{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.508587 0.013722 0.748508 ] [ 0.498735 0.228139 0.25249 ] [ 0.998735 0.271861 0.74751 ] [ 0.008587 0.486278 0.251492 ] [ 0.491413 0.513722 0.751492 ] [ 0.501265 0.728139 0.24751 ] [ 0.001265 0.771861 0.75249 ] [ 0.991413 0.986278 0.248508 ] [ 0.950547 0.008918 0.610215 ] [ 0.67877 0.277813 0.882079 ] [ 0.831997 0.251771 0.381176 ] [ 0.331997 0.248229 0.618824 ] [ 0.17877 0.222187 0.117921 ] [ 0.450547 0.491082 0.389785 ] [ 0.049453 0.508918 0.889785 ] [ 0.32123 0.777813 0.617921 ] [ 0.168003 0.751771 0.118824 ] [ 0.668003 0.748229 0.881176 ] [ 0.82123 0.722187 0.382079 ] [ 0.549453 0.991082 0.110215 ] [ 0.202397 0.996194 0.954495 ] [ 0.702397 0.503806 0.045505 ] [ 0.797603 0.496194 0.545505 ] [ 0.297603 0.003806 0.454495 ] [ 0.186939 0.017332 0.862235 ] [ 0.888631 0.017842 0.676742 ] [ 0.359288 0.103935 0.999008 ] [ 0.438121 0.128978 0.49784 ] [ 0.176803 0.231602 0.189226 ] [ 0.825275 0.240644 0.309715 ] [ 0.325275 0.259356 0.690285 ] [ 0.676803 0.268398 0.810774 ] [ 0.938121 0.371022 0.50216 ] [ 0.859288 0.396065 0.000992 ] [ 0.388631 0.482158 0.323258 ] [ 0.686939 0.482668 0.137765 ] [ 0.813061 0.517332 0.637765 ] [ 0.111369 0.517842 0.823258 ] [ 0.640712 0.603935 0.500992 ] [ 0.561879 0.628978 0.00216 ] [ 0.823197 0.731602 0.310774 ] [ 0.174725 0.740644 0.190285 ] [ 0.674725 0.759356 0.809715 ] [ 0.323197 0.768398 0.689226 ] [ 0.061879 0.871022 0.99784 ] [ 0.140712 0.896065 0.499008 ] [ 0.611369 0.982158 0.176742 ] [ 0.313061 0.982668 0.362235 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "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" 5.66523376 "source-unit" "angstrom" } "b" { "source-value" 6.12857016 "source-unit" "angstrom" } "c" { "source-value" 13.79208295 "source-unit" "angstrom" } }