{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.623091 0.745556 ] [ 0 0.376909 0.254444 ] [ 0 0.123091 0.754444 ] [ 0 0.876909 0.245556 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0 0.864338 0.565533 ] [ 0 0.135662 0.434467 ] [ 0 0.364338 0.934467 ] [ 0 0.635662 0.065533 ] [ 0.5 0.291161 0.608965 ] [ 0.5 0.208839 0.108965 ] [ 0.5 0.791161 0.891035 ] [ 0.5 0.708839 0.391035 ] [ 0 0.377636 0.705375 ] [ 0 0.122364 0.205375 ] [ 0 0.877636 0.794625 ] [ 0 0.622364 0.294625 ] [ 0.5 0.835532 0.083837 ] [ 0.5 0.164468 0.916163 ] [ 0.5 0.335532 0.416163 ] [ 0.5 0.664468 0.583837 ] [ 0.5 0.573733 0.901485 ] [ 0.5 0.426267 0.098515 ] [ 0.5 0.073733 0.598515 ] [ 0.5 0.926267 0.401485 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.18465853 "source-unit" "angstrom" } "b" { "source-value" 12.1702198 "source-unit" "angstrom" } "c" { "source-value" 13.44965213 "source-unit" "angstrom" } }