{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmmm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.899776 0 ] [ 0 0.803505 0 ] [ 0 0 0 ] [ 0.5 0.100224 0 ] [ 0 0.099039 0.5 ] [ 0 0.900961 0.5 ] [ 0 0.196495 0 ] [ 0 0.399776 0 ] [ 0.5 0.303505 0 ] [ 0.5 0.5 0 ] [ 0 0.600224 0 ] [ 0.5 0.599039 0.5 ] [ 0.5 0.400961 0.5 ] [ 0.5 0.696495 0 ] [ 0.5 0 0.5 ] [ 0.5 0.206585 0.5 ] [ 0.5 0.793415 0.5 ] [ 0 0.5 0.5 ] [ 0 0.706585 0.5 ] [ 0 0.293415 0.5 ] [ 0 0.897152 0 ] [ 0 0.102848 0 ] [ 0.5 0.397152 0 ] [ 0.5 0.602848 0 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.96752920206 "source-unit" "angstrom" } "b" { "source-value" 24.8866695001 "source-unit" "angstrom" } "c" { "source-value" 4.88635369 "source-unit" "angstrom" } }