{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.844309 0 0.297899 ] [ 0.155691 0 0.702101 ] [ 0 0 0 ] [ 0.344309 0.5 0.297899 ] [ 0.655691 0.5 0.702101 ] [ 0.5 0.5 0 ] [ 0.198872 0 0.129141 ] [ 0.863383 0.5 0.543647 ] [ 0.136617 0.5 0.456353 ] [ 0.801128 0 0.870859 ] [ 0.96239 0.5 0.212683 ] [ 0.03761 0.5 0.787317 ] [ 0.698872 0.5 0.129141 ] [ 0.363383 0 0.543647 ] [ 0.636617 0 0.456353 ] [ 0.301128 0.5 0.870859 ] [ 0.46239 0 0.212683 ] [ 0.53761 0 0.787317 ] [ 0.957457 0 0.665651 ] [ 0.178182 0.5 0.966939 ] [ 0.821818 0.5 0.033061 ] [ 0.219733 0 0.391784 ] [ 0.125536 0.5 0.203814 ] [ 0.042543 0 0.334349 ] [ 0.780267 0 0.608216 ] [ 0 0.5 0.5 ] [ 0.874464 0.5 0.796186 ] [ 0.457457 0.5 0.665651 ] [ 0.678182 0 0.966939 ] [ 0.321818 0 0.033061 ] [ 0.719733 0.5 0.391784 ] [ 0.625536 0 0.203814 ] [ 0.542543 0.5 0.334349 ] [ 0.280267 0.5 0.608216 ] [ 0.5 0 0.5 ] [ 0.374464 0 0.796186 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 16.8011633988 "source-unit" "angstrom" } "b" { "source-value" 4.14660489 "source-unit" "angstrom" } "c" { "source-value" 10.0971247995 "source-unit" "angstrom" } "beta" { "source-value" 107.832442938 "source-unit" "degree" } }