{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F2dd" } "basis-atom-coordinates" { "source-value" [ [ 0.721646 0.747029 0.95149 ] [ 0.721646 0.252971 0.04851 ] [ 0.971646 0.502971 0.20149 ] [ 0.971646 0.497029 0.79851 ] [ 0.27549 0.618969 0.917601 ] [ 0.27549 0.381031 0.082399 ] [ 0.52549 0.631031 0.167601 ] [ 0.52549 0.368969 0.832399 ] [ 0.652828 0.617386 0.78774 ] [ 0.652828 0.382614 0.21226 ] [ 0.902828 0.632614 0.03774 ] [ 0.902828 0.367386 0.96226 ] [ 0.744575 0.75 0.25 ] [ 0.494575 0.5 0 ] [ 0.721646 0.247029 0.45149 ] [ 0.721646 0.752971 0.54851 ] [ 0.971646 0.002971 0.70149 ] [ 0.971646 0.997029 0.29851 ] [ 0.27549 0.118969 0.417601 ] [ 0.27549 0.881031 0.582399 ] [ 0.52549 0.131031 0.667601 ] [ 0.52549 0.868969 0.332399 ] [ 0.652828 0.117386 0.28774 ] [ 0.652828 0.882614 0.71226 ] [ 0.902828 0.132614 0.53774 ] [ 0.902828 0.867386 0.46226 ] [ 0.744575 0.25 0.75 ] [ 0.494575 0 0.5 ] [ 0.221646 0.747029 0.45149 ] [ 0.221646 0.252971 0.54851 ] [ 0.471646 0.502971 0.70149 ] [ 0.471646 0.497029 0.29851 ] [ 0.77549 0.618969 0.417601 ] [ 0.77549 0.381031 0.582399 ] [ 0.02549 0.631031 0.667601 ] [ 0.02549 0.368969 0.332399 ] [ 0.152828 0.617386 0.28774 ] [ 0.152828 0.382614 0.71226 ] [ 0.402828 0.632614 0.53774 ] [ 0.402828 0.367386 0.46226 ] [ 0.244575 0.75 0.75 ] [ 0.994575 0.5 0.5 ] [ 0.221646 0.247029 0.95149 ] [ 0.221646 0.752971 0.04851 ] [ 0.471646 0.002971 0.20149 ] [ 0.471646 0.997029 0.79851 ] [ 0.77549 0.118969 0.917601 ] [ 0.77549 0.881031 0.082399 ] [ 0.02549 0.131031 0.167601 ] [ 0.02549 0.868969 0.832399 ] [ 0.152828 0.117386 0.78774 ] [ 0.152828 0.882614 0.21226 ] [ 0.402828 0.132614 0.03774 ] [ 0.402828 0.867386 0.96226 ] [ 0.244575 0.25 0.25 ] [ 0.994575 0 0 ] [ 0.857368 0.541623 0.93608 ] [ 0.857368 0.458377 0.06392 ] [ 0.107368 0.708377 0.18608 ] [ 0.107368 0.291623 0.81392 ] [ 0.603166 0.543785 0.869821 ] [ 0.603166 0.456215 0.130179 ] [ 0.853166 0.706215 0.119821 ] [ 0.853166 0.293785 0.880179 ] [ 0.443584 0.667247 0.998211 ] [ 0.443584 0.332753 0.001789 ] [ 0.693584 0.582753 0.248211 ] [ 0.693584 0.417247 0.751789 ] [ 0.079333 0.716127 0.883973 ] [ 0.079333 0.283873 0.116027 ] [ 0.125898 0.463777 0.935667 ] [ 0.125898 0.536223 0.064333 ] [ 0.875898 0.286223 0.185667 ] [ 0.875898 0.713777 0.814333 ] [ 0.329333 0.466127 0.866027 ] [ 0.329333 0.533873 0.133973 ] [ 0.857368 0.041623 0.43608 ] [ 0.857368 0.958377 0.56392 ] [ 0.107368 0.208377 0.68608 ] [ 0.107368 0.791623 0.31392 ] [ 0.603166 0.043785 0.369821 ] [ 0.603166 0.956215 0.630179 ] [ 0.853166 0.206215 0.619821 ] [ 0.853166 0.793785 0.380179 ] [ 0.443584 0.167247 0.498211 ] [ 0.443584 0.832753 0.501789 ] [ 0.693584 0.082753 0.748211 ] [ 0.693584 0.917247 0.251789 ] [ 0.079333 0.216127 0.383973 ] [ 0.079333 0.783873 0.616027 ] [ 0.125898 0.963777 0.435667 ] [ 0.125898 0.036223 0.564333 ] [ 0.875898 0.786223 0.685667 ] [ 0.875898 0.213777 0.314333 ] [ 0.329333 0.966127 0.366027 ] [ 0.329333 0.033873 0.633973 ] [ 0.357368 0.541623 0.43608 ] [ 0.357368 0.458377 0.56392 ] [ 0.607368 0.708377 0.68608 ] [ 0.607368 0.291623 0.31392 ] [ 0.103166 0.543785 0.369821 ] [ 0.103166 0.456215 0.630179 ] [ 0.353166 0.706215 0.619821 ] [ 0.353166 0.293785 0.380179 ] [ 0.943584 0.667247 0.498211 ] [ 0.943584 0.332753 0.501789 ] [ 0.193584 0.582753 0.748211 ] [ 0.193584 0.417247 0.251789 ] [ 0.579333 0.716127 0.383973 ] [ 0.579333 0.283873 0.616027 ] [ 0.625898 0.463777 0.435667 ] [ 0.625898 0.536223 0.564333 ] [ 0.375898 0.286223 0.685667 ] [ 0.375898 0.713777 0.314333 ] [ 0.829333 0.466127 0.366027 ] [ 0.829333 0.533873 0.633973 ] [ 0.357368 0.041623 0.93608 ] [ 0.357368 0.958377 0.06392 ] [ 0.607368 0.208377 0.18608 ] [ 0.607368 0.791623 0.81392 ] [ 0.103166 0.043785 0.869821 ] [ 0.103166 0.956215 0.130179 ] [ 0.353166 0.206215 0.119821 ] [ 0.353166 0.793785 0.880179 ] [ 0.943584 0.167247 0.998211 ] [ 0.943584 0.832753 0.001789 ] [ 0.193584 0.082753 0.248211 ] [ 0.193584 0.917247 0.751789 ] [ 0.579333 0.216127 0.883973 ] [ 0.579333 0.783873 0.116027 ] [ 0.625898 0.963777 0.935667 ] [ 0.625898 0.036223 0.064333 ] [ 0.375898 0.786223 0.185667 ] [ 0.375898 0.213777 0.814333 ] [ 0.829333 0.966127 0.866027 ] [ 0.829333 0.033873 0.133973 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.69132173422 "source-unit" "angstrom" } "b" { "source-value" 23.30172884 "source-unit" "angstrom" } "c" { "source-value" 27.9170550795 "source-unit" "angstrom" } }