{ "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/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.442531 ] [ 0.666667 0.333333 0.942531 ] [ 0.666667 0.333333 0.557469 ] [ 0.333333 0.666667 0.057469 ] [ 0.24196 0.874504 0.75 ] [ 0.632543 0.75804 0.75 ] [ 0.125496 0.367457 0.75 ] [ 0.367457 0.24196 0.25 ] [ 0.874504 0.632543 0.25 ] [ 0.75804 0.125496 0.25 ] [ 0.232851 0.224697 0.392513 ] [ 0.008154 0.232851 0.892513 ] [ 0.224697 0.991846 0.892513 ] [ 0.775303 0.008154 0.392513 ] [ 0.991846 0.767149 0.392513 ] [ 0.767149 0.775303 0.892513 ] [ 0.767149 0.775303 0.607487 ] [ 0.991846 0.767149 0.107487 ] [ 0.775303 0.008154 0.107487 ] [ 0.224697 0.991846 0.607487 ] [ 0.008154 0.232851 0.607487 ] [ 0.232851 0.224697 0.107487 ] [ 0.478047 0.064324 0.25 ] [ 0.413723 0.478047 0.75 ] [ 0.064324 0.586277 0.75 ] [ 0.935676 0.413723 0.25 ] [ 0.586277 0.521953 0.25 ] [ 0.521953 0.935676 0.75 ] ] } "species" { "source-value" [ "Ti" "Ti" "Tl" "Tl" "Tl" "Tl" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 7.10262358782 "source-unit" "angstrom" } "c" { "source-value" 10.48469028 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.502128891333333 "source-unit" "eV" } }