{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.219208 0.711524 0.885081 ] [ 0.219208 0.211524 0.614919 ] [ 0.719208 0.788476 0.885081 ] [ 0.924115 0.099936 0.546272 ] [ 0.719208 0.288476 0.614919 ] [ 0.280792 0.711524 0.385081 ] [ 0.924115 0.599936 0.953728 ] [ 0.575885 0.099936 0.046272 ] [ 0.280792 0.211524 0.114919 ] [ 0.424115 0.400064 0.546272 ] [ 0.780792 0.288476 0.114919 ] [ 0.575885 0.599936 0.453728 ] [ 0.424115 0.900064 0.953728 ] [ 0.075885 0.900064 0.453728 ] [ 0.780792 0.788476 0.385081 ] [ 0.075885 0.400064 0.046272 ] [ 0.455633 0.042187 0.299265 ] [ 0.204274 0.353777 0.39013 ] [ 0.559288 0.058946 0.245929 ] [ 0.455633 0.542187 0.200735 ] [ 0.00984 0.076509 0.952505 ] [ 0.198899 0.880232 0.204259 ] [ 0.043453 0.784308 0.198339 ] [ 0.704274 0.646223 0.10987 ] [ 0.947008 0.46489 0.693439 ] [ 0.801101 0.619768 0.704259 ] [ 0.955633 0.957813 0.200735 ] [ 0.050714 0.523759 0.42234 ] [ 0.99016 0.423491 0.452505 ] [ 0.567874 0.727874 0.103975 ] [ 0.295726 0.853777 0.60987 ] [ 0.067874 0.272126 0.396025 ] [ 0.301101 0.880232 0.704259 ] [ 0.567874 0.227874 0.396025 ] [ 0.949286 0.476241 0.57766 ] [ 0.208038 0.46951 0.3611 ] [ 0.059288 0.441054 0.245929 ] [ 0.704274 0.146223 0.39013 ] [ 0.940712 0.058946 0.745929 ] [ 0.957483 0.31816 0.366974 ] [ 0.544367 0.957813 0.700735 ] [ 0.542517 0.31816 0.866974 ] [ 0.544367 0.457813 0.799265 ] [ 0.440712 0.941054 0.754071 ] [ 0.447008 0.03511 0.693439 ] [ 0.204274 0.853777 0.10987 ] [ 0.698899 0.119768 0.295741 ] [ 0.50984 0.923491 0.547495 ] [ 0.795726 0.146223 0.89013 ] [ 0.801101 0.119768 0.795741 ] [ 0.456547 0.284308 0.801661 ] [ 0.432126 0.272126 0.896025 ] [ 0.457483 0.18184 0.366974 ] [ 0.457483 0.68184 0.133026 ] [ 0.456547 0.784308 0.698339 ] [ 0.698899 0.619768 0.204259 ] [ 0.947008 0.96489 0.806561 ] [ 0.49016 0.076509 0.452505 ] [ 0.301101 0.380232 0.795741 ] [ 0.295726 0.353777 0.89013 ] [ 0.043453 0.284308 0.301661 ] [ 0.449286 0.023759 0.57766 ] [ 0.614237 0.065142 0.465504 ] [ 0.198899 0.380232 0.295741 ] [ 0.550714 0.476241 0.07766 ] [ 0.955633 0.457813 0.299265 ] [ 0.432126 0.772126 0.603975 ] [ 0.114237 0.934858 0.034496 ] [ 0.940712 0.558946 0.754071 ] [ 0.050714 0.023759 0.07766 ] [ 0.49016 0.576509 0.047495 ] [ 0.791962 0.03049 0.8611 ] [ 0.956547 0.715692 0.698339 ] [ 0.440712 0.441054 0.745929 ] [ 0.044367 0.542187 0.700735 ] [ 0.044367 0.042187 0.799265 ] [ 0.385763 0.434858 0.965504 ] [ 0.614237 0.565142 0.034496 ] [ 0.542517 0.81816 0.633026 ] [ 0.291962 0.46951 0.8611 ] [ 0.059288 0.941054 0.254071 ] [ 0.559288 0.558946 0.254071 ] [ 0.552992 0.46489 0.193439 ] [ 0.932126 0.727874 0.603975 ] [ 0.114237 0.434858 0.465504 ] [ 0.543453 0.215692 0.301661 ] [ 0.791962 0.53049 0.6389 ] [ 0.50984 0.423491 0.952505 ] [ 0.99016 0.923491 0.047495 ] [ 0.042517 0.18184 0.866974 ] [ 0.708038 0.53049 0.1389 ] [ 0.949286 0.976241 0.92234 ] [ 0.052992 0.03511 0.193439 ] [ 0.795726 0.646223 0.60987 ] [ 0.291962 0.96951 0.6389 ] [ 0.208038 0.96951 0.1389 ] [ 0.067874 0.772126 0.103975 ] [ 0.385763 0.934858 0.534496 ] [ 0.550714 0.976241 0.42234 ] [ 0.956547 0.215692 0.801661 ] [ 0.447008 0.53511 0.806561 ] [ 0.00984 0.576509 0.547495 ] [ 0.543453 0.715692 0.198339 ] [ 