{ "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 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.341794 0.158206 0.15404 ] [ 0.658206 0.841794 0.15404 ] [ 0.841794 0.341794 0.15404 ] [ 0.658206 0.841794 0.84596 ] [ 0.841794 0.341794 0.84596 ] [ 0.158206 0.658206 0.84596 ] [ 0.158206 0.658206 0.15404 ] [ 0.341794 0.158206 0.84596 ] [ 0.841794 0.658206 0.65404 ] [ 0.158206 0.341794 0.65404 ] [ 0.341794 0.841794 0.65404 ] [ 0.158206 0.341794 0.34596 ] [ 0.341794 0.841794 0.34596 ] [ 0.658206 0.158206 0.34596 ] [ 0.658206 0.158206 0.65404 ] [ 0.841794 0.658206 0.34596 ] [ 0.115549 0.384451 0 ] [ 0 0 0.75 ] [ 0.384451 0.884451 0 ] [ 0.615549 0.115549 0 ] [ 0.884451 0.615549 0 ] [ 0.5 0.5 0.75 ] [ 0.615549 0.884451 0.5 ] [ 0.5 0.5 0.25 ] [ 0.884451 0.384451 0.5 ] [ 0.115549 0.615549 0.5 ] [ 0.384451 0.115549 0.5 ] [ 0 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.5 0.75 ] [ 0 0.5 0.25 ] [ 0.5 0 0.25 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "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" 8.95406899123 "source-unit" "angstrom" } "c" { "source-value" 16.8437731361 "source-unit" "angstrom" } }