{ "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" [ [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0 0 0.766594 ] [ 0 0 0.233406 ] [ 0.183565 0.067296 0 ] [ 0.932704 0.183565 0 ] [ 0.816435 0.932704 0 ] [ 0.067296 0.816435 0 ] [ 0.5 0.5 0.266594 ] [ 0.5 0.5 0.733406 ] [ 0.683565 0.567296 0.5 ] [ 0.432704 0.683565 0.5 ] [ 0.316435 0.432704 0.5 ] [ 0.567296 0.316435 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.871225 0.721834 0 ] [ 0.278166 0.871225 0 ] [ 0.130681 0.59506 0 ] [ 0.795014 0.924854 0.254433 ] [ 0.869319 0.40494 0 ] [ 0.204986 0.075146 0.745567 ] [ 0.075146 0.795014 0.254433 ] [ 0.90494 0.630681 0.5 ] [ 0.09506 0.369319 0.5 ] [ 0.128775 0.278166 0 ] [ 0.075146 0.795014 0.745567 ] [ 0.204986 0.075146 0.254433 ] [ 0.721834 0.128775 0 ] [ 0.5 0.5 0 ] [ 0.924854 0.204986 0.745567 ] [ 0.795014 0.924854 0.745567 ] [ 0.924854 0.204986 0.254433 ] [ 0.371225 0.221834 0.5 ] [ 0.778166 0.371225 0.5 ] [ 0.630681 0.09506 0.5 ] [ 0.295014 0.424854 0.754433 ] [ 0.369319 0.90494 0.5 ] [ 0.704986 0.575146 0.245567 ] [ 0.575146 0.295014 0.754433 ] [ 0.40494 0.130681 0 ] [ 0.59506 0.869319 0 ] [ 0.628775 0.778166 0.5 ] [ 0.575146 0.295014 0.245567 ] [ 0.704986 0.575146 0.754433 ] [ 0.221834 0.628775 0.5 ] [ 0 0 0.5 ] [ 0.424854 0.704986 0.245567 ] [ 0.295014 0.424854 0.245567 ] [ 0.424854 0.704986 0.754433 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "B" "B" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.8180446854 "source-unit" "angstrom" } "c" { "source-value" 10.0050209568 "source-unit" "angstrom" } }