{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.363395 0.166092 ] [ 0.5 0.636605 0.833908 ] [ 0.5 0.863395 0.333908 ] [ 0.5 0.136605 0.666092 ] [ 0 0.608723 0.145895 ] [ 0 0.391277 0.854105 ] [ 0 0.108723 0.354105 ] [ 0 0.891277 0.645895 ] [ 0.253442 0.5 0.5 ] [ 0.746558 0 0 ] [ 0.746558 0.5 0.5 ] [ 0.253442 0 0 ] [ 0 0.843572 0.073122 ] [ 0 0.156428 0.926878 ] [ 0 0.343572 0.426878 ] [ 0 0.656428 0.573122 ] [ 0.5 0.342925 0.444708 ] [ 0.5 0.657075 0.555292 ] [ 0.5 0.842925 0.055292 ] [ 0.5 0.157075 0.944708 ] [ 0.208723 0.5 0 ] [ 0.791277 0 0.5 ] [ 0.791277 0.5 0 ] [ 0.208723 0 0.5 ] [ 0.241314 0.105597 0.208004 ] [ 0.241314 0.894403 0.791996 ] [ 0.758686 0.605597 0.291996 ] [ 0.758686 0.394403 0.708004 ] [ 0.758686 0.894403 0.791996 ] [ 0.758686 0.105597 0.208004 ] [ 0.241314 0.394403 0.708004 ] [ 0.241314 0.605597 0.291996 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.8038795 "source-unit" "angstrom" } "b" { "source-value" 7.4447969 "source-unit" "angstrom" } "c" { "source-value" 8.38374919 "source-unit" "angstrom" } }