{ "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" [ [ 0.811467 0.388274 0.24503 ] [ 0.188533 0.888274 0.25497 ] [ 0.188533 0.611726 0.75497 ] [ 0.811467 0.111726 0.74503 ] [ 0.533104 0.282945 0.388436 ] [ 0.466896 0.782945 0.111564 ] [ 0.466896 0.717055 0.611564 ] [ 0.533104 0.217055 0.888436 ] [ 0.124885 0.251061 0.311961 ] [ 0.875115 0.751061 0.188039 ] [ 0.875115 0.748939 0.688039 ] [ 0.124885 0.248939 0.811961 ] [ 0.968579 0.664704 0.288121 ] [ 0.031421 0.164704 0.211879 ] [ 0.031421 0.335296 0.711879 ] [ 0.968579 0.835296 0.788121 ] [ 0.868438 0.377762 0.04345 ] [ 0.131562 0.877762 0.45655 ] [ 0.131562 0.622238 0.95655 ] [ 0.868438 0.122238 0.54345 ] [ 0.627858 0.641844 0.417471 ] [ 0.372142 0.141844 0.082529 ] [ 0.372142 0.358156 0.582529 ] [ 0.627858 0.858156 0.917471 ] [ 0.004793 0.502434 0.469765 ] [ 0.995207 0.002434 0.030235 ] [ 0.995207 0.497566 0.530235 ] [ 0.004793 0.997566 0.969765 ] [ 0.255677 0.489726 0.941167 ] [ 0.744323 0.989726 0.558833 ] [ 0.744323 0.510274 0.058833 ] [ 0.255677 0.010274 0.441167 ] [ 0.420824 0.6846 0.205519 ] [ 0.579176 0.1846 0.294481 ] [ 0.579176 0.3154 0.794481 ] [ 0.420824 0.8154 0.705519 ] [ 0.531202 0.068622 0.137078 ] [ 0.468798 0.568622 0.362922 ] [ 0.468798 0.931378 0.862922 ] [ 0.531202 0.431378 0.637078 ] [ 0.215108 0.207946 0.477132 ] [ 0.784892 0.707946 0.022868 ] [ 0.784892 0.792054 0.522868 ] [ 0.215108 0.292054 0.977132 ] [ 0.623887 0.268084 0.327424 ] [ 0.376113 0.768084 0.172576 ] [ 0.376113 0.731916 0.672576 ] [ 0.623887 0.231916 0.827424 ] [ 0.055597 0.259337 0.23428 ] [ 0.944403 0.759337 0.26572 ] [ 0.944403 0.740663 0.76572 ] [ 0.055597 0.240663 0.73428 ] [ 0.954809 0.518329 0.291307 ] [ 0.045191 0.018329 0.208693 ] [ 0.045191 0.481671 0.708693 ] [ 0.954809 0.981671 0.791307 ] [ 0.746091 0.416651 0.079167 ] [ 0.253909 0.916651 0.420833 ] [ 0.253909 0.583349 0.920833 ] [ 0.746091 0.083349 0.579167 ] ] } "species" { "source-value" [ "Co" "Co" "Co" "Co" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.02168893 "source-unit" "angstrom" } "b" { "source-value" 10.37952751 "source-unit" "angstrom" } "c" { "source-value" 12.29002564 "source-unit" "angstrom" } "beta" { "source-value" 96.55121587 "source-unit" "degree" } }