{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pn2_1a" } "basis-atom-coordinates" { "source-value" [ [ 0.000059 0.999987 0.125256 ] [ 0.499952 0.999991 0.375256 ] [ 0.709481 0.973201 0.015537 ] [ 0.789971 0.973459 0.765431 ] [ 0.710198 0.973913 0.515279 ] [ 0.790313 0.973536 0.265384 ] [ 0.281046 0.789838 0.1117 ] [ 0.280692 0.790317 0.611751 ] [ 0.219357 0.790179 0.861669 ] [ 0.218917 0.789967 0.361778 ] [ 0.526309 0.780625 0.730117 ] [ 0.973319 0.78074 0.979891 ] [ 0.526778 0.781204 0.229728 ] [ 0.973505 0.781083 0.479986 ] [ 0.473505 0.718917 0.979986 ] [ 0.026778 0.718796 0.729728 ] [ 0.026309 0.719375 0.230117 ] [ 0.473319 0.71926 0.479891 ] [ 0.781046 0.710162 0.6117 ] [ 0.780692 0.709683 0.111751 ] [ 0.718917 0.710033 0.861778 ] [ 0.719357 0.709821 0.361669 ] [ 0.210198 0.526087 0.015279 ] [ 0.209481 0.526799 0.515537 ] [ 0.289971 0.526541 0.265431 ] [ 0.290313 0.526464 0.765384 ] [ 0.499972 0.499994 0.375001 ] [ 0.999952 0.500009 0.875256 ] [ 0.499952 0.499991 0.124744 ] [ 0.999972 0.500006 0.624999 ] [ 0.000059 0.499987 0.374744 ] [ 0.500059 0.500013 0.625256 ] [ 0.710198 0.473913 0.984721 ] [ 0.709481 0.473201 0.484463 ] [ 0.789971 0.473459 0.734569 ] [ 0.790313 0.473536 0.234616 ] [ 0.280692 0.290317 0.888249 ] [ 0.219357 0.290179 0.638331 ] [ 0.281046 0.289838 0.3883 ] [ 0.218917 0.289967 0.138222 ] [ 0.973505 0.281083 0.020014 ] [ 0.526309 0.280625 0.769883 ] [ 0.973319 0.28074 0.520109 ] [ 0.526778 0.281204 0.270272 ] [ 0.026778 0.218796 0.770272 ] [ 0.473319 0.21926 0.020109 ] [ 0.026309 0.219375 0.269883 ] [ 0.473505 0.218917 0.520014 ] [ 0.781046 0.210162 0.8883 ] [ 0.718917 0.210033 0.638222 ] [ 0.780692 0.209683 0.388249 ] [ 0.719357 0.209821 0.138331 ] [ 0.290313 0.026464 0.734616 ] [ 0.209481 0.026799 0.984463 ] [ 0.289971 0.026541 0.234569 ] [ 0.210198 0.026087 0.484721 ] [ 0.999952 0.000009 0.624744 ] [ 0.500059 0.000013 0.874744 ] [ 0.499972 0.999994 0.124999 ] [ 0.999972 0.000006 0.875001 ] [ 0.332978 0.832855 0.708555 ] [ 0.167489 0.832495 0.958713 ] [ 0.167148 0.833006 0.458557 ] [ 0.332469 0.832676 0.208723 ] [ 0.718658 0.781307 0.765708 ] [ 0.719036 0.781192 0.265518 ] [ 0.781006 0.780989 0.01557 ] [ 0.781321 0.781522 0.515622 ] [ 0.219036 0.718808 0.765518 ] [ 0.281321 0.718478 0.015622 ] [ 0.218658 0.718693 0.265708 ] [ 0.281006 0.719011 0.51557 ] [ 0.832469 0.667324 0.708723 ] [ 0.832978 0.667145 0.208555 ] [ 0.667148 0.666994 0.958557 ] [ 0.667489 0.667505 0.458713 ] [ 0.332978 0.332855 0.791445 ] [ 0.167148 0.333006 0.041443 ] [ 0.167489 0.332495 0.541287 ] [ 0.332469 0.332676 0.291277 ] [ 0.781321 0.281522 0.984378 ] [ 0.718658 0.281307 0.734292 ] [ 0.781006 0.280989 0.48443 ] [ 0.719036 0.281192 0.234482 ] [ 0.219036 0.218808 0.734482 ] [ 0.281006 0.219011 0.98443 ] [ 0.218658 0.218693 0.234292 ] [ 0.281321 0.218478 0.484378 ] [ 0.832469 0.167324 0.791277 ] [ 0.667489 0.167505 0.041287 ] [ 0.667148 0.166994 0.541443 ] [ 0.832978 0.167145 0.291445 ] [ 0.711235 0.965648 0.895893 ] [ 0.713427 0.965736 0.395604 ] [ 0.786639 0.965899 0.64571 ] [ 0.788736 0.965499 0.145789 ] [ 0.465428 0.958471 0.980697 ] [ 0.034482 0.958307 0.730697 ] [ 0.033976 0.958658 0.231558 ] [ 0.466129 0.958473 0.481555 ] [ 0.458411 0.786635 0.858017 ] [ 0.041273 0.786751 0.107951 ] [ 0.458545 0.788882 0.357774 ] [ 0.041758 0.788769 0.607828 ] [ 0.958545 0.711118 0.857774 ] [ 0.541273 0.713249 0.607951 ] [ 0.541758 0.711231 0.107828 ] [ 0.958411 0.713365 0.358017 ] [ 0.966129 0.541527 0.981555 ] [ 0.965428 0.541529 0.480697 ] [ 0.533976 0.541342 0.731558 ] [ 0.534482 0.541693 0.230697 ] [ 0.288736 0.534501 0.645789 ] [ 0.213427 0.534264 0.895604 ] [ 0.286639 0.534101 0.14571 ] [ 0.211235 0.534352 0.395893 ] [ 0.786639 0.465899 0.85429 ] [ 0.713427 0.465736 0.104396 ] [ 0.788736 0.465499 0.354211 ] [ 0.711235 0.465648 0.604107 ] [ 0.466129 0.458473 0.018445 ] [ 0.465428 0.458471 0.519303 ] [ 0.034482 0.458307 0.769303 ] [ 0.033976 0.458658 0.268442 ] [ 0.458411 0.286635 0.641983 ] [ 0.458545 0.288882 0.142226 ] [ 0.041758 0.288769 0.892172 ] [ 0.041273 0.286751 0.392049 ] [ 0.958545 0.211118 0.642226 ] [ 0.541273 0.213249 0.892049 ] [ 0.958411 0.213365 0.141983 ] [ 0.541758 0.211231 0.392172 ] [ 0.965428 0.041529 0.019303 ] [ 0.533976 0.041342 0.768442 ] [ 0.966129 0.041527 0.518445 ] [ 0.534482 0.041693 0.269303 ] [ 0.211235 0.034352 0.104107 ] [ 0.213427 0.034264 0.604396 ] [ 0.288736 0.034501 0.854211 ] [ 0.286639 0.034101 0.35429 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.53974998 "source-unit" "angstrom" } "b" { "source-value" 12.55112808 "source-unit" "angstrom" } "c" { "source-value" 25.06789212 "source-unit" "angstrom" } }