{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.415857 ] [ 0.25 0.619506 0.375 ] [ 0 0 0.334143 ] [ 0.637602 0.741701 0.289174 ] [ 0.362398 0.258299 0.289174 ] [ 0.75 0.380494 0.375 ] [ 0.758299 0.137602 0.210826 ] [ 0.619506 0.75 0.625 ] [ 0 0 0.665857 ] [ 0.380494 0.25 0.625 ] [ 0.241701 0.862398 0.210826 ] [ 0 0.5 0.584143 ] [ 0.741701 0.137602 0.539174 ] [ 0.137602 0.258299 0.460826 ] [ 0.862398 0.741701 0.460826 ] [ 0.258299 0.862398 0.539174 ] [ 0 0.5 0.915857 ] [ 0.75 0.119506 0.875 ] [ 0.5 0.5 0.834143 ] [ 0.137602 0.241701 0.789174 ] [ 0.862398 0.758299 0.789174 ] [ 0.25 0.880494 0.875 ] [ 0.258299 0.637602 0.710826 ] [ 0.119506 0.25 0.125 ] [ 0.5 0.5 0.165857 ] [ 0.880494 0.75 0.125 ] [ 0.741701 0.362398 0.710826 ] [ 0.5 0 0.084143 ] [ 0.241701 0.637602 0.039174 ] [ 0.637602 0.758299 0.960826 ] [ 0.362398 0.241701 0.960826 ] [ 0.758299 0.362398 0.039174 ] [ 0.823264 0.070316 0.433398 ] [ 0.427392 0.31809 0.394998 ] [ 0.176736 0.929684 0.433398 ] [ 0.323264 0.929684 0.316602 ] [ 0.676736 0.070316 0.316602 ] [ 0.072608 0.31809 0.355002 ] [ 0.572608 0.68191 0.394998 ] [ 0.329588 0.58013 0.266516 ] [ 0.927392 0.68191 0.355002 ] [ 0.91987 0.829588 0.233484 ] [ 0.670412 0.41987 0.266516 ] [ 0.31809 0.927392 0.644998 ] [ 0.68191 0.072608 0.644998 ] [ 0.08013 0.170412 0.233484 ] [ 0.070316 0.323264 0.683398 ] [ 0.31809 0.572608 0.605002 ] [ 0.929684 0.676736 0.683398 ] [ 0.929684 0.823264 0.566602 ] [ 0.68191 0.427392 0.605002 ] [ 0.829588 0.41987 0.483484 ] [ 0.170412 0.58013 0.483484 ] [ 0.070316 0.176736 0.566602 ] [ 0.58013 0.829588 0.516516 ] [ 0.41987 0.170412 0.516516 ] [ 0.323264 0.570316 0.933398 ] [ 0.927392 0.81809 0.894998 ] [ 0.676736 0.429684 0.933398 ] [ 0.823264 0.429684 0.816602 ] [ 0.176736 0.570316 0.816602 ] [ 0.572608 0.81809 0.855002 ] [ 0.072608 0.18191 0.894998 ] [ 0.829588 0.08013 0.766516 ] [ 0.427392 0.18191 0.855002 ] [ 0.41987 0.329588 0.733484 ] [ 0.170412 0.91987 0.766516 ] [ 0.81809 0.427392 0.144998 ] [ 0.18191 0.572608 0.144998 ] [ 0.58013 0.670412 0.733484 ] [ 0.570316 0.823264 0.183398 ] [ 0.81809 0.072608 0.105002 ] [ 0.429684 0.176736 0.183398 ] [ 0.429684 0.323264 0.066602 ] [ 0.18191 0.927392 0.105002 ] [ 0.329588 0.91987 0.983484 ] [ 0.670412 0.08013 0.983484 ] [ 0.570316 0.676736 0.066602 ] [ 0.08013 0.329588 0.016516 ] [ 0.91987 0.670412 0.016516 ] ] } "species" { "source-value" [ "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 8.49323162795 "source-unit" "angstrom" } "c" { "source-value" 25.3987668147 "source-unit" "angstrom" } }