{ "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 0.049903 0.226994 ] [ 0.75 0.950097 0.773006 ] [ 0.75 0.549903 0.273006 ] [ 0.25 0.450097 0.726994 ] [ 0.25 0.316645 0.010149 ] [ 0.75 0.683355 0.989851 ] [ 0.75 0.816645 0.489851 ] [ 0.25 0.183355 0.510149 ] [ 0.25 0.593217 0.491625 ] [ 0.75 0.406783 0.508375 ] [ 0.75 0.093217 0.008375 ] [ 0.25 0.906783 0.991625 ] [ 0.25 0.562238 0.102153 ] [ 0.75 0.437762 0.897847 ] [ 0.75 0.062238 0.397847 ] [ 0.25 0.937762 0.602153 ] [ 0.25 0.385715 0.394168 ] [ 0.75 0.614285 0.605832 ] [ 0.75 0.885715 0.105832 ] [ 0.25 0.114285 0.894168 ] [ 0.25 0.751432 0.358975 ] [ 0.75 0.248568 0.641025 ] [ 0.75 0.251432 0.141025 ] [ 0.25 0.748568 0.858975 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Zr" "Zr" "Zr" "Zr" "Cu" "Cu" "Cu" "Cu" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.08747763 "source-unit" "angstrom" } "b" { "source-value" 11.09243904 "source-unit" "angstrom" } "c" { "source-value" 14.78644416 "source-unit" "angstrom" } }