{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.888113 0.45202 0.107781 ] [ 0.388113 0.04798 0.892219 ] [ 0.611887 0.95202 0.392219 ] [ 0.111887 0.54798 0.607781 ] [ 0.111887 0.54798 0.892219 ] [ 0.611887 0.95202 0.107781 ] [ 0.388113 0.04798 0.607781 ] [ 0.888113 0.45202 0.392219 ] [ 0.378307 0.30031 0.25 ] [ 0.878307 0.19969 0.75 ] [ 0.121693 0.80031 0.25 ] [ 0.621693 0.69969 0.75 ] [ 0.919991 0.144007 0.25 ] [ 0.419991 0.355993 0.75 ] [ 0.580009 0.644007 0.25 ] [ 0.080009 0.855993 0.75 ] [ 0.376053 0.321836 0.039307 ] [ 0.876053 0.178164 0.960693 ] [ 0.123947 0.821836 0.460693 ] [ 0.623947 0.678164 0.539307 ] [ 0.623947 0.678164 0.960693 ] [ 0.123947 0.821836 0.039307 ] [ 0.876053 0.178164 0.539307 ] [ 0.376053 0.321836 0.460693 ] [ 0.106268 0.110264 0.099369 ] [ 0.606268 0.389736 0.900631 ] [ 0.393732 0.610264 0.400631 ] [ 0.893732 0.889736 0.599369 ] [ 0.893732 0.889736 0.900631 ] [ 0.393732 0.610264 0.099369 ] [ 0.606268 0.389736 0.599369 ] [ 0.106268 0.110264 0.400631 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.84120467 "source-unit" "angstrom" } "b" { "source-value" 8.11745884 "source-unit" "angstrom" } "c" { "source-value" 14.98651129 "source-unit" "angstrom" } }