{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.714769 0.215618 0.454352 ] [ 0.285231 0.784382 0.545648 ] [ 0.285231 0.215618 0.045648 ] [ 0.714769 0.784382 0.954352 ] [ 0 0.901142 0.75 ] [ 0.5 0.629592 0.25 ] [ 0.5 0.370408 0.75 ] [ 0 0.098858 0.25 ] [ 0.165908 0.420793 0.12601 ] [ 0.539391 0.734263 0.59919 ] [ 0.781868 0.063007 0.911063 ] [ 0.781868 0.936993 0.411063 ] [ 0.460609 0.734263 0.90081 ] [ 0.834092 0.579207 0.87399 ] [ 0.834092 0.420793 0.37399 ] [ 0.203614 0.75003 0.365784 ] [ 0.218132 0.936993 0.088937 ] [ 0.203614 0.24997 0.865784 ] [ 0.165908 0.579207 0.62601 ] [ 0.796386 0.24997 0.634216 ] [ 0.539391 0.265737 0.09919 ] [ 0.796386 0.75003 0.134216 ] [ 0.218132 0.063007 0.588937 ] [ 0.460609 0.265737 0.40081 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Tl" "Tl" "Tl" "Tl" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.30641784368 "source-unit" "angstrom" } "b" { "source-value" 7.63355545 "source-unit" "angstrom" } "c" { "source-value" 13.3790118522 "source-unit" "angstrom" } "beta" { "source-value" 105.031082259 "source-unit" "degree" } }