{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0.683109 0.183109 0 ] [ 0.183109 0.316891 0 ] [ 0.816891 0.683109 0 ] [ 0.316891 0.816891 0 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.183109 0.683109 0.5 ] [ 0.683109 0.816891 0.5 ] [ 0.316891 0.183109 0.5 ] [ 0.816891 0.316891 0.5 ] [ 0.5 0.5 0.75 ] [ 0 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.126526 0.626526 0.162445 ] [ 0.126526 0.626526 0.837555 ] [ 0.873474 0.373474 0.837555 ] [ 0.373474 0.126526 0.837555 ] [ 0.626526 0.873474 0.837555 ] [ 0.626526 0.873474 0.162445 ] [ 0.373474 0.126526 0.162445 ] [ 0.873474 0.373474 0.162445 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.626526 0.126526 0.662445 ] [ 0.626526 0.126526 0.337555 ] [ 0.373474 0.873474 0.337555 ] [ 0.873474 0.626526 0.337555 ] [ 0.126526 0.373474 0.337555 ] [ 0.126526 0.373474 0.662445 ] [ 0.873474 0.626526 0.662445 ] [ 0.373474 0.873474 0.662445 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "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" 7.41091727 "source-unit" "angstrom" } "c" { "source-value" 11.38263977 "source-unit" "angstrom" } }