{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.786499 0.883445 ] [ 0.5 0.213501 0.116555 ] [ 0.5 0.286499 0.616555 ] [ 0.5 0.713501 0.383445 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0 0.619933 0.783784 ] [ 0 0.380067 0.216216 ] [ 0 0.119933 0.716216 ] [ 0 0.880067 0.283784 ] [ 0 0.770613 0.007549 ] [ 0 0.229387 0.992451 ] [ 0 0.270613 0.492451 ] [ 0 0.729387 0.507549 ] [ 0 0.955481 0.843224 ] [ 0 0.044519 0.156776 ] [ 0 0.455481 0.656776 ] [ 0 0.544519 0.343224 ] [ 0.5 0.74888 0.718881 ] [ 0.5 0.25112 0.281119 ] [ 0.5 0.24888 0.781119 ] [ 0.5 0.75112 0.218881 ] [ 0.5 0.547143 0.882549 ] [ 0.5 0.452857 0.117451 ] [ 0.5 0.047143 0.617451 ] [ 0.5 0.952857 0.382549 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Pd" "Pd" "Pd" "Pd" "Pd" "Pd" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.63011426 "source-unit" "angstrom" } "b" { "source-value" 10.83880565 "source-unit" "angstrom" } "c" { "source-value" 15.43915186 "source-unit" "angstrom" } }