{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.109655 0.75 ] [ 0 0.890345 0.25 ] [ 0.5 0.609655 0.75 ] [ 0.5 0.390345 0.25 ] [ 0.939069 0.82529 0.779446 ] [ 0.060931 0.82529 0.720554 ] [ 0.060931 0.17471 0.220554 ] [ 0.939069 0.17471 0.279446 ] [ 0.786457 0.117283 0.95472 ] [ 0.213543 0.117283 0.54528 ] [ 0.213543 0.882717 0.04528 ] [ 0.786457 0.882717 0.45472 ] [ 0.977263 0.388434 0.848754 ] [ 0.022737 0.388434 0.651246 ] [ 0.022737 0.611566 0.151246 ] [ 0.977263 0.611566 0.348754 ] [ 0.833726 0.713167 0.876418 ] [ 0.166274 0.713167 0.623582 ] [ 0.166274 0.286833 0.123582 ] [ 0.833726 0.286833 0.376418 ] [ 0.248793 0.351122 0.897443 ] [ 0.751207 0.351122 0.602557 ] [ 0.751207 0.648878 0.102557 ] [ 0.248793 0.648878 0.397443 ] [ 0.439069 0.32529 0.779446 ] [ 0.560931 0.32529 0.720554 ] [ 0.560931 0.67471 0.220554 ] [ 0.439069 0.67471 0.279446 ] [ 0.286457 0.617283 0.95472 ] [ 0.713543 0.617283 0.54528 ] [ 0.713543 0.382717 0.04528 ] [ 0.286457 0.382717 0.45472 ] [ 0.477263 0.888434 0.848754 ] [ 0.522737 0.888434 0.651246 ] [ 0.522737 0.111566 0.151246 ] [ 0.477263 0.111566 0.348754 ] [ 0.333726 0.213167 0.876418 ] [ 0.666274 0.213167 0.623582 ] [ 0.666274 0.786833 0.123582 ] [ 0.333726 0.786833 0.376418 ] [ 0.748793 0.851122 0.897443 ] [ 0.251207 0.851122 0.602557 ] [ 0.251207 0.148878 0.102557 ] [ 0.748793 0.148878 0.397443 ] [ 0.863785 0.961435 0.865279 ] [ 0.136215 0.961435 0.634721 ] [ 0.136215 0.038565 0.134721 ] [ 0.863785 0.038565 0.365279 ] [ 0.887479 0.260464 0.910959 ] [ 0.112521 0.260464 0.589041 ] [ 0.112521 0.739536 0.089041 ] [ 0.887479 0.739536 0.410959 ] [ 0.363785 0.461435 0.865279 ] [ 0.636215 0.461435 0.634721 ] [ 0.636215 0.538565 0.134721 ] [ 0.363785 0.538565 0.365279 ] [ 0.387479 0.760464 0.910959 ] [ 0.612521 0.760464 0.589041 ] [ 0.612521 0.239536 0.089041 ] [ 0.387479 0.239536 0.410959 ] [ 0.86707 0.420358 0.019414 ] [ 0.13293 0.420358 0.480586 ] [ 0.13293 0.579642 0.980586 ] [ 0.86707 0.579642 0.519414 ] [ 0.36707 0.920358 0.019414 ] [ 0.63293 0.920358 0.480586 ] [ 0.63293 0.079642 0.980586 ] [ 0.36707 0.079642 0.519414 ] [ 0.932194 0.945692 0.809371 ] [ 0.067806 0.945692 0.690629 ] [ 0.067806 0.054308 0.190629 ] [ 0.932194 0.054308 0.309371 ] [ 0.840225 0.113095 0.909319 ] [ 0.159775 0.113095 0.590681 ] [ 0.159775 0.886905 0.090681 ] [ 0.840225 0.886905 0.409319 ] [ 0.946533 0.272934 0.834659 ] [ 0.053467 0.272934 0.665341 ] [ 0.053467 0.727066 0.165341 ] [ 0.946533 0.727066 0.334659 ] [ 0.813572 0.831436 0.889079 ] [ 0.186428 0.831436 0.610921 ] [ 0.186428 0.168564 0.110921 ] [ 0.813572 0.168564 0.389079 ] [ 0.432194 0.445692 0.809371 ] [ 0.567806 0.445692 0.690629 ] [ 0.567806 0.554308 0.190629 ] [ 0.432194 0.554308 0.309371 ] [ 0.340225 0.613095 0.909319 ] [ 0.659775 0.613095 0.590681 ] [ 0.659775 0.386905 0.090681 ] [ 0.340225 0.386905 0.409319 ] [ 0.446533 0.772934 0.834659 ] [ 0.553467 0.772934 0.665341 ] [ 0.553467 0.227066 0.165341 ] [ 0.446533 0.227066 0.334659 ] [ 0.313572 0.331436 0.889079 ] [ 0.686428 0.331436 0.610921 ] [ 0.686428 0.668564 0.110921 ] [ 0.313572 0.668564 0.389079 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.97826644 "source-unit" "angstrom" } "b" { "source-value" 8.06618638 "source-unit" "angstrom" } "c" { "source-value" 9.20461949 "source-unit" "angstrom" } "beta" { "source-value" 111.24309283 "source-unit" "degree" } }