{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1nb" } "basis-atom-coordinates" { "source-value" [ [ 0.906794 0.17606 0.739673 ] [ 0.406794 0.32394 0.239673 ] [ 0.406794 0.82394 0.260327 ] [ 0.906794 0.67606 0.760327 ] [ 0.630289 0.035598 0.872986 ] [ 0.630289 0.535598 0.627014 ] [ 0.140606 0.519496 0.877295 ] [ 0.130289 0.464402 0.372986 ] [ 0.640606 0.980504 0.377295 ] [ 0.640606 0.480504 0.122705 ] [ 0.140606 0.019496 0.622705 ] [ 0.130289 0.964402 0.127014 ] [ 0.139193 0.483891 0.630961 ] [ 0.84917 0.287172 0.534938 ] [ 0.645172 0.489606 0.87505 ] [ 0.877362 0.741396 0.253338 ] [ 0.145172 0.510394 0.12495 ] [ 0.377362 0.758604 0.753338 ] [ 0.84917 0.787172 0.965062 ] [ 0.877362 0.241396 0.246662 ] [ 0.645172 0.989606 0.62495 ] [ 0.377362 0.258604 0.746662 ] [ 0.411969 0.23249 0.454272 ] [ 0.911969 0.76751 0.545728 ] [ 0.34917 0.212828 0.034938 ] [ 0.145172 0.010394 0.37505 ] [ 0.139193 0.983891 0.869039 ] [ 0.34917 0.712828 0.465062 ] [ 0.639193 0.516109 0.369039 ] [ 0.911969 0.26751 0.954272 ] [ 0.639193 0.016109 0.130961 ] [ 0.411969 0.73249 0.045728 ] [ 0.070782 0.611409 0.674678 ] [ 0.770743 0.97985 0.311563 ] [ 0.685532 0.582473 0.098638 ] [ 0.092151 0.626262 0.851459 ] [ 0.404615 0.210958 0.151733 ] [ 0.976475 0.26861 0.065152 ] [ 0.258344 0.437088 0.303984 ] [ 0.139473 0.774067 0.745548 ] [ 0.752694 0.616016 0.8531 ] [ 0.623738 0.141673 0.897071 ] [ 0.206832 0.86295 0.912995 ] [ 0.639473 0.225933 0.254452 ] [ 0.515145 0.017347 0.315552 ] [ 0.773601 0.52039 0.5693 ] [ 0.611254 0.748274 0.761749 ] [ 0.123738 0.858327 0.102929 ] [ 0.761827 0.937554 0.436951 ] [ 0.788297 0.291375 0.423712 ] [ 0.507548 0.477085 0.058332 ] [ 0.04565 0.631499 0.10125 ] [ 0.270743 0.52015 0.811563 ] [ 0.685532 0.082473 0.401362 ] [ 0.642651 0.431128 0.653929 ] [ 0.493571 0.552235 0.687781 ] [ 0.788297 0.791375 0.076288 ] [ 0.770743 0.47985 0.188437 ] [ 0.515145 0.517347 0.184448 ] [ 0.476475 0.73139 0.934848 ] [ 0.185532 0.917527 0.598638 ] [ 0.54565 0.368501 0.89875 ] [ 0.354185 0.22883 0.337663 ] [ 0.288297 0.208625 0.923712 ] [ 0.070782 0.111409 0.825322 ] [ 0.592151 0.873738 0.351459 ] [ 0.976475 0.76861 0.434848 ] [ 0.258344 0.937088 0.196016 ] [ 0.008786 0.99061 0.060992 ] [ 0.761827 0.437554 0.063049 ] [ 0.008786 0.49061 0.439008 ] [ 0.123738 0.358327 0.397071 ] [ 0.758344 0.062912 0.803984 ] [ 0.142651 0.068872 0.153929 ] [ 0.904615 0.289042 0.651733 ] [ 0.273601 0.97961 0.0693 ] [ 0.273601 0.47961 0.4307 ] [ 0.261827 0.562446 0.936951 ] [ 0.288297 0.708625 0.576288 ] [ 0.092151 0.126262 0.648541 ] [ 0.54565 0.868501 0.60125 ] [ 0.04565 0.131499 0.39875 ] [ 0.252694 0.883984 0.3531 ] [ 0.404615 0.710958 0.348267 ] [ 0.611254 0.248274 0.738251 ] [ 0.007548 0.522915 0.941668 ] [ 0.015145 0.482653 0.815552 ] [ 0.261827 0.062446 0.563049 ] [ 0.706832 0.63705 0.412995 ] [ 0.706832 0.13705 0.087005 ] [ 0.758344 0.562912 0.696016 ] [ 0.993571 0.947765 0.187781 ] [ 0.270743 0.02015 0.688437 ] [ 0.773601 0.02039 0.9307 ] [ 0.139473 0.274067 0.754452 ] [ 0.854185 0.27117 0.837663 ] [ 0.508786 0.50939 0.560992 ] [ 0.570782 0.888591 0.174678 ] [ 0.507548 0.977085 0.441668 ] [ 0.493571 0.052235 0.812219 ] [ 0.623738 0.641673 0.602929 ] [ 0.142651 0.568872 0.346071 ] [ 0.111254 0.751726 0.261749 ] [ 0.111254 0.251726 0.238251 ] [ 0.252694 0.383984 0.1469 ] [ 0.639473 0.725933 0.245548 ] [ 0.007548 0.022915 0.558332 ] [ 0.752694 0.116016 0.6469 ] [ 0.476475 0.23139 0.565152 ] [ 0.904615 0.789042 0.848267 ] [ 0.570782 0.388591 0.325322 ] [ 0.993571 0.447765 0.312219 ] [ 0.642651 0.931128 0.846071 ] [ 0.508786 0.00939 0.939008 ] [ 0.015145 0.982653 0.684448 ] [ 0.185532 0.417527 0.901362 ] [ 0.854185 0.77117 0.662337 ] [ 0.206832 0.36295 0.587005 ] [ 0.354185 0.72883 0.162337 ] [ 0.592151 0.373738 0.148541 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "P" "P" "P" "P" "P" "P" "P" "P" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "Xe" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.77162403 "source-unit" "angstrom" } "b" { "source-value" 14.82101455 "source-unit" "angstrom" } "c" { "source-value" 17.70345482 "source-unit" "angstrom" } }