{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-43m" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.5 0 ] [ 0 0.25 0.5 ] [ 0.5 0.25 0 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] [ 0.25 0 0.5 ] [ 0.221153 0 0 ] [ 0 0.778847 0 ] [ 0 0.221153 0 ] [ 0 0 0.221153 ] [ 0 0 0.778847 ] [ 0.778847 0 0 ] [ 0.75 0 0.5 ] [ 0.5 0.75 0 ] [ 0 0.75 0.5 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0.75 0.5 0 ] [ 0.721153 0.5 0.5 ] [ 0.5 0.278847 0.5 ] [ 0.5 0.721153 0.5 ] [ 0.5 0.5 0.721153 ] [ 0.5 0.5 0.278847 ] [ 0.278847 0.5 0.5 ] [ 0.763754 0.763754 0.763754 ] [ 0.763754 0.236246 0.236246 ] [ 0.236246 0.763754 0.236246 ] [ 0.236246 0.236246 0.763754 ] [ 0.263754 0.263754 0.263754 ] [ 0.263754 0.736246 0.736246 ] [ 0.736246 0.263754 0.736246 ] [ 0.736246 0.736246 0.263754 ] [ 0.119605 0.119605 0.36039 ] [ 0.119605 0.880395 0.63961 ] [ 0.880395 0.119605 0.63961 ] [ 0.63961 0.880395 0.119605 ] [ 0.36039 0.880395 0.880395 ] [ 0.880395 0.36039 0.880395 ] [ 0.880395 0.63961 0.119605 ] [ 0.119605 0.63961 0.880395 ] [ 0.63961 0.119605 0.880395 ] [ 0.36039 0.119605 0.119605 ] [ 0.119605 0.36039 0.119605 ] [ 0.880395 0.880395 0.36039 ] [ 0 0 0 ] [ 0.619605 0.619605 0.86039 ] [ 0.619605 0.380395 0.13961 ] [ 0.380395 0.619605 0.13961 ] [ 0.13961 0.380395 0.619605 ] [ 0.86039 0.380395 0.380395 ] [ 0.380395 0.86039 0.380395 ] [ 0.380395 0.13961 0.619605 ] [ 0.619605 0.13961 0.380395 ] [ 0.13961 0.619605 0.380395 ] [ 0.86039 0.619605 0.619605 ] [ 0.619605 0.86039 0.619605 ] [ 0.380395 0.380395 0.86039 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "As" "As" "As" "As" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.2118301379 "source-unit" "angstrom" } }