{ "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 0.75 ] [ 0.5 0.5 0.75 ] [ 0.5 0.5 0.25 ] [ 0 0 0.25 ] [ 0.663482 0.836518 0 ] [ 0.163482 0.663482 0 ] [ 0.836518 0.336518 0 ] [ 0.336518 0.163482 0 ] [ 0.163482 0.336518 0.5 ] [ 0.663482 0.163482 0.5 ] [ 0.336518 0.836518 0.5 ] [ 0.836518 0.663482 0.5 ] [ 0 0.5 0.75 ] [ 0.5 0 0.75 ] [ 0.5 0 0.25 ] [ 0 0.5 0.25 ] [ 0.350521 0.850521 0.135436 ] [ 0.350521 0.850521 0.864564 ] [ 0.649479 0.149479 0.864564 ] [ 0.850521 0.649479 0.864564 ] [ 0.149479 0.350521 0.864564 ] [ 0.149479 0.350521 0.135436 ] [ 0.850521 0.649479 0.135436 ] [ 0.649479 0.149479 0.135436 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.850521 0.350521 0.635436 ] [ 0.850521 0.350521 0.364564 ] [ 0.149479 0.649479 0.364564 ] [ 0.350521 0.149479 0.364564 ] [ 0.649479 0.850521 0.364564 ] [ 0.649479 0.850521 0.635436 ] [ 0.350521 0.149479 0.635436 ] [ 0.149479 0.649479 0.635436 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "Zn" "Zn" "Zn" "Zn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.01760104069 "source-unit" "angstrom" } "c" { "source-value" 13.7595306208 "source-unit" "angstrom" } }