{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.809907 0.896724 ] [ 0.5 0.190093 0.103276 ] [ 0 0.809907 0.103276 ] [ 0 0.190093 0.896724 ] [ 0.75 0.5 0.769058 ] [ 0.75 0.5 0.230942 ] [ 0.25 0.5 0.230942 ] [ 0.25 0.5 0.769058 ] [ 0.25 0.5 0 ] [ 0.75 0.5 0 ] [ 0 0.309907 0.396724 ] [ 0 0.690093 0.603276 ] [ 0.5 0.309907 0.603276 ] [ 0.5 0.690093 0.396724 ] [ 0.25 0 0.269058 ] [ 0.25 0 0.730942 ] [ 0.75 0 0.730942 ] [ 0.75 0 0.269058 ] [ 0.75 0 0.5 ] [ 0.25 0 0.5 ] [ 0 0.223593 0.116892 ] [ 0 0.776407 0.883108 ] [ 0.5 0.223593 0.883108 ] [ 0.5 0.776407 0.116892 ] [ 0.5 0.723593 0.616892 ] [ 0.5 0.276407 0.383108 ] [ 0 0.723593 0.383108 ] [ 0 0.276407 0.616892 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.56577247561 "source-unit" "angstrom" } "b" { "source-value" 6.00252810368 "source-unit" "angstrom" } "c" { "source-value" 11.563063726 "source-unit" "angstrom" } }