{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnca" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0 0.938767 ] [ 0.25 0.5 0.561233 ] [ 0.25 0 0.061233 ] [ 0.75 0.5 0.438767 ] [ 0.03461 0.364451 0.845116 ] [ 0.53461 0.135549 0.654884 ] [ 0.96539 0.864451 0.654884 ] [ 0.46539 0.635549 0.845116 ] [ 0.96539 0.635549 0.154884 ] [ 0.46539 0.864451 0.345116 ] [ 0.03461 0.135549 0.345116 ] [ 0.53461 0.364451 0.154884 ] [ 0.75 0 0.56741 ] [ 0.25 0.5 0.93259 ] [ 0.25 0 0.43259 ] [ 0.75 0.5 0.06741 ] [ 0.165222 0.300861 0.710591 ] [ 0.665222 0.199139 0.789409 ] [ 0.834778 0.800861 0.789409 ] [ 0.334778 0.699139 0.710591 ] [ 0.834778 0.699139 0.289409 ] [ 0.334778 0.800861 0.210591 ] [ 0.165222 0.199139 0.210591 ] [ 0.665222 0.300861 0.289409 ] [ 0.046571 0.344973 0.433611 ] [ 0.546571 0.155027 0.066389 ] [ 0.953429 0.844973 0.066389 ] [ 0.453429 0.655027 0.433611 ] [ 0.953429 0.655027 0.566389 ] [ 0.453429 0.844973 0.933611 ] [ 0.046571 0.155027 0.933611 ] [ 0.546571 0.344973 0.566389 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 6.18394998 "source-unit" "angstrom" } "b" { "source-value" 6.91977231 "source-unit" "angstrom" } "c" { "source-value" 10.61152635 "source-unit" "angstrom" } }