{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2cm" } "basis-atom-coordinates" { "source-value" [ [ 0.078467 0.051045 0.25 ] [ 0.921533 0.051045 0.75 ] [ 0.194439 0.37024 0.47529 ] [ 0.423666 0.609978 0.626591 ] [ 0.737278 0.373395 0.407223 ] [ 0.805561 0.37024 0.52471 ] [ 0.681147 0.528709 0.881542 ] [ 0.262722 0.373395 0.592777 ] [ 0.399901 0.744276 0.057203 ] [ 0.352152 0.178737 0.520465 ] [ 0.352152 0.178737 0.979535 ] [ 0.194439 0.37024 0.02471 ] [ 0.318853 0.528709 0.118458 ] [ 0.600099 0.744276 0.942797 ] [ 0.600099 0.744276 0.557203 ] [ 0.576334 0.609978 0.373409 ] [ 0.647848 0.178737 0.479535 ] [ 0.399901 0.744276 0.442797 ] [ 0.262722 0.373395 0.907223 ] [ 0.318853 0.528709 0.381542 ] [ 0.647848 0.178737 0.020465 ] [ 0.681147 0.528709 0.618458 ] [ 0.805561 0.37024 0.97529 ] [ 0.423666 0.609978 0.873409 ] [ 0.737278 0.373395 0.092777 ] [ 0.576334 0.609978 0.126591 ] [ 0.445007 0.596704 0.081528 ] [ 0.684864 0.336514 0.475933 ] [ 0.315136 0.336514 0.975933 ] [ 0.554993 0.596704 0.581528 ] [ 0.445007 0.596704 0.418472 ] [ 0.554993 0.596704 0.918472 ] [ 0.315136 0.336514 0.524067 ] [ 0.684864 0.336514 0.024067 ] [ 0.5 0.465156 0.5 ] [ 0.5 0.465156 0 ] [ 0.995198 0.377174 0.75 ] [ 0.041799 0.912858 0.624116 ] [ 0.958201 0.912858 0.375884 ] [ 0.958201 0.912858 0.124116 ] [ 0.004802 0.377174 0.25 ] [ 0.041799 0.912858 0.875884 ] [ 0.586894 0.016907 0.75 ] [ 0.413106 0.016907 0.25 ] ] } "species" { "source-value" [ "Fe" "Fe" "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" "N" "N" "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" 6.59656043278 "source-unit" "angstrom" } "b" { "source-value" 6.69862141376 "source-unit" "angstrom" } "c" { "source-value" 14.6694818124 "source-unit" "angstrom" } }