{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.000583 ] [ 0.666667 0.333333 0.999417 ] [ 0 0 0.333917 ] [ 0.333333 0.666667 0.33275 ] [ 0.666667 0.333333 0.66725 ] [ 0 0 0.666083 ] [ 0 0 0 ] [ 0.002596 0.635146 0.883361 ] [ 0.367451 0.002596 0.116639 ] [ 0.635146 0.632549 0.116639 ] [ 0.364854 0.367451 0.883361 ] [ 0.632549 0.997404 0.883361 ] [ 0.997404 0.364854 0.116639 ] [ 0.666667 0.333333 0.333333 ] [ 0.669263 0.968479 0.216695 ] [ 0.034117 0.33593 0.449972 ] [ 0.301812 0.965883 0.449972 ] [ 0.031521 0.700784 0.216695 ] [ 0.299216 0.330737 0.216695 ] [ 0.66407 0.698188 0.449972 ] [ 0.333333 0.666667 0.666667 ] [ 0.33593 0.301812 0.550028 ] [ 0.700784 0.669263 0.783305 ] [ 0.968479 0.299216 0.783305 ] [ 0.698188 0.034117 0.550028 ] [ 0.965883 0.66407 0.550028 ] [ 0.330737 0.031521 0.783305 ] [ 0.333333 0.666667 0.89987 ] [ 0.00642 0.739132 0.954671 ] [ 0.71367 0.987101 0.137384 ] [ 0.726569 0.71367 0.862616 ] [ 0.267289 0.00642 0.045329 ] [ 0.739132 0.732711 0.045329 ] [ 0.987101 0.273431 0.862616 ] [ 0.333333 0.666667 0.099682 ] [ 0.666667 0.333333 0.900318 ] [ 0.012899 0.726569 0.137384 ] [ 0.260868 0.267289 0.954671 ] [ 0.732711 0.99358 0.954671 ] [ 0.273431 0.28633 0.137384 ] [ 0.28633 0.012899 0.862616 ] [ 0.99358 0.260868 0.045329 ] [ 0.666667 0.333333 0.10013 ] [ 0 0 0.233204 ] [ 0.673087 0.072465 0.288004 ] [ 0.380337 0.320435 0.470717 ] [ 0.393235 0.047004 0.19595 ] [ 0.933955 0.339754 0.378662 ] [ 0.405798 0.066045 0.378662 ] [ 0.653768 0.606765 0.19595 ] [ 0 0 0.433016 ] [ 0.333333 0.666667 0.233651 ] [ 0.679565 0.059902 0.470717 ] [ 0.927535 0.600622 0.288004 ] [ 0.399378 0.326913 0.288004 ] [ 0.940098 0.619663 0.470717 ] [ 0.952996 0.346232 0.19595 ] [ 0.660246 0.594202 0.378662 ] [ 0.333333 0.666667 0.433463 ] [ 0.666667 0.333333 0.566537 ] [ 0.339754 0.405798 0.621338 ] [ 0.047004 0.653768 0.80405 ] [ 0.059902 0.380337 0.529283 ] [ 0.600622 0.673087 0.711996 ] [ 0.072465 0.399378 0.711996 ] [ 0.320435 0.940098 0.529283 ] [ 0.666667 0.333333 0.766349 ] [ 0 0 0.566984 ] [ 0.346232 0.393235 0.80405 ] [ 0.594202 0.933955 0.621338 ] [ 0.066045 0.660246 0.621338 ] [ 0.606765 0.952996 0.80405 ] [ 0.619663 0.679565 0.529283 ] [ 0.326913 0.927535 0.711996 ] [ 0 0 0.766796 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.46740789 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }