{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3c1" } "basis-atom-coordinates" { "source-value" [ [ 0.670814 0.663029 0.076694 ] [ 0.007786 0.670814 0.923306 ] [ 0.007786 0.336971 0.423306 ] [ 0.992214 0.663029 0.576694 ] [ 0.992214 0.329186 0.076694 ] [ 0.336971 0.329186 0.576694 ] [ 0.663029 0.670814 0.423306 ] [ 0.336971 0.007786 0.076694 ] [ 0.663029 0.992214 0.923306 ] [ 0.329186 0.336971 0.923306 ] [ 0.670814 0.007786 0.576694 ] [ 0.329186 0.992214 0.423306 ] [ 0.850376 0.344198 0.799255 ] [ 0 0.176394 0.75 ] [ 0.506178 0.655802 0.700745 ] [ 0.176394 0.176394 0.25 ] [ 0.344198 0.850376 0.700745 ] [ 0.149624 0.655802 0.200745 ] [ 0.666667 0.333333 0.554153 ] [ 0.176394 0 0.75 ] [ 0.655802 0.506178 0.799255 ] [ 0.344198 0.493822 0.200745 ] [ 0.823606 0 0.25 ] [ 0 0 0.5 ] [ 0.850376 0.506178 0.299255 ] [ 0.333333 0.666667 0.445847 ] [ 0 0.823606 0.25 ] [ 0.823606 0.823606 0.75 ] [ 0.655802 0.149624 0.299255 ] [ 0.506178 0.850376 0.200745 ] [ 0.493822 0.149624 0.799255 ] [ 0.333333 0.666667 0.945847 ] [ 0.493822 0.344198 0.299255 ] [ 0 0 0 ] [ 0.666667 0.333333 0.054153 ] [ 0.149624 0.493822 0.700745 ] [ 0.175526 0.58357 0.053759 ] [ 0.096126 0.941129 0.380168 ] [ 0.941129 0.845003 0.619832 ] [ 0 0.504997 0.25 ] [ 0.248639 0.737317 0.830548 ] [ 0.262683 0.511322 0.830548 ] [ 0.591956 0.41643 0.446241 ] [ 0.751361 0.262683 0.169452 ] [ 0.845003 0.941129 0.880168 ] [ 0.504997 0.504997 0.75 ] [ 0.175526 0.591956 0.553759 ] [ 0.903874 0.845003 0.119832 ] [ 0.775649 0.674984 0.85442 ] [ 0.495003 0.495003 0.25 ] [ 0.41643 0.824474 0.553759 ] [ 0.58357 0.175526 0.446241 ] [ 0.495003 0 0.75 ] [ 0.058871 0.154997 0.380168 ] [ 0.591956 0.175526 0.946241 ] [ 0.58357 0.408044 0.946241 ] [ 0.824474 0.408044 0.446241 ] [ 0.224351 0.899335 0.64558 ] [ 0.775649 0.100665 0.35442 ] [ 0 0.495003 0.75 ] [ 0.488678 0.737317 0.330548 ] [ 0.154997 0.096126 0.619832 ] [ 0.674984 0.775649 0.64558 ] [ 0.408044 0.824474 0.053759 ] [ 0.100665 0.325016 0.64558 ] [ 0.751361 0.488678 0.669452 ] [ 0.504997 0 0.25 ] [ 0.845003 0.903874 0.380168 ] [ 0.941129 0.096126 0.119832 ] [ 0.325016 0.224351 0.35442 ] [ 0.824474 0.41643 0.946241 ] [ 0.511322 0.248639 0.169452 ] [ 0.903874 0.058871 0.619832 ] [ 0.248639 0.511322 0.330548 ] [ 0.154997 0.058871 0.119832 ] [ 0.511322 0.262683 0.669452 ] [ 0.096126 0.154997 0.880168 ] [ 0.058871 0.903874 0.880168 ] [ 0.408044 0.58357 0.553759 ] [ 0.899335 0.674984 0.35442 ] [ 0.488678 0.751361 0.830548 ] [ 0.41643 0.591956 0.053759 ] [ 0.100665 0.775649 0.14558 ] [ 0.674984 0.899335 0.14558 ] [ 0.262683 0.751361 0.330548 ] [ 0.899335 0.224351 0.85442 ] [ 0.737317 0.488678 0.169452 ] [ 0.224351 0.325016 0.14558 ] [ 0.325016 0.100665 0.85442 ] [ 0.737317 0.248639 0.669452 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "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" ] } "a" { "source-value" 11.4757503039 "source-unit" "angstrom" } "c" { "source-value" 9.83791246 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.098667034555556 "source-unit" "eV" } }