{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.002421 0.25 0.25 ] [ 0.252421 0.5 0 ] [ 0.247579 0 0 ] [ 0.997579 0.75 0.25 ] [ 0.002421 0.75 0.75 ] [ 0.252421 0 0.5 ] [ 0.247579 0.5 0.5 ] [ 0.997579 0.25 0.75 ] [ 0.502421 0.25 0.75 ] [ 0.752421 0.5 0.5 ] [ 0.747579 0 0.5 ] [ 0.497579 0.75 0.75 ] [ 0.502421 0.75 0.25 ] [ 0.752421 0 0 ] [ 0.747579 0.5 0 ] [ 0.497579 0.25 0.25 ] [ 0 0.5 0.337862 ] [ 0 0.5 0.162441 ] [ 0.25 0.25 0.912441 ] [ 0.25 0.75 0.087559 ] [ 0.25 0.25 0.087862 ] [ 0 0 0.337559 ] [ 0 0 0.162138 ] [ 0.25 0.75 0.912138 ] [ 0 0 0.837862 ] [ 0 0 0.662441 ] [ 0.25 0.75 0.412441 ] [ 0.25 0.25 0.587559 ] [ 0.25 0.75 0.587862 ] [ 0 0.5 0.837559 ] [ 0 0.5 0.662138 ] [ 0.25 0.25 0.412138 ] [ 0.5 0.5 0.837862 ] [ 0.5 0.5 0.662441 ] [ 0.75 0.25 0.412441 ] [ 0.75 0.75 0.587559 ] [ 0.75 0.25 0.587862 ] [ 0.5 0 0.837559 ] [ 0.5 0 0.662138 ] [ 0.75 0.75 0.412138 ] [ 0.5 0 0.337862 ] [ 0.5 0 0.162441 ] [ 0.75 0.75 0.912441 ] [ 0.75 0.25 0.087559 ] [ 0.75 0.75 0.087862 ] [ 0.5 0.5 0.337559 ] [ 0.5 0.5 0.162138 ] [ 0.75 0.25 0.912138 ] [ 0.75 0.25 0.336601 ] [ 0.5 0 0.913399 ] [ 0.5 0 0.086601 ] [ 0.75 0.25 0.163399 ] [ 0.75 0.75 0.836601 ] [ 0.5 0.5 0.413399 ] [ 0.5 0.5 0.586601 ] [ 0.75 0.75 0.663399 ] [ 0.25 0.25 0.836601 ] [ 0 0 0.413399 ] [ 0 0 0.586601 ] [ 0.25 0.25 0.663399 ] [ 0.25 0.75 0.336601 ] [ 0 0.5 0.913399 ] [ 0 0.5 0.086601 ] [ 0.25 0.75 0.163399 ] [ 0.251396 0.998265 0.885722 ] [ 0.999568 0.110955 0.945559 ] [ 0.248939 0.897007 0.201041 ] [ 0.748939 0.102993 0.298959 ] [ 0.001061 0.352993 0.048959 ] [ 0.248604 0.498265 0.114278 ] [ 0.250432 0.360955 0.195559 ] [ 0.501061 0.147007 0.951041 ] [ 0.998604 0.248265 0.135722 ] [ 0.999568 0.889045 0.054441 ] [ 0.250432 0.139045 0.304441 ] [ 0.751061 0.102993 0.201041 ] [ 0.249568 0.139045 0.195559 ] [ 0.001396 0.748265 0.364278 ] [ 0.248604 0.501735 0.885722 ] [ 0.498939 0.852993 0.951041 ] [ 0.749568 0.860955 0.304441 ] [ 0.500432 0.389045 0.945559 ] [ 0.251396 0.001735 0.114278 ] [ 0.001396 0.751735 0.135722 ] [ 0.998604 0.251735 0.364278 ] [ 0.498939 0.147007 0.048959 ] [ 0.751061 0.397007 0.298959 ] [ 0.000432 0.110955 0.054441 ] [ 0.251396 0.498265 0.385722 ] [ 0.999568 0.610955 0.445559 ] [ 0.248939 0.397007 0.701041 ] [ 0.748939 0.602993 0.798959 ] [ 0.001061 0.852993 0.548959 ] [ 0.248604 0.998265 0.614278 ] [ 0.250432 0.860955 0.695559 ] [ 0.501061 0.647007 0.451041 ] [ 0.998604 0.748265 0.635722 ] [ 0.999568 0.389045 0.554441 ] [ 0.250432 0.639045 0.804441 ] [ 0.751061 0.602993 0.701041 ] [ 0.249568 0.639045 0.695559 ] [ 0.001396 0.248265 0.864278 ] [ 0.248604 0.001735 0.385722 ] [ 0.498939 0.352993 0.451041 ] [ 0.749568 0.360955 0.804441 ] [ 0.500432 0.889045 0.445559 ] [ 0.251396 0.501735 0.614278 ] [ 0.001396 0.251735 0.635722 ] [ 0.998604 0.751735 0.864278 ] [ 0.498939 0.647007 0.548959 ] [ 0.751061 0.897007 0.798959 ] [ 0.000432 0.610955 0.554441 ] [ 0.751396 0.998265 0.385722 ] [ 0.499568 0.110955 0.445559 ] [ 0.748939 0.897007 0.701041 ] [ 0.248939 0.102993 0.798959 ] [ 0.501061 0.352993 0.548959 ] [ 0.748604 0.498265 0.614278 ] [ 0.750432 0.360955 0.695559 ] [ 0.001061 0.147007 0.451041 ] [ 0.498604 0.248265 0.635722 ] [ 0.499568 0.889045 0.554441 ] [ 0.750432 0.139045 0.804441 ] [ 0.251061 0.102993 0.701041 ] [ 0.749568 0.139045 0.695559 ] [ 0.501396 0.748265 0.864278 ] [ 0.748604 0.501735 0.385722 ] [ 0.998939 0.852993 0.451041 ] [ 0.249568 0.860955 0.804441 ] [ 0.000432 0.389045 0.445559 ] [ 0.751396 0.001735 0.614278 ] [ 0.501396 0.751735 0.635722 ] [ 0.498604 0.251735 0.864278 ] [ 0.998939 0.147007 0.548959 ] [ 0.251061 0.397007 0.798959 ] [ 0.500432 0.110955 0.554441 ] [ 0.751396 0.498265 0.885722 ] [ 0.499568 0.610955 0.945559 ] [ 0.748939 0.397007 0.201041 ] [ 0.248939 0.602993 0.298959 ] [ 0.501061 0.852993 0.048959 ] [ 0.748604 0.998265 0.114278 ] [ 0.750432 0.860955 0.195559 ] [ 0.001061 0.647007 0.951041 ] [ 0.498604 0.748265 0.135722 ] [ 0.499568 0.389045 0.054441 ] [ 0.750432 0.639045 0.304441 ] [ 0.251061 0.602993 0.201041 ] [ 0.749568 0.639045 0.195559 ] [ 0.501396 0.248265 0.364278 ] [ 0.748604 0.001735 0.885722 ] [ 0.998939 0.352993 0.951041 ] [ 0.249568 0.360955 0.304441 ] [ 0.000432 0.889045 0.945559 ] [ 0.751396 0.501735 0.114278 ] [ 0.501396 0.251735 0.135722 ] [ 0.498604 0.751735 0.364278 ] [ 0.998939 0.647007 0.048959 ] [ 0.251061 0.897007 0.298959 ] [ 0.500432 0.610955 0.054441 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.26461295 "source-unit" "angstrom" } "b" { "source-value" 11.57074974 "source-unit" "angstrom" } "c" { "source-value" 44.4523365 "source-unit" "angstrom" } }