{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4/mbm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.679276 0.179276 0.5 ] [ 0.179276 0.320724 0.5 ] [ 0.5 0.5 0 ] [ 0.820724 0.679276 0.5 ] [ 0.320724 0.820724 0.5 ] [ 0.366926 0.133074 0 ] [ 0.866926 0.366926 0 ] [ 0.133074 0.633074 0 ] [ 0.633074 0.866926 0 ] [ 0.5 0 0.233271 ] [ 0.5 0 0.766729 ] [ 0.220894 0.055442 0.260246 ] [ 0.220894 0.055442 0.739754 ] [ 0.703463 0.203463 0 ] [ 0.944558 0.220894 0.260246 ] [ 0.944558 0.220894 0.739754 ] [ 0.444558 0.279106 0.260246 ] [ 0.444558 0.279106 0.739754 ] [ 0.203463 0.296537 0 ] [ 0.720894 0.444558 0.260246 ] [ 0.720894 0.444558 0.739754 ] [ 0 0.5 0.233271 ] [ 0 0.5 0.766729 ] [ 0.279106 0.555442 0.260246 ] [ 0.279106 0.555442 0.739754 ] [ 0.796537 0.703463 0 ] [ 0.555442 0.720894 0.260246 ] [ 0.555442 0.720894 0.739754 ] [ 0.055442 0.779106 0.260246 ] [ 0.055442 0.779106 0.739754 ] [ 0.296537 0.796537 0 ] [ 0.779106 0.944558 0.260246 ] [ 0.779106 0.944558 0.739754 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.83221995 "source-unit" "angstrom" } "c" { "source-value" 5.80475919 "source-unit" "angstrom" } }