{ "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" [ [ 0.761121 0.735291 0.429744 ] [ 0.238879 0.235291 0.070256 ] [ 0.238879 0.264709 0.570256 ] [ 0.761121 0.764709 0.929744 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.700512 0.141498 0.327753 ] [ 0.299488 0.641498 0.172247 ] [ 0.299488 0.858502 0.672247 ] [ 0.700512 0.358502 0.827753 ] [ 0.575345 0.967552 0.378838 ] [ 0.424655 0.467552 0.121162 ] [ 0.424655 0.032448 0.621162 ] [ 0.575345 0.532448 0.878838 ] [ 0.433158 0.213682 0.298296 ] [ 0.566842 0.713682 0.201704 ] [ 0.566842 0.786318 0.701704 ] [ 0.433158 0.286318 0.798296 ] [ 0.698696 0.063476 0.186153 ] [ 0.301304 0.563476 0.313847 ] [ 0.824128 0.190094 0.779671 ] [ 0.175872 0.690094 0.720329 ] [ 0.175872 0.809906 0.220329 ] [ 0.824128 0.309906 0.279671 ] [ 0.691151 0.282112 0.970005 ] [ 0.308849 0.782112 0.529995 ] [ 0.308849 0.717888 0.029995 ] [ 0.691151 0.217888 0.470005 ] [ 0.958432 0.441039 0.861592 ] [ 0.041568 0.941039 0.638408 ] [ 0.041568 0.558961 0.138408 ] [ 0.958432 0.058961 0.361592 ] [ 0.698696 0.436524 0.686153 ] [ 0.301304 0.936524 0.813847 ] ] } "species" { "source-value" [ "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "As" "As" "As" "As" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.11801194489 "source-unit" "angstrom" } "b" { "source-value" 8.78142084 "source-unit" "angstrom" } "c" { "source-value" 11.5634528293 "source-unit" "angstrom" } "beta" { "source-value" 92.34326669 "source-unit" "degree" } }