{ "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" [ [ 0.88505 0.34351 0.612254 ] [ 0.11495 0.84351 0.887746 ] [ 0.11495 0.65649 0.387746 ] [ 0.88505 0.15649 0.112254 ] [ 0.612929 0.454156 0.814372 ] [ 0.387071 0.954156 0.685628 ] [ 0.387071 0.545844 0.185628 ] [ 0.612929 0.045844 0.314372 ] [ 0.032333 0.220329 0.623406 ] [ 0.967667 0.720329 0.876594 ] [ 0.967667 0.779671 0.376594 ] [ 0.032333 0.279671 0.123406 ] [ 0.202774 0.313475 0.790154 ] [ 0.797226 0.813475 0.709846 ] [ 0.797226 0.686525 0.209846 ] [ 0.202774 0.186525 0.290154 ] [ 0.717896 0.017682 0.756232 ] [ 0.282104 0.517682 0.743768 ] [ 0.282104 0.982318 0.243768 ] [ 0.717896 0.482318 0.256232 ] [ 0.464709 0.028614 0.173363 ] [ 0.535291 0.528614 0.326637 ] [ 0.535291 0.971386 0.826637 ] [ 0.464709 0.471386 0.673363 ] [ 0.78124 0.429917 0.600627 ] [ 0.21876 0.929917 0.899373 ] [ 0.21876 0.570083 0.399373 ] [ 0.78124 0.070083 0.100627 ] [ 0.719962 0.441692 0.910348 ] [ 0.280038 0.941692 0.589652 ] [ 0.280038 0.558308 0.089652 ] [ 0.719962 0.058308 0.410348 ] ] } "species" { "source-value" [ "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.16678259082 "source-unit" "angstrom" } "b" { "source-value" 8.51036158 "source-unit" "angstrom" } "c" { "source-value" 11.021856274 "source-unit" "angstrom" } "beta" { "source-value" 110.100637528 "source-unit" "degree" } }