{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I4/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.838605 0.270965 0.5 ] [ 0.729035 0.838605 0.5 ] [ 0.36563 0.013642 0 ] [ 0.63437 0.986358 0 ] [ 0.013642 0.63437 0 ] [ 0.270965 0.161395 0.5 ] [ 0.986358 0.36563 0 ] [ 0.161395 0.729035 0.5 ] [ 0.338605 0.770965 0 ] [ 0.229035 0.338605 0 ] [ 0.86563 0.513642 0.5 ] [ 0.13437 0.486358 0.5 ] [ 0.513642 0.13437 0.5 ] [ 0.770965 0.661395 0 ] [ 0.486358 0.86563 0.5 ] [ 0.661395 0.229035 0 ] [ 0.733644 0.075151 0.5 ] [ 0.266356 0.924849 0.5 ] [ 0.075151 0.266356 0.5 ] [ 0.924849 0.733644 0.5 ] [ 0.233644 0.575151 0 ] [ 0.766356 0.424849 0 ] [ 0.575151 0.766356 0 ] [ 0.424849 0.233644 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.2017657187 "source-unit" "angstrom" } "c" { "source-value" 3.86506641901 "source-unit" "angstrom" } }