{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I2cm" } "basis-atom-coordinates" { "source-value" [ [ 0.979817 0.517914 0.891006 ] [ 0.979817 0.482086 0.108994 ] [ 0.479817 0.982086 0.891006 ] [ 0.479817 0.017914 0.108994 ] [ 0.479817 0.017914 0.391006 ] [ 0.479817 0.982086 0.608994 ] [ 0.979817 0.482086 0.391006 ] [ 0.979817 0.517914 0.608994 ] [ 0.006925 0.066597 0.75 ] [ 0.506925 0.433403 0.75 ] [ 0.474721 0.5 0 ] [ 0.974721 0 0 ] [ 0.506925 0.566597 0.25 ] [ 0.006925 0.933403 0.25 ] [ 0.974721 0 0.5 ] [ 0.474721 0.5 0.5 ] [ 0.351459 0.129591 0.75 ] [ 0.851459 0.370409 0.75 ] [ 0.451253 0.555033 0.862165 ] [ 0.451253 0.444967 0.137835 ] [ 0.951253 0.944967 0.862165 ] [ 0.951253 0.055033 0.137835 ] [ 0.229027 0.754769 0.008194 ] [ 0.229027 0.245231 0.991806 ] [ 0.729027 0.254769 0.991806 ] [ 0.729027 0.745231 0.008194 ] [ 0.851459 0.629591 0.25 ] [ 0.351459 0.870409 0.25 ] [ 0.951253 0.055033 0.362165 ] [ 0.951253 0.944967 0.637835 ] [ 0.451253 0.444967 0.362165 ] [ 0.451253 0.555033 0.637835 ] [ 0.729027 0.254769 0.508194 ] [ 0.729027 0.745231 0.491806 ] [ 0.229027 0.754769 0.491806 ] [ 0.229027 0.245231 0.508194 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "In" "In" "In" "In" "In" "In" "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" 6.05647779435 "source-unit" "angstrom" } "b" { "source-value" 6.23725211347 "source-unit" "angstrom" } "c" { "source-value" 16.8984243446 "source-unit" "angstrom" } }