{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-3c1" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.552687 ] [ 0.666667 0.333333 0.052687 ] [ 0 0 0 ] [ 0.333333 0.666667 0.447313 ] [ 0.333333 0.666667 0.947313 ] [ 0 0 0.5 ] [ 0 0.655561 0.75 ] [ 0.344439 0.344439 0.75 ] [ 0 0.344439 0.25 ] [ 0.655561 0 0.75 ] [ 0.344439 0 0.25 ] [ 0.655561 0.655561 0.25 ] [ 0.141857 0.359358 0.617562 ] [ 0.782499 0.141857 0.382438 ] [ 0.217501 0.359358 0.117562 ] [ 0.217501 0.858143 0.617562 ] [ 0.858143 0.217501 0.882438 ] [ 0.141857 0.782499 0.117562 ] [ 0.640642 0.858143 0.117562 ] [ 0.359358 0.141857 0.882438 ] [ 0.858143 0.640642 0.382438 ] [ 0.782499 0.640642 0.882438 ] [ 0.359358 0.217501 0.382438 ] [ 0.640642 0.782499 0.617562 ] [ 0.076218 0.391647 0.557801 ] [ 0.904519 0.587811 0.320597 ] [ 0.904519 0.316708 0.820597 ] [ 0.316708 0.412189 0.179403 ] [ 0.923782 0.608353 0.442199 ] [ 0.095481 0.683292 0.179403 ] [ 0.076218 0.684571 0.057801 ] [ 0.683292 0.095481 0.320597 ] [ 0.316708 0.904519 0.679403 ] [ 0.608353 0.923782 0.057801 ] [ 0.587811 0.904519 0.179403 ] [ 0.095481 0.412189 0.679403 ] [ 0.412189 0.316708 0.320597 ] [ 0.315429 0.391647 0.057801 ] [ 0.391647 0.315429 0.442199 ] [ 0.986978 0.254718 0.380208 ] [ 0.26774 0.254718 0.880208 ] [ 0.745282 0.73226 0.380208 ] [ 0.684571 0.076218 0.442199 ] [ 0.683292 0.587811 0.820597 ] [ 0.254718 0.986978 0.119792 ] [ 0.013022 0.745282 0.619792 ] [ 0.923782 0.315429 0.942199 ] [ 0.254718 0.26774 0.619792 ] [ 0.684571 0.608353 0.942199 ] [ 0.391647 0.076218 0.942199 ] [ 0.745282 0.013022 0.880208 ] [ 0.73226 0.745282 0.119792 ] [ 0.608353 0.684571 0.557801 ] [ 0.013022 0.26774 0.119792 ] [ 0.587811 0.683292 0.679403 ] [ 0.73226 0.986978 0.619792 ] [ 0.986978 0.73226 0.880208 ] [ 0.26774 0.013022 0.380208 ] [ 0.315429 0.923782 0.557801 ] [ 0.412189 0.095481 0.820597 ] [ 0.333333 0.666667 0.797676 ] [ 0.666667 0.333333 0.702324 ] [ 0.333333 0.666667 0.297676 ] [ 0.666667 0.333333 0.202324 ] [ 0 0 0.25 ] [ 0 0 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.33928567421 "source-unit" "angstrom" } "c" { "source-value" 18.6559711 "source-unit" "angstrom" } }