{ "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" [ [ 0.004312 0.379133 0.750952 ] [ 0.495688 0.879133 0.249048 ] [ 0.995688 0.620867 0.249048 ] [ 0.504312 0.120867 0.750952 ] [ 0.123461 0.028277 0.933913 ] [ 0.376539 0.528277 0.066087 ] [ 0.876539 0.971723 0.066087 ] [ 0.623461 0.471723 0.933913 ] [ 0.248121 0.181319 0.117819 ] [ 0.251879 0.681319 0.882181 ] [ 0.751879 0.818681 0.882181 ] [ 0.748121 0.318681 0.117819 ] [ 0.665535 0.229645 0.372386 ] [ 0.834465 0.729645 0.627614 ] [ 0.334465 0.770355 0.627614 ] [ 0.165535 0.270355 0.372386 ] [ 0.871594 0.088188 0.467286 ] [ 0.628406 0.588188 0.532714 ] [ 0.128406 0.911812 0.532714 ] [ 0.371594 0.411812 0.467286 ] [ 0.255346 0.119056 0.97553 ] [ 0.244654 0.619056 0.02447 ] [ 0.744654 0.880944 0.02447 ] [ 0.755346 0.380944 0.97553 ] [ 0.731768 0.137032 0.498592 ] [ 0.768232 0.637032 0.501408 ] [ 0.268232 0.862968 0.501408 ] [ 0.231768 0.362968 0.498592 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 6.30853203496 "source-unit" "angstrom" } "b" { "source-value" 7.32860544 "source-unit" "angstrom" } "c" { "source-value" 6.3603551271 "source-unit" "angstrom" } "beta" { "source-value" 109.393831178 "source-unit" "degree" } }