{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.140295 0.606393 0.09941 ] [ 0.140295 0.893607 0.90059 ] [ 0.859705 0.106393 0.40059 ] [ 0.859705 0.393607 0.59941 ] [ 0.859705 0.393607 0.90059 ] [ 0.859705 0.106393 0.09941 ] [ 0.140295 0.893607 0.59941 ] [ 0.140295 0.606393 0.40059 ] [ 0.365454 0.256102 0.25 ] [ 0.365454 0.243898 0.75 ] [ 0.634546 0.756102 0.25 ] [ 0.634546 0.743898 0.75 ] [ 0.371583 0.25 0 ] [ 0.628417 0.75 0.5 ] [ 0.628417 0.75 0 ] [ 0.371583 0.25 0.5 ] [ 0.853169 0.405692 0.25 ] [ 0.853169 0.094308 0.75 ] [ 0.146831 0.905692 0.25 ] [ 0.146831 0.594308 0.75 ] [ 0.633378 0.467372 0.092103 ] [ 0.633378 0.032628 0.907897 ] [ 0.366622 0.967372 0.407897 ] [ 0.366622 0.532628 0.592103 ] [ 0.366622 0.532628 0.907897 ] [ 0.366622 0.967372 0.092103 ] [ 0.633378 0.032628 0.592103 ] [ 0.633378 0.467372 0.407897 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "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" 5.82647039 "source-unit" "angstrom" } "b" { "source-value" 7.97073016 "source-unit" "angstrom" } "c" { "source-value" 13.97464491 "source-unit" "angstrom" } }