{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.522765 0.04553 0.25 ] [ 0.477235 0.522765 0.75 ] [ 0.04553 0.522765 0.75 ] [ 0.95447 0.477235 0.25 ] [ 0.522765 0.477235 0.25 ] [ 0.477235 0.95447 0.75 ] [ 0.13876 0.277519 0.062753 ] [ 0.86124 0.13876 0.562753 ] [ 0.277519 0.13876 0.562753 ] [ 0.722481 0.86124 0.062753 ] [ 0.13876 0.86124 0.062753 ] [ 0.86124 0.722481 0.937247 ] [ 0.86124 0.13876 0.937247 ] [ 0.86124 0.722481 0.562753 ] [ 0.277519 0.13876 0.937247 ] [ 0.722481 0.86124 0.437247 ] [ 0.13876 0.277519 0.437247 ] [ 0.13876 0.86124 0.437247 ] [ 0 0 0.157385 ] [ 0 0 0.657385 ] [ 0 0 0.842615 ] [ 0 0 0.342615 ] [ 0.333333 0.666667 0.042005 ] [ 0.666667 0.333333 0.542005 ] [ 0.666667 0.333333 0.957995 ] [ 0.333333 0.666667 0.457995 ] [ 0.333333 0.666667 0.157013 ] [ 0.666667 0.333333 0.657013 ] [ 0.666667 0.333333 0.842987 ] [ 0.333333 0.666667 0.342987 ] [ 0.333333 0.666667 0.650717 ] [ 0.666667 0.333333 0.150717 ] [ 0.666667 0.333333 0.349283 ] [ 0.333333 0.666667 0.849283 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.901762 0.803524 0.25 ] [ 0.098238 0.901762 0.75 ] [ 0.803524 0.901762 0.75 ] [ 0.196476 0.098238 0.25 ] [ 0.901762 0.098238 0.25 ] [ 0.098238 0.196476 0.75 ] [ 0.234028 0.468056 0.554869 ] [ 0.765972 0.234028 0.054869 ] [ 0.468056 0.234028 0.054869 ] [ 0.531944 0.765972 0.554869 ] [ 0.234028 0.765972 0.554869 ] [ 0.765972 0.531944 0.445131 ] [ 0.765972 0.234028 0.445131 ] [ 0.765972 0.531944 0.054869 ] [ 0.468056 0.234028 0.445131 ] [ 0.531944 0.765972 0.945131 ] [ 0.234028 0.468056 0.945131 ] [ 0.234028 0.765972 0.945131 ] [ 0.504853 0.009706 0.618977 ] [ 0.495147 0.504853 0.118977 ] [ 0.009706 0.504853 0.118977 ] [ 0.990294 0.495147 0.618977 ] [ 0.504853 0.495147 0.618977 ] [ 0.495147 0.990294 0.381023 ] [ 0.495147 0.504853 0.381023 ] [ 0.495147 0.990294 0.118977 ] [ 0.009706 0.504853 0.381023 ] [ 0.990294 0.495147 0.881023 ] [ 0.504853 0.009706 0.881023 ] [ 0.504853 0.495147 0.881023 ] [ 0.167589 0.335178 0.653782 ] [ 0.832411 0.167589 0.153782 ] [ 0.335178 0.167589 0.153782 ] [ 0.664822 0.832411 0.653782 ] [ 0.167589 0.832411 0.653782 ] [ 0.832411 0.664822 0.346218 ] [ 0.832411 0.167589 0.346218 ] [ 0.832411 0.664822 0.153782 ] [ 0.335178 0.167589 0.346218 ] [ 0.664822 0.832411 0.846218 ] [ 0.167589 0.335178 0.846218 ] [ 0.167589 0.832411 0.846218 ] [ 0.169947 0.339895 0.18983 ] [ 0.830053 0.169947 0.68983 ] [ 0.339895 0.169947 0.68983 ] [ 0.660105 0.830053 0.18983 ] [ 0.169947 0.830053 0.18983 ] [ 0.830053 0.660105 0.81017 ] [ 0.830053 0.169947 0.81017 ] [ 0.830053 0.660105 0.68983 ] [ 0.339895 0.169947 0.81017 ] [ 0.660105 0.830053 0.31017 ] [ 0.169947 0.339895 0.31017 ] [ 0.169947 0.830053 0.31017 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Sr" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" "Mg" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 10.5181649938 "source-unit" "angstrom" } "c" { "source-value" 27.90024682 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 1.676903520531915 "source-unit" "eV" } }