{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I2_12_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.230631 0 ] [ 0.25 0.769369 0.5 ] [ 0.75 0.730631 0.5 ] [ 0.75 0.269369 0 ] [ 0.994861 0 0.25 ] [ 0.005139 0.5 0.25 ] [ 0.75 0.248472 0.5 ] [ 0.75 0.751528 0 ] [ 0.494861 0.5 0.75 ] [ 0.505139 0 0.75 ] [ 0.25 0.748472 0 ] [ 0.25 0.251528 0.5 ] [ 0 0.75 0.325817 ] [ 0.5 0.75 0.050471 ] [ 0.30773 0.042313 0.62033 ] [ 0.19227 0.957687 0.12033 ] [ 0.812782 0.952684 0.120511 ] [ 0.687218 0.047316 0.620511 ] [ 0.5 0.25 0.112962 ] [ 0.687218 0.952684 0.879489 ] [ 0.30773 0.957687 0.87967 ] [ 0.812782 0.047316 0.379489 ] [ 0.5 0.75 0.387038 ] [ 0.19227 0.042313 0.37967 ] [ 0.5 0.25 0.449529 ] [ 0 0.25 0.174183 ] [ 0.5 0.25 0.825817 ] [ 0 0.25 0.550471 ] [ 0.80773 0.542313 0.12033 ] [ 0.69227 0.457687 0.62033 ] [ 0.312782 0.452684 0.620511 ] [ 0.187218 0.547316 0.120511 ] [ 0 0.75 0.612962 ] [ 0.187218 0.452684 0.379489 ] [ 0.80773 0.457687 0.37967 ] [ 0.312782 0.547316 0.879489 ] [ 0 0.25 0.887038 ] [ 0.69227 0.542313 0.87967 ] [ 0 0.75 0.949529 ] [ 0.5 0.75 0.674183 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.22182817 "source-unit" "angstrom" } "b" { "source-value" 7.27071325 "source-unit" "angstrom" } "c" { "source-value" 10.18386345 "source-unit" "angstrom" } }