{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.966345 0.687565 0.147293 ] [ 0.033655 0.187565 0.352707 ] [ 0.033655 0.312435 0.852707 ] [ 0.966345 0.812435 0.647293 ] [ 0.561865 0.626396 0.327663 ] [ 0.438135 0.126396 0.172337 ] [ 0.438135 0.373604 0.672337 ] [ 0.561865 0.873604 0.827663 ] [ 0.302688 0.681381 0.984534 ] [ 0.697312 0.181381 0.515466 ] [ 0.697312 0.318619 0.015466 ] [ 0.302688 0.818619 0.484534 ] [ 0.759554 0.527988 0.888675 ] [ 0.240446 0.027988 0.611325 ] [ 0.240446 0.472012 0.111325 ] [ 0.759554 0.972012 0.388675 ] [ 0.268333 0.607171 0.765989 ] [ 0.731667 0.107171 0.734011 ] [ 0.731667 0.392829 0.234011 ] [ 0.268333 0.892829 0.265989 ] [ 0.065204 0.626464 0.425925 ] [ 0.934796 0.126464 0.074075 ] [ 0.934796 0.373536 0.574075 ] [ 0.065204 0.873536 0.925925 ] [ 0.593536 0.687288 0.595171 ] [ 0.406464 0.187288 0.904829 ] [ 0.406464 0.312712 0.404829 ] [ 0.593536 0.812712 0.095171 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Sn" "Sn" "Sn" "Sn" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.91522405 "source-unit" "angstrom" } "b" { "source-value" 8.32653889 "source-unit" "angstrom" } "c" { "source-value" 11.06532616 "source-unit" "angstrom" } "beta" { "source-value" 111.87521498 "source-unit" "degree" } }