{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0 0.164613 ] [ 0.75 0 0.835387 ] [ 0.25 0.5 0.664613 ] [ 0.75 0.5 0.335387 ] [ 0.25 0 0.433218 ] [ 0.75 0 0.566782 ] [ 0.75 0.5 0.066782 ] [ 0.25 0.5 0.933218 ] [ 0.352073 0.209124 0.339762 ] [ 0.852073 0.209124 0.660238 ] [ 0.928068 0.176154 0.459594 ] [ 0.428068 0.176154 0.540406 ] [ 0.428068 0.323846 0.040406 ] [ 0.928068 0.323846 0.959594 ] [ 0.852073 0.290876 0.160238 ] [ 0.352073 0.290876 0.839762 ] [ 0.647927 0.709124 0.160238 ] [ 0.147927 0.709124 0.839762 ] [ 0.071932 0.676154 0.040406 ] [ 0.571932 0.676154 0.959594 ] [ 0.571932 0.823846 0.459594 ] [ 0.071932 0.823846 0.540406 ] [ 0.147927 0.790876 0.339762 ] [ 0.647927 0.790876 0.660238 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Te" "Te" "Te" "Te" "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" 5.14830403 "source-unit" "angstrom" } "b" { "source-value" 6.01059121 "source-unit" "angstrom" } "c" { "source-value" 13.83726605 "source-unit" "angstrom" } }