{ "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" [ [ 0.238473 0 0.762361 ] [ 0.5 0.808511 0.5 ] [ 0 0.1895 0 ] [ 0.5 0.191489 0.5 ] [ 0.761527 0 0.237639 ] [ 0 0.8105 0 ] [ 0.738473 0.5 0.762361 ] [ 0 0.308511 0.5 ] [ 0.5 0.6895 0 ] [ 0 0.691489 0.5 ] [ 0.261527 0.5 0.237639 ] [ 0.5 0.3105 0 ] [ 0.270521 0 0.270663 ] [ 0.729479 0 0.729337 ] [ 0.770521 0.5 0.270663 ] [ 0.229479 0.5 0.729337 ] [ 0.580882 0.871603 0.918823 ] [ 0.580882 0.128397 0.918823 ] [ 0.419118 0.871603 0.081177 ] [ 0.419118 0.128397 0.081177 ] [ 0.918718 0.127374 0.581165 ] [ 0.081282 0.872626 0.418835 ] [ 0.918718 0.872626 0.581165 ] [ 0.081282 0.127374 0.418835 ] [ 0.080882 0.371603 0.918823 ] [ 0.080882 0.628397 0.918823 ] [ 0.919118 0.371603 0.081177 ] [ 0.919118 0.628397 0.081177 ] [ 0.418718 0.627374 0.581165 ] [ 0.581282 0.372626 0.418835 ] [ 0.418718 0.372626 0.581165 ] [ 0.581282 0.627374 0.418835 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Ir" "Ir" "Ir" "Ir" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.62682016555 "source-unit" "angstrom" } "b" { "source-value" 12.2964162333 "source-unit" "angstrom" } "c" { "source-value" 5.62693241994 "source-unit" "angstrom" } "beta" { "source-value" 104.865262103 "source-unit" "degree" } }