{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.204178 0.140206 0.34384 ] [ 0.704178 0.359794 0.15616 ] [ 0.795822 0.359794 0.84384 ] [ 0.295822 0.140206 0.65616 ] [ 0.795822 0.859794 0.65616 ] [ 0.295822 0.640206 0.84384 ] [ 0.204178 0.640206 0.15616 ] [ 0.704178 0.859794 0.34384 ] [ 0.145399 0.418869 0.011938 ] [ 0.645399 0.081131 0.488062 ] [ 0.854601 0.081131 0.511938 ] [ 0.354601 0.418869 0.988062 ] [ 0.854601 0.581131 0.988062 ] [ 0.354601 0.918869 0.511938 ] [ 0.145399 0.918869 0.488062 ] [ 0.645399 0.581131 0.011938 ] [ 0.239139 0.359471 0.219469 ] [ 0.739139 0.140529 0.280531 ] [ 0.760861 0.140529 0.719469 ] [ 0.260861 0.359471 0.780531 ] [ 0.760861 0.640529 0.780531 ] [ 0.260861 0.859471 0.719469 ] [ 0.239139 0.859471 0.280531 ] [ 0.739139 0.640529 0.219469 ] [ 0.259543 0.267897 0.140099 ] [ 0.759543 0.232103 0.359901 ] [ 0.740457 0.232103 0.640099 ] [ 0.240457 0.267897 0.859901 ] [ 0.740457 0.732103 0.859901 ] [ 0.240457 0.767897 0.640099 ] [ 0.259543 0.767897 0.359901 ] [ 0.759543 0.732103 0.140099 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.499704 0.166013 0.979804 ] [ 0.999704 0.333987 0.520196 ] [ 0.500296 0.333987 0.479804 ] [ 0.000296 0.166013 0.020196 ] [ 0.500296 0.833987 0.020196 ] [ 0.000296 0.666013 0.479804 ] [ 0.499704 0.666013 0.520196 ] [ 0.999704 0.833987 0.979804 ] [ 0.515946 0.024288 0.145789 ] [ 0.015946 0.475712 0.354211 ] [ 0.484054 0.475712 0.645789 ] [ 0.984054 0.024288 0.854211 ] [ 0.484054 0.975712 0.854211 ] [ 0.984054 0.524288 0.645789 ] [ 0.515946 0.524288 0.354211 ] [ 0.015946 0.975712 0.145789 ] [ 0.498986 0.264336 0.970007 ] [ 0.998986 0.235664 0.529993 ] [ 0.501014 0.235664 0.470007 ] [ 0.001014 0.264336 0.029993 ] [ 0.501014 0.735664 0.029993 ] [ 0.001014 0.764336 0.470007 ] [ 0.498986 0.764336 0.529993 ] [ 0.998986 0.735664 0.970007 ] [ 0.526694 0.038687 0.231962 ] [ 0.026694 0.461313 0.268038 ] [ 0.473306 0.461313 0.731962 ] [ 0.973306 0.038687 0.768038 ] [ 0.473306 0.961313 0.768038 ] [ 0.973306 0.538687 0.731962 ] [ 0.526694 0.538687 0.268038 ] [ 0.026694 0.961313 0.231962 ] [ 0.25 0.472408 0 ] [ 0.75 0.027592 0.5 ] [ 0.75 0.527592 0 ] [ 0.25 0.972408 0.5 ] [ 0.321572 0.295735 0.199913 ] [ 0.821572 0.204265 0.300087 ] [ 0.678428 0.204265 0.699913 ] [ 0.178428 0.295735 0.800087 ] [ 0.678428 0.704265 0.800087 ] [ 0.178428 0.795735 0.699913 ] [ 0.321572 0.795735 0.300087 ] [ 0.821572 0.704265 0.199913 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Pt" "Pt" "Pt" "Pt" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 6.98029472 "source-unit" "angstrom" } "b" { "source-value" 11.88421319 "source-unit" "angstrom" } "c" { "source-value" 13.48519761 "source-unit" "angstrom" } }