{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.495427 0.015782 0.890992 ] [ 0.495427 0.015782 0.609008 ] [ 0.995427 0.484218 0.890992 ] [ 0.995427 0.484218 0.609008 ] [ 0.004573 0.515782 0.390992 ] [ 0.004573 0.515782 0.109008 ] [ 0.504573 0.984218 0.390992 ] [ 0.504573 0.984218 0.109008 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.036679 0.070581 0.25 ] [ 0.536679 0.429419 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.463321 0.570581 0.75 ] [ 0.963321 0.929419 0.75 ] [ 0.007092 0.046061 0.862145 ] [ 0.007092 0.046061 0.637855 ] [ 0.358917 0.153993 0.25 ] [ 0.24817 0.252268 0.493167 ] [ 0.24817 0.252268 0.006833 ] [ 0.74817 0.247732 0.493167 ] [ 0.74817 0.247732 0.006833 ] [ 0.858917 0.346007 0.25 ] [ 0.507092 0.453939 0.862145 ] [ 0.507092 0.453939 0.637855 ] [ 0.492908 0.546061 0.362145 ] [ 0.492908 0.546061 0.137855 ] [ 0.141083 0.653993 0.75 ] [ 0.25183 0.752268 0.993167 ] [ 0.25183 0.752268 0.506833 ] [ 0.75183 0.747732 0.993167 ] [ 0.75183 0.747732 0.506833 ] [ 0.641083 0.846007 0.75 ] [ 0.992908 0.953939 0.362145 ] [ 0.992908 0.953939 0.137855 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "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" 5.99137469 "source-unit" "angstrom" } "b" { "source-value" 6.13425647 "source-unit" "angstrom" } "c" { "source-value" 16.53159339 "source-unit" "angstrom" } }