{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.450949 0.75 ] [ 0 0.549051 0.25 ] [ 0.5 0.950949 0.75 ] [ 0.5 0.049051 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.761788 0.978986 0.876422 ] [ 0.012708 0.69195 0.968996 ] [ 0.761788 0.021014 0.376422 ] [ 0 0.09684 0.75 ] [ 0.987292 0.69195 0.531004 ] [ 0.012708 0.30805 0.468996 ] [ 0 0.90316 0.25 ] [ 0.238212 0.978986 0.623578 ] [ 0.987292 0.30805 0.031004 ] [ 0.238212 0.021014 0.123578 ] [ 0.261788 0.478986 0.876422 ] [ 0.512708 0.19195 0.968996 ] [ 0.261788 0.521014 0.376422 ] [ 0.5 0.59684 0.75 ] [ 0.487292 0.19195 0.531004 ] [ 0.512708 0.80805 0.468996 ] [ 0.5 0.40316 0.25 ] [ 0.738212 0.478986 0.623578 ] [ 0.487292 0.80805 0.031004 ] [ 0.738212 0.521014 0.123578 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.34549984 "source-unit" "angstrom" } "b" { "source-value" 10.20571008 "source-unit" "angstrom" } "c" { "source-value" 12.19365605 "source-unit" "angstrom" } "beta" { "source-value" 115.14123524 "source-unit" "degree" } }