{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc" } "basis-atom-coordinates" { "source-value" [ [ 0.680455 0.971804 0.066821 ] [ 0.708902 0.003671 0.308069 ] [ 0.680455 0.028196 0.566821 ] [ 0.708902 0.996329 0.808069 ] [ 0.314866 0.987626 0.430049 ] [ 0.282646 0.984301 0.191563 ] [ 0.314866 0.012374 0.930049 ] [ 0.282646 0.015699 0.691563 ] [ 0.217283 0.524869 0.307993 ] [ 0.180727 0.516102 0.069135 ] [ 0.217283 0.475131 0.807993 ] [ 0.180727 0.483898 0.569135 ] [ 0.796111 0.519713 0.193341 ] [ 0.82048 0.544897 0.433037 ] [ 0.796111 0.480287 0.693341 ] [ 0.82048 0.455103 0.933037 ] [ 0.977339 0.795052 0.131783 ] [ 0.983249 0.813568 0.247218 ] [ 0.992466 0.809004 0.372732 ] [ 0.977339 0.204948 0.631783 ] [ 0.983249 0.186432 0.747218 ] [ 0.890661 0.70232 0.00591 ] [ 0.992466 0.190996 0.872732 ] [ 0.847046 0.334213 0.108355 ] [ 0.890661 0.29768 0.50591 ] [ 0.84076 0.40118 0.29169 ] [ 0.847046 0.665787 0.608355 ] [ 0.84076 0.59882 0.79169 ] [ 0.647208 0.162759 0.204048 ] [ 0.650695 0.212512 0.400699 ] [ 0.647208 0.837241 0.704048 ] [ 0.650695 0.787488 0.900699 ] [ 0.588504 0.742572 0.488398 ] [ 0.509942 0.677812 0.133455 ] [ 0.515418 0.691046 0.247637 ] [ 0.528107 0.697358 0.372377 ] [ 0.588504 0.257428 0.988398 ] [ 0.509942 0.322188 0.633455 ] [ 0.515418 0.308954 0.747637 ] [ 0.528107 0.302642 0.872377 ] [ 0.399151 0.762918 0.009905 ] [ 0.399151 0.237082 0.509905 ] [ 0.343609 0.14934 0.099154 ] [ 0.322354 0.108407 0.301382 ] [ 0.343609 0.85066 0.599154 ] [ 0.322354 0.891593 0.801382 ] [ 0.146196 0.3952 0.202384 ] [ 0.122086 0.357056 0.401568 ] [ 0.146196 0.6048 0.702384 ] [ 0.122086 0.642944 0.901568 ] [ 0.063001 0.755094 0.489483 ] [ 0.063001 0.244906 0.989483 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 8.1008838 "source-unit" "angstrom" } "b" { "source-value" 7.53896065 "source-unit" "angstrom" } "c" { "source-value" 31.53521202 "source-unit" "angstrom" } "beta" { "source-value" 92.06204057 "source-unit" "degree" } }