{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.012991 0.5 0.877269 ] [ 0.129456 0 0.103498 ] [ 0.3453 0.5 0.396782 ] [ 0.870544 0 0.896502 ] [ 0.987009 0.5 0.122731 ] [ 0.6547 0.5 0.603218 ] [ 0.996006 0.5 0.408517 ] [ 0.003994 0.5 0.591483 ] [ 0.512991 0 0.877269 ] [ 0.629456 0.5 0.103498 ] [ 0.8453 0 0.396782 ] [ 0.370544 0.5 0.896502 ] [ 0.487009 0 0.122731 ] [ 0.1547 0 0.603218 ] [ 0.496006 0 0.408517 ] [ 0.503994 0 0.591483 ] [ 0.004266 0 0.952895 ] [ 0 0.315768 0 ] [ 0 0.684232 0 ] [ 0.995734 0 0.047105 ] [ 0.504266 0.5 0.952895 ] [ 0.5 0.815768 0 ] [ 0.5 0.184232 0 ] [ 0.495734 0.5 0.047105 ] [ 0.536224 0.5 0.52395 ] [ 0.463776 0.5 0.47605 ] [ 0.036224 0 0.52395 ] [ 0.963776 0 0.47605 ] [ 0.018522 0 0.740285 ] [ 0.161876 0.5 0.25591 ] [ 0.838209 0.5 0.516796 ] [ 0.981478 0 0.259715 ] [ 0.161791 0.5 0.483204 ] [ 0.677454 0 0.746775 ] [ 0.181969 0.5 0.023556 ] [ 0.322546 0 0.253225 ] [ 0.838124 0.5 0.74409 ] [ 0.818031 0.5 0.976444 ] [ 0.518522 0.5 0.740285 ] [ 0.661876 0 0.25591 ] [ 0.338209 0 0.516796 ] [ 0.481478 0.5 0.259715 ] [ 0.661791 0 0.483204 ] [ 0.177454 0.5 0.746775 ] [ 0.681969 0 0.023556 ] [ 0.822546 0.5 0.253225 ] [ 0.338124 0 0.74409 ] [ 0.318031 0 0.976444 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "La" "B" "B" "B" "B" "B" "B" "B" "B" "C" "C" "C" "C" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 23.83068216 "source-unit" "angstrom" } "b" { "source-value" 4.31023811 "source-unit" "angstrom" } "c" { "source-value" 19.18562238 "source-unit" "angstrom" } "beta" { "source-value" 125.89979442 "source-unit" "degree" } }