 0.819821 0.401698 ] [ 0.598302 0.319821 0.517806 ] [ 0.401698 0.017806 0.680179 ] [ 0.517806 0.819821 0.598302 ] [ 0.680179 0.098302 0.482194 ] [ 0.180179 0.982194 0.598302 ] [ 0.5 0 0 ] [ 0.401698 0.819821 0.982194 ] [ 0.180179 0.517806 0.901698 ] [ 0.5 0.5 0 ] [ 0.517806 0.598302 0.319821 ] [ 0.482194 0.401698 0.319821 ] [ 0.819821 0.482194 0.901698 ] [ 0.517806 0.401698 0.680179 ] [ 0.401698 0.482194 0.819821 ] [ 0.319821 0.401698 0.982194 ] [ 0.482194 0.598302 0.680179 ] [ 0.319821 0.598302 0.017806 ] [ 0.517806 0.680179 0.901698 ] [ 0.401698 0.180179 0.017806 ] [ 0.819821 0.517806 0.098302 ] [ 0.482194 0.680179 0.098302 ] [ 0.598302 0.482194 0.180179 ] [ 0.598302 0.180179 0.982194 ] [ 0.680179 0.401698 0.017806 ] [ 0.598302 0.517806 0.819821 ] [ 0.482194 0.319821 0.901698 ] [ 0.598302 0.819821 0.017806 ] [ 0.401698 0.517806 0.180179 ] [ 0.517806 0.319821 0.098302 ] [ 0.680179 0.598302 0.982194 ] [ 0.180179 0.482194 0.098302 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 12.079592583 "source-unit" "angstrom" } }