0.052992 0.53511 0.306561 ] [ 0.708038 0.03049 0.3611 ] [ 0.885763 0.565142 0.534496 ] [ 0.957483 0.81816 0.133026 ] [ 0.042517 0.68184 0.633026 ] [ 0.449286 0.523759 0.92234 ] [ 0.552992 0.96489 0.306561 ] [ 0.932126 0.227874 0.896025 ] [ 0.885763 0.065142 0.965504 ] [ 0.055285 0.950557 0.070225 ] [ 0.1793 0.402396 0.35005 ] [ 0.6793 0.597604 0.14995 ] [ 0.055285 0.450557 0.429775 ] [ 0.532163 0.535535 0.201791 ] [ 0.967427 0.186422 0.855228 ] [ 0.467427 0.813578 0.644772 ] [ 0.3207 0.902396 0.64995 ] [ 0.532573 0.186422 0.355228 ] [ 0.532163 0.035535 0.298209 ] [ 0.8207 0.097604 0.85005 ] [ 0.555285 0.049443 0.429775 ] [ 0.532573 0.686422 0.144772 ] [ 0.444715 0.950557 0.570225 ] [ 0.032163 0.964465 0.201791 ] [ 0.555285 0.549443 0.070225 ] [ 0.467837 0.464465 0.798209 ] [ 0.032573 0.313578 0.355228 ] [ 0.1793 0.902396 0.14995 ] [ 0.944715 0.049443 0.929775 ] [ 0.6793 0.097604 0.35005 ] [ 0.967837 0.535535 0.701791 ] [ 0.467427 0.313578 0.855228 ] [ 0.944715 0.549443 0.570225 ] [ 0.8207 0.597604 0.64995 ] [ 0.032163 0.464465 0.298209 ] [ 0.967427 0.686422 0.644772 ] [ 0.967837 0.035535 0.798209 ] [ 0.444715 0.450557 0.929775 ] [ 0.467837 0.964465 0.701791 ] [ 0.3207 0.402396 0.85005 ] [ 0.032573 0.813578 0.144772 ] [ 0.748509 0.082731 0.615924 ] [ 0.256319 0.170146 0.47482 ] [ 0.254455 0.149068 0.250987 ] [ 0.504605 0.74454 0.88999 ] [ 0.245545 0.649068 0.749013 ] [ 0.256319 0.670146 0.02518 ] [ 0.251491 0.917269 0.384076 ] [ 0.743681 0.329854 0.97482 ] [ 0.751491 0.082731 0.115924 ] [ 0.550833 0.554835 0.599562 ] [ 0.245545 0.149068 0.750987 ] [ 0.254455 0.649068 0.249013 ] [ 0.004605 0.75546 0.88999 ] [ 0.504605 0.24454 0.61001 ] [ 0.050833 0.945165 0.599562 ] [ 0.949167 0.554835 0.099562 ] [ 0.449167 0.945165 0.099562 ] [ 0.949167 0.054835 0.400438 ] [ 0.251491 0.417269 0.115924 ] [ 0.550833 0.054835 0.900438 ] [ 0.449167 0.445165 0.400438 ] [ 0.995395 0.24454 0.11001 ] [ 0.756319 0.829854 0.02518 ] [ 0.995395 0.74454 0.38999 ] [ 0.243681 0.170146 0.97482 ] [ 0.745545 0.350932 0.750987 ] [ 0.050833 0.445165 0.900438 ] [ 0.243681 0.670146 0.52518 ] [ 0.754455 0.850932 0.249013 ] [ 0.248509 0.917269 0.884076 ] [ 0.495395 0.75546 0.38999 ] [ 0.248509 0.417269 0.615924 ] [ 0.754455 0.350932 0.250987 ] [ 0.743681 0.829854 0.52518 ] [ 0.495395 0.25546 0.11001 ] [ 0.004605 0.25546 0.61001 ] [ 0.748509 0.582731 0.884076 ] [ 0.756319 0.329854 0.47482 ] [ 0.751491 0.582731 0.384076 ] [ 0.745545 0.850932 0.749013 ] [ 0.574165 0.592713 0.142651 ] [ 0.074165 0.407287 0.357349 ] [ 0.425835 0.407287 0.857349 ] [ 0.925835 0.092713 0.857349 ] [ 0.925835 0.592713 0.642651 ] [ 0.574165 0.092713 0.357349 ] [ 0.425835 0.907287 0.642651 ] [ 0.074165 0.907287 0.142651 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "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" "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" "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" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "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" 14.26063338 "source-unit" "angstrom" } "b" { "source-value" 14.78457096 "source-unit" "angstrom" } "c" { "source-value" 18.57608113 "source-unit" "angstrom" } }