{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1nm" } "basis-atom-coordinates" { "source-value" [ [ 0.545451 0 0.713795 ] [ 0.045451 0.5 0.286205 ] [ 0.967556 0.669052 0.889814 ] [ 0.976756 0 0.904526 ] [ 0.967556 0.330948 0.889814 ] [ 0.531005 0.330425 0.395572 ] [ 0.53986 0 0.382852 ] [ 0.531005 0.669575 0.395572 ] [ 0.467556 0.169052 0.110186 ] [ 0.476756 0.5 0.095474 ] [ 0.467556 0.830948 0.110186 ] [ 0.03986 0.5 0.617148 ] [ 0.031005 0.169575 0.604428 ] [ 0.031005 0.830425 0.604428 ] [ 0.834078 0.33644 0.516479 ] [ 0.818919 0 0.523464 ] [ 0.834078 0.66356 0.516479 ] [ 0.817138 0.168955 0.787538 ] [ 0.817138 0.831045 0.787538 ] [ 0.822156 0.5 0.788312 ] [ 0.685579 0.169049 0.286492 ] [ 0.685579 0.830951 0.286492 ] [ 0.659958 0.5 0.284592 ] [ 0.677545 0.333562 0.022025 ] [ 0.677545 0.666438 0.022025 ] [ 0.672098 0 0.017347 ] [ 0.334078 0.16356 0.483521 ] [ 0.318919 0.5 0.476536 ] [ 0.334078 0.83644 0.483521 ] [ 0.317138 0.668955 0.212462 ] [ 0.317138 0.331045 0.212462 ] [ 0.322156 0 0.211688 ] [ 0.185579 0.669049 0.713508 ] [ 0.159958 0 0.715408 ] [ 0.185579 0.330951 0.713508 ] [ 0.172098 0.5 0.982653 ] [ 0.177545 0.166438 0.977975 ] [ 0.177545 0.833562 0.977975 ] ] } "species" { "source-value" [ "Na" "Na" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "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" 5.32369692 "source-unit" "angstrom" } "b" { "source-value" 8.9610289 "source-unit" "angstrom" } "c" { "source-value" 9.46598922 "source-unit" "angstrom" } }