{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ibmm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0 0.99688 ] [ 0.25 0 0.00312 ] [ 0.25 0.5 0.49688 ] [ 0.75 0.5 0.50312 ] [ 0.25 0.178885 0.596676 ] [ 0.25 0.678885 0.903324 ] [ 0.75 0.821115 0.403324 ] [ 0.75 0.321115 0.096676 ] [ 0.857897 0.69217 0.923656 ] [ 0.142103 0.69217 0.076344 ] [ 0.357897 0.69217 0.076344 ] [ 0.142103 0.19217 0.423656 ] [ 0.142103 0.30783 0.076344 ] [ 0.857897 0.30783 0.923656 ] [ 0.642103 0.30783 0.923656 ] [ 0.857897 0.80783 0.576344 ] [ 0.75 0.678885 0.096676 ] [ 0.75 0.178885 0.403324 ] [ 0.25 0.321115 0.903324 ] [ 0.25 0.821115 0.596676 ] [ 0.357897 0.19217 0.423656 ] [ 0.642103 0.19217 0.576344 ] [ 0.857897 0.19217 0.576344 ] [ 0.642103 0.69217 0.923656 ] [ 0.642103 0.80783 0.576344 ] [ 0.357897 0.80783 0.423656 ] [ 0.142103 0.80783 0.423656 ] [ 0.357897 0.30783 0.076344 ] [ 0.25 0.236523 0.486304 ] [ 0.25 0.736523 0.013696 ] [ 0.75 0.763477 0.513696 ] [ 0.75 0.263477 0.986304 ] [ 0.75 0.736523 0.986304 ] [ 0.75 0.236523 0.513696 ] [ 0.25 0.263477 0.013696 ] [ 0.25 0.763477 0.486304 ] [ 0.493688 0 0.784816 ] [ 0.506312 0 0.215184 ] [ 0.993688 0 0.215184 ] [ 0.006312 0 0.784816 ] [ 0.993688 0.5 0.284816 ] [ 0.006312 0.5 0.715184 ] [ 0.493688 0.5 0.715184 ] [ 0.506312 0.5 0.284816 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.52225978 "source-unit" "angstrom" } "b" { "source-value" 8.21736996 "source-unit" "angstrom" } "c" { "source-value" 8.23100804 "source-unit" "angstrom" } }