{ "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" [ [ 0.903779 0 0.486983 ] [ 0.096221 0 0.513017 ] [ 0.213309 0.5 0.054775 ] [ 0.786691 0.5 0.945225 ] [ 0.403779 0.5 0.486983 ] [ 0.596221 0.5 0.513017 ] [ 0.713309 0 0.054775 ] [ 0.286691 0 0.945225 ] [ 0.911591 0.5 0.224815 ] [ 0.088409 0.5 0.775185 ] [ 0.198276 0 0.337667 ] [ 0.801724 0 0.662333 ] [ 0 0 0 ] [ 0.411591 0 0.224815 ] [ 0.588409 0 0.775185 ] [ 0.698276 0.5 0.337667 ] [ 0.301724 0.5 0.662333 ] [ 0.5 0.5 0 ] [ 0.977783 0 0.366588 ] [ 0.022217 0 0.633412 ] [ 0.846564 0 0.028291 ] [ 0.153436 0 0.971709 ] [ 0.836025 0.5 0.496631 ] [ 0.163975 0.5 0.503369 ] [ 0.759267 0 0.239624 ] [ 0.240733 0 0.760376 ] [ 0.042847 0.5 0.165866 ] [ 0.957153 0.5 0.834134 ] [ 0.477783 0.5 0.366588 ] [ 0.522217 0.5 0.633412 ] [ 0.346564 0.5 0.028291 ] [ 0.653436 0.5 0.971709 ] [ 0.336025 0 0.496631 ] [ 0.663975 0 0.503369 ] [ 0.259267 0.5 0.239624 ] [ 0.740733 0.5 0.760376 ] [ 0.542847 0 0.165866 ] [ 0.457153 0 0.834134 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 17.5854491743 "source-unit" "angstrom" } "b" { "source-value" 3.90133691 "source-unit" "angstrom" } "c" { "source-value" 12.9125593705 "source-unit" "angstrom" } "beta" { "source-value" 107.401283262 "source-unit" "degree" } }