{ "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" [ [ 0.39661 0.663908 0.520339 ] [ 0.10339 0.163908 0.479661 ] [ 0.60339 0.336092 0.479661 ] [ 0.89661 0.836092 0.520339 ] [ 0.755986 0.861239 0.002796 ] [ 0.744014 0.361239 0.997204 ] [ 0.244014 0.138761 0.997204 ] [ 0.255986 0.638761 0.002796 ] [ 0.022451 0.464627 0.640173 ] [ 0.522451 0.035373 0.640173 ] [ 0.977549 0.535373 0.359827 ] [ 0.477549 0.964627 0.359827 ] [ 0.666713 0.599735 0.244039 ] [ 0.164013 0.399772 0.235718 ] [ 0.835987 0.600228 0.764282 ] [ 0.664013 0.100228 0.235718 ] [ 0.833287 0.099735 0.755961 ] [ 0.333287 0.400265 0.755961 ] [ 0.166713 0.900265 0.244039 ] [ 0.335987 0.899772 0.764282 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ge" "Ge" "Ge" "Ge" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.77369517 "source-unit" "angstrom" } "b" { "source-value" 9.82996181 "source-unit" "angstrom" } "c" { "source-value" 8.8696142 "source-unit" "angstrom" } "beta" { "source-value" 106.03916951 "source-unit" "degree" } }