{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.724508 0.002112 0.363319 ] [ 0.275492 0.502112 0.636681 ] [ 0.226702 0.503677 0.115709 ] [ 0.773298 0.003677 0.884291 ] [ 0.25029 0.99034 0.88905 ] [ 0.760665 0.50795 0.640119 ] [ 0.74971 0.49034 0.11095 ] [ 0.239335 0.00795 0.359881 ] [ 0.391581 0.07479 0.832866 ] [ 0.265946 0.251598 0.344928 ] [ 0.734054 0.751598 0.655072 ] [ 0.669715 0.346556 0.706978 ] [ 0.330285 0.846556 0.293022 ] [ 0.868462 0.647987 0.064991 ] [ 0.608419 0.57479 0.167134 ] [ 0.779052 0.246946 0.104404 ] [ 0.869696 0.428043 0.553081 ] [ 0.131538 0.147987 0.935009 ] [ 0.220948 0.746946 0.895596 ] [ 0.130304 0.928043 0.446919 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Ca" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.8289362576 "source-unit" "angstrom" } "b" { "source-value" 5.24419573 "source-unit" "angstrom" } "c" { "source-value" 8.766400682 "source-unit" "angstrom" } "beta" { "source-value" 108.687771439 "source-unit" "degree" } }