{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-4" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0.25 ] [ 0 0.5 0.75 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.155051 0.277132 0.866671 ] [ 0.722868 0.155051 0.133329 ] [ 0.844949 0.722868 0.866671 ] [ 0.277132 0.844949 0.133329 ] [ 0.655051 0.777132 0.366671 ] [ 0.222868 0.655051 0.633329 ] [ 0.344949 0.222868 0.366671 ] [ 0.777132 0.344949 0.633329 ] ] } "species" { "source-value" [ "B" "B" "As" "As" "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" 4.58570921542 "source-unit" "angstrom" } "c" { "source-value" 6.87849561817 "source-unit" "angstrom" } }