{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.312666 0.43447 ] [ 0.25 0.187334 0.93447 ] [ 0.75 0.687334 0.56553 ] [ 0.75 0.812666 0.06553 ] [ 0.75 0.184293 0.685953 ] [ 0.25 0.684293 0.814047 ] [ 0.25 0.815707 0.314047 ] [ 0.75 0.315707 0.185953 ] [ 0.493482 0.178899 0.424749 ] [ 0.25 0.452446 0.281363 ] [ 0.506518 0.678899 0.075251 ] [ 0.993482 0.678899 0.075251 ] [ 0.493482 0.321101 0.924749 ] [ 0.75 0.547554 0.718637 ] [ 0.25 0.047554 0.781363 ] [ 0.75 0.925316 0.897694 ] [ 0.993482 0.821101 0.575251 ] [ 0.506518 0.821101 0.575251 ] [ 0.75 0.952446 0.218637 ] [ 0.25 0.074684 0.102306 ] [ 0.006518 0.178899 0.424749 ] [ 0.25 0.425316 0.602306 ] [ 0.75 0.574684 0.397694 ] [ 0.006518 0.321101 0.924749 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Tl" "Tl" "Tl" "Tl" "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" 7.21159493 "source-unit" "angstrom" } "b" { "source-value" 9.47781801 "source-unit" "angstrom" } "c" { "source-value" 11.09631893 "source-unit" "angstrom" } }