{ "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 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.131544 0.505428 0.224598 ] [ 0.131544 0.494572 0.724598 ] [ 0.868456 0.505428 0.275402 ] [ 0.868456 0.494572 0.775402 ] [ 0.631544 0.005428 0.224598 ] [ 0.631544 0.994572 0.724598 ] [ 0.368456 0.005428 0.275402 ] [ 0.368456 0.994572 0.775402 ] [ 0.81872 0.853399 0.353259 ] [ 0.81872 0.146601 0.853259 ] [ 0.082006 0.664742 0.449715 ] [ 0 0.185821 0.25 ] [ 0.917994 0.664742 0.050285 ] [ 0.082006 0.335258 0.949715 ] [ 0 0.814179 0.75 ] [ 0.917994 0.335258 0.550285 ] [ 0.18128 0.853399 0.146741 ] [ 0.18128 0.146601 0.646741 ] [ 0.31872 0.353399 0.353259 ] [ 0.31872 0.646601 0.853259 ] [ 0.582006 0.164742 0.449715 ] [ 0.5 0.685821 0.25 ] [ 0.417994 0.164742 0.050285 ] [ 0.582006 0.835258 0.949715 ] [ 0.5 0.314179 0.75 ] [ 0.417994 0.835258 0.550285 ] [ 0.68128 0.353399 0.146741 ] [ 0.68128 0.646601 0.646741 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.15446133 "source-unit" "angstrom" } "b" { "source-value" 5.11923272 "source-unit" "angstrom" } "c" { "source-value" 7.06658195 "source-unit" "angstrom" } "beta" { "source-value" 111.73094387 "source-unit" "degree" } }