{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnan" } "basis-atom-coordinates" { "source-value" [ [ 0.318115 0.75 0.25 ] [ 0.181885 0.75 0.75 ] [ 0.681885 0.25 0.75 ] [ 0.818115 0.25 0.25 ] [ 0.25 0.174503 0 ] [ 0.25 0.325497 0.5 ] [ 0.75 0.825497 0 ] [ 0.75 0.674503 0.5 ] [ 0.506144 0.192506 0.465605 ] [ 0.506144 0.307494 0.034395 ] [ 0.993856 0.192506 0.534395 ] [ 0.993856 0.307494 0.965605 ] [ 0.493856 0.807494 0.534395 ] [ 0.493856 0.692506 0.965605 ] [ 0.006144 0.807494 0.465605 ] [ 0.006144 0.692506 0.034395 ] [ 0.835261 0.552061 0.682779 ] [ 0.835261 0.947939 0.817221 ] [ 0.664739 0.552061 0.317221 ] [ 0.664739 0.947939 0.182779 ] [ 0.164739 0.447939 0.317221 ] [ 0.164739 0.052061 0.182779 ] [ 0.335261 0.447939 0.682779 ] [ 0.335261 0.052061 0.817221 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zn" "Zn" "Zn" "Zn" "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" 7.31973235 "source-unit" "angstrom" } "b" { "source-value" 9.73245463 "source-unit" "angstrom" } "c" { "source-value" 10.14219688 "source-unit" "angstrom" } }