{ "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" [ [ 0.647873 0.852127 0.841468 ] [ 0.352127 0.852127 0.341468 ] [ 0.647873 0.147873 0.341468 ] [ 0.147873 0.352127 0.658532 ] [ 0.852127 0.647873 0.341468 ] [ 0.852127 0.352127 0.158532 ] [ 0.147873 0.647873 0.158532 ] [ 0.352127 0.147873 0.158532 ] [ 0.147873 0.352127 0.341468 ] [ 0.852127 0.352127 0.841468 ] [ 0.147873 0.647873 0.841468 ] [ 0.647873 0.852127 0.158532 ] [ 0.352127 0.147873 0.841468 ] [ 0.352127 0.852127 0.658532 ] [ 0.647873 0.147873 0.658532 ] [ 0.852127 0.647873 0.658532 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.75 ] [ 0.160196 0.339804 0 ] [ 0.339804 0.839804 0 ] [ 0.160196 0.660196 0.5 ] [ 0.839804 0.660196 0 ] [ 0 0 0.25 ] [ 0.5 0.5 0.25 ] [ 0.660196 0.839804 0.5 ] [ 0.839804 0.339804 0.5 ] [ 0.660196 0.160196 0 ] [ 0.339804 0.160196 0.5 ] [ 0.5 0.5 0.75 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Cu" "Cu" "Cu" "Cu" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.79884691873 "source-unit" "angstrom" } "c" { "source-value" 12.4144543153 "source-unit" "angstrom" } }