{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.963133 0.75 ] [ 0.037716 0.75 0.75 ] [ 0.787716 0 0 ] [ 0 0.213133 0 ] [ 0.25 0.536867 0.75 ] [ 0.462284 0.75 0.75 ] [ 0.212284 0 0 ] [ 0 0.786867 0 ] [ 0.25 0.463133 0.25 ] [ 0.037716 0.25 0.25 ] [ 0.787716 0.5 0.5 ] [ 0 0.713133 0.5 ] [ 0.25 0.036867 0.25 ] [ 0.462284 0.25 0.25 ] [ 0.212284 0.5 0.5 ] [ 0 0.286867 0.5 ] [ 0.75 0.963133 0.25 ] [ 0.537716 0.75 0.25 ] [ 0.287716 0 0.5 ] [ 0.5 0.213133 0.5 ] [ 0.75 0.536867 0.25 ] [ 0.962284 0.75 0.25 ] [ 0.712284 0 0.5 ] [ 0.5 0.786867 0.5 ] [ 0.75 0.463133 0.75 ] [ 0.537716 0.25 0.75 ] [ 0.287716 0.5 0 ] [ 0.5 0.713133 0 ] [ 0.75 0.036867 0.75 ] [ 0.962284 0.25 0.75 ] [ 0.712284 0.5 0 ] [ 0.5 0.286867 0 ] [ 0.375 0.125 0.875 ] [ 0.625 0.875 0.875 ] [ 0.125 0.625 0.125 ] [ 0.375 0.875 0.125 ] [ 0.375 0.625 0.375 ] [ 0.625 0.375 0.375 ] [ 0.125 0.125 0.625 ] [ 0.375 0.375 0.625 ] [ 0.875 0.125 0.375 ] [ 0.125 0.875 0.375 ] [ 0.625 0.625 0.625 ] [ 0.875 0.875 0.625 ] [ 0.875 0.625 0.875 ] [ 0.125 0.375 0.875 ] [ 0.625 0.125 0.125 ] [ 0.875 0.375 0.125 ] [ 0 0 0 ] [ 0.25 0.75 0.75 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.25 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.25 ] [ 0.5 0.5 0 ] [ 0.75 0.25 0.75 ] [ 0.592342 0.908546 0.087266 ] [ 0.342342 0.158546 0.662734 ] [ 0.407658 0.908546 0.912734 ] [ 0.092342 0.591454 0.912734 ] [ 0.157658 0.158546 0.837266 ] [ 0.842342 0.841454 0.837266 ] [ 0.907658 0.591454 0.087266 ] [ 0.657658 0.841454 0.662734 ] [ 0.592342 0.408546 0.587266 ] [ 0.342342 0.658546 0.162734 ] [ 0.407658 0.408546 0.412734 ] [ 0.092342 0.091454 0.412734 ] [ 0.157658 0.658546 0.337266 ] [ 0.842342 0.341454 0.337266 ] [ 0.907658 0.091454 0.587266 ] [ 0.657658 0.341454 0.162734 ] [ 0.092342 0.908546 0.587266 ] [ 0.842342 0.158546 0.162734 ] [ 0.907658 0.908546 0.412734 ] [ 0.592342 0.591454 0.412734 ] [ 0.657658 0.158546 0.337266 ] [ 0.342342 0.841454 0.337266 ] [ 0.407658 0.591454 0.587266 ] [ 0.157658 0.841454 0.162734 ] [ 0.092342 0.408546 0.087266 ] [ 0.842342 0.658546 0.662734 ] [ 0.907658 0.408546 0.912734 ] [ 0.592342 0.091454 0.912734 ] [ 0.657658 0.658546 0.837266 ] [ 0.342342 0.341454 0.837266 ] [ 0.407658 0.091454 0.087266 ] [ 0.157658 0.341454 0.662734 ] [ 0.108403 0.976884 0.646494 ] [ 0.935513 0.934611 0.061496 ] [ 0.648179 0.900639 0.015775 ] [ 0.398179 0.150639 0.734225 ] [ 0.351821 0.900639 0.984225 ] [ 0.27365 0.096768 0.648335 ] [ 0.064487 0.934611 0.938504 ] [ 0.064487 0.065389 0.061496 ] [ 0.77365 0.903232 0.851665 ] [ 0.148179 0.599361 0.984225 ] [ 0.858403 0.226884 0.103506 ] [ 0.935513 0.065389 0.938504 ] [ 0.391597 0.976884 0.853506 ] [ 0.108403 0.523116 0.853506 ] [ 0.52365 0.846768 0.101665 ] [ 0.22635 0.096768 0.851665 ] [ 0.02365 0.653232 0.898335 ] [ 0.72635 0.903232 0.648335 ] [ 0.141597 0.226884 0.896494 ] [ 0.858403 0.773116 0.896494 ] [ 0.314487 0.684611 0.811496 ] [ 0.391597 0.523116 0.646494 ] [ 0.101821 0.150639 0.765775 ] [ 0.47635 0.846768 0.898335 ] [ 0.185513 0.684611 0.688504 ] [ 0.185513 0.815389 0.811496 ] [ 0.97635 0.653232 0.101665 ] [ 0.898179 0.849361 0.765775 ] [ 0.851821 0.599361 0.015775 ] [ 0.601821 0.849361 0.734225 ] [ 0.314487 0.815389 0.688504 ] [ 