{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.246476 0.368594 0.188042 ] [ 0.753524 0.868594 0.311958 ] [ 0.753524 0.631406 0.811958 ] [ 0.246476 0.131406 0.688042 ] [ 0.99668 0.048626 0.110516 ] [ 0.00332 0.548626 0.389484 ] [ 0.00332 0.951374 0.889484 ] [ 0.99668 0.451374 0.610516 ] [ 0.502606 0.05182 0.110631 ] [ 0.497394 0.55182 0.389369 ] [ 0.497394 0.94818 0.889369 ] [ 0.502606 0.44818 0.610631 ] [ 0.2495 0.240644 0.441636 ] [ 0.7505 0.740644 0.058364 ] [ 0.7505 0.759356 0.558364 ] [ 0.2495 0.259356 0.941636 ] [ 0.751745 0.368741 0.041629 ] [ 0.248255 0.868741 0.458371 ] [ 0.248255 0.631259 0.958371 ] [ 0.751745 0.131259 0.541629 ] [ 0.747428 0.225716 0.320745 ] [ 0.252572 0.725716 0.179255 ] [ 0.252572 0.774284 0.679255 ] [ 0.747428 0.274284 0.820745 ] [ 0.259453 0.065379 0.27435 ] [ 0.740547 0.565379 0.22565 ] [ 0.740547 0.934621 0.72565 ] [ 0.259453 0.434621 0.77435 ] [ 0.271887 0.468901 0.489273 ] [ 0.728113 0.968901 0.010727 ] [ 0.728113 0.531099 0.510727 ] [ 0.271887 0.031099 0.989273 ] [ 0.983981 0.273778 0.063912 ] [ 0.016019 0.773778 0.436088 ] [ 0.016019 0.726222 0.936088 ] [ 0.983981 0.226222 0.563912 ] [ 0.520166 0.272758 0.066209 ] [ 0.479834 0.772758 0.433791 ] [ 0.479834 0.727242 0.933791 ] [ 0.520166 0.227242 0.566209 ] [ 0.738978 0.106601 0.22277 ] [ 0.261022 0.606601 0.27723 ] [ 0.261022 0.893399 0.77723 ] [ 0.738978 0.393399 0.72277 ] [ 0.979384 0.32517 0.328339 ] [ 0.020616 0.82517 0.171661 ] [ 0.020616 0.67483 0.671661 ] [ 0.979384 0.17483 0.828339 ] [ 0.520694 0.331517 0.32995 ] [ 0.479306 0.831517 0.17005 ] [ 0.479306 0.668483 0.67005 ] [ 0.520694 0.168483 0.82995 ] [ 0.746203 0.099529 0.415774 ] [ 0.253797 0.599529 0.084226 ] [ 0.253797 0.900471 0.584226 ] [ 0.746203 0.400471 0.915774 ] [ 0.249017 0.026488 0.397226 ] [ 0.750983 0.526488 0.102774 ] [ 0.750983 0.973512 0.602774 ] [ 0.249017 0.473512 0.897226 ] [ 0.260985 0.109221 0.203753 ] [ 0.739015 0.609221 0.296247 ] [ 0.739015 0.890779 0.796247 ] [ 0.260985 0.390779 0.703753 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.9794851 "source-unit" "angstrom" } "b" { "source-value" 8.89644692 "source-unit" "angstrom" } "c" { "source-value" 13.10407834 "source-unit" "angstrom" } "beta" { "source-value" 90.40122481 "source-unit" "degree" } }