0.141597 0.773116 0.103506 ] [ 0.108403 0.476884 0.146494 ] [ 0.935513 0.434611 0.561496 ] [ 0.648179 0.400639 0.515775 ] [ 0.398179 0.650639 0.234225 ] [ 0.351821 0.400639 0.484225 ] [ 0.27365 0.596768 0.148335 ] [ 0.064487 0.434611 0.438504 ] [ 0.064487 0.565389 0.561496 ] [ 0.77365 0.403232 0.351665 ] [ 0.148179 0.099361 0.484225 ] [ 0.858403 0.726884 0.603506 ] [ 0.935513 0.565389 0.438504 ] [ 0.391597 0.476884 0.353506 ] [ 0.108403 0.023116 0.353506 ] [ 0.52365 0.346768 0.601665 ] [ 0.22635 0.596768 0.351665 ] [ 0.02365 0.153232 0.398335 ] [ 0.72635 0.403232 0.148335 ] [ 0.141597 0.726884 0.396494 ] [ 0.858403 0.273116 0.396494 ] [ 0.314487 0.184611 0.311496 ] [ 0.391597 0.023116 0.146494 ] [ 0.101821 0.650639 0.265775 ] [ 0.47635 0.346768 0.398335 ] [ 0.185513 0.184611 0.188504 ] [ 0.185513 0.315389 0.311496 ] [ 0.97635 0.153232 0.601665 ] [ 0.898179 0.349361 0.265775 ] [ 0.851821 0.099361 0.515775 ] [ 0.601821 0.349361 0.234225 ] [ 0.314487 0.315389 0.188504 ] [ 0.141597 0.273116 0.603506 ] [ 0.608403 0.976884 0.146494 ] [ 0.435513 0.934611 0.561496 ] [ 0.148179 0.900639 0.515775 ] [ 0.898179 0.150639 0.234225 ] [ 0.851821 0.900639 0.484225 ] [ 0.77365 0.096768 0.148335 ] [ 0.564487 0.934611 0.438504 ] [ 0.564487 0.065389 0.561496 ] [ 0.27365 0.903232 0.351665 ] [ 0.648179 0.599361 0.484225 ] [ 0.358403 0.226884 0.603506 ] [ 0.435513 0.065389 0.438504 ] [ 0.891597 0.976884 0.353506 ] [ 0.608403 0.523116 0.353506 ] [ 0.02365 0.846768 0.601665 ] [ 0.72635 0.096768 0.351665 ] [ 0.52365 0.653232 0.398335 ] [ 0.22635 0.903232 0.148335 ] [ 0.641597 0.226884 0.396494 ] [ 0.358403 0.773116 0.396494 ] [ 0.814487 0.684611 0.311496 ] [ 0.891597 0.523116 0.146494 ] [ 0.601821 0.150639 0.265775 ] [ 0.97635 0.846768 0.398335 ] [ 0.685513 0.684611 0.188504 ] [ 0.685513 0.815389 0.311496 ] [ 0.47635 0.653232 0.601665 ] [ 0.398179 0.849361 0.265775 ] [ 0.351821 0.599361 0.515775 ] [ 0.101821 0.849361 0.234225 ] [ 0.814487 0.815389 0.188504 ] [ 0.641597 0.773116 0.603506 ] [ 0.608403 0.476884 0.646494 ] [ 0.435513 0.434611 0.061496 ] [ 0.148179 0.400639 0.015775 ] [ 0.898179 0.650639 0.734225 ] [ 0.851821 0.400639 0.984225 ] [ 0.77365 0.596768 0.648335 ] [ 0.564487 0.434611 0.938504 ] [ 0.564487 0.565389 0.061496 ] [ 0.27365 0.403232 0.851665 ] [ 0.648179 0.099361 0.984225 ] [ 0.358403 0.726884 0.103506 ] [ 0.435513 0.565389 0.938504 ] [ 0.891597 0.476884 0.853506 ] [ 0.608403 0.023116 0.853506 ] [ 0.02365 0.346768 0.101665 ] [ 0.72635 0.596768 0.851665 ] [ 0.52365 0.153232 0.898335 ] [ 0.22635 0.403232 0.648335 ] [ 0.641597 0.726884 0.896494 ] [ 0.358403 0.273116 0.896494 ] [ 0.814487 0.184611 0.811496 ] [ 0.891597 0.023116 0.646494 ] [ 0.601821 0.650639 0.765775 ] [ 0.97635 0.346768 0.898335 ] [ 0.685513 0.184611 0.688504 ] [ 0.685513 0.315389 0.811496 ] [ 0.47635 0.153232 0.101665 ] [ 0.398179 0.349361 0.765775 ] [ 0.351821 0.099361 0.015775 ] [ 0.101821 0.349361 0.734225 ] [ 0.814487 0.315389 0.688504 ] [ 0.641597 0.273116 0.103506 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 13.78592987 "source-unit" "angstrom" } "b" { "source-value" 13.84462466 "source-unit" "angstrom" } "c" { "source-value" 14.34977252 "source-unit" "angstrom" } }