{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_12_12" } "basis-atom-coordinates" { "source-value" [ [ 0.396467 0.09298 0.209692 ] [ 0.804846 0.914668 0.196249 ] [ 0.514506 0.599038 0.810513 ] [ 0.198355 0.713755 0.178371 ] [ 0.914668 0.804846 0.803751 ] [ 0.183153 0.487315 0.417149 ] [ 0.487315 0.183153 0.582851 ] [ 0.987315 0.316847 0.167149 ] [ 0.286245 0.801645 0.321629 ] [ 0.985494 0.099038 0.439487 ] [ 0.599038 0.514506 0.189487 ] [ 0.900962 0.014506 0.060513 ] [ 0.695154 0.414668 0.053751 ] [ 0.085332 0.195154 0.303751 ] [ 0.099038 0.985494 0.560513 ] [ 0.304846 0.585332 0.553751 ] [ 0.40702 0.896467 0.459692 ] [ 0.512685 0.816847 0.082851 ] [ 0.786245 0.698355 0.428371 ] [ 0.816847 0.512685 0.917149 ] [ 0.585332 0.304846 0.446249 ] [ 0.698355 0.786245 0.571629 ] [ 0.103533 0.59298 0.040308 ] [ 0.683153 0.012685 0.332851 ] [ 0.90702 0.603533 0.290308 ] [ 0.301645 0.213755 0.071629 ] [ 0.896467 0.40702 0.540308 ] [ 0.012685 0.683153 0.667149 ] [ 0.603533 0.90702 0.709692 ] [ 0.316847 0.987315 0.832851 ] [ 0.213755 0.301645 0.928371 ] [ 0.414668 0.695154 0.946249 ] [ 0.09298 0.396467 0.790308 ] [ 0.014506 0.900962 0.939487 ] [ 0.59298 0.103533 0.959692 ] [ 0.713755 0.198355 0.821629 ] [ 0.400962 0.485494 0.689487 ] [ 0.801645 0.286245 0.678371 ] [ 0.195154 0.085332 0.696249 ] [ 0.485494 0.400962 0.310513 ] [ 0.089108 0.801575 0.407635 ] [ 0.410892 0.301575 0.842365 ] [ 0.511019 0.376624 0.892465 ] [ 0.635761 0.141315 0.11648 ] [ 0.876624 0.988981 0.642465 ] [ 0.698425 0.589108 0.657635 ] [ 0.801575 0.089108 0.592365 ] [ 0.203294 0.282389 0.52476 ] [ 0.917775 0.082225 0.75 ] [ 0.717611 0.796706 0.97524 ] [ 0.858685 0.364239 0.38352 ] [ 0.011019 0.123376 0.857535 ] [ 0.582225 0.582225 0.5 ] [ 0.782389 0.296706 0.27476 ] [ 0.123376 0.011019 0.142465 ] [ 0.703294 0.217611 0.22524 ] [ 0.296706 0.782389 0.72524 ] [ 0.082225 0.917775 0.25 ] [ 0.910892 0.198425 0.907635 ] [ 0.417775 0.417775 0 ] [ 0.198425 0.910892 0.092365 ] [ 0.488981 0.623376 0.392465 ] [ 0.217611 0.703294 0.77476 ] [ 0.376624 0.511019 0.107535 ] [ 0.589108 0.698425 0.342365 ] [ 0.301575 0.410892 0.157635 ] [ 0.864239 0.641315 0.13352 ] [ 0.988981 0.876624 0.357535 ] [ 0.282389 0.203294 0.47524 ] [ 0.141315 0.635761 0.88352 ] [ 0.364239 0.858685 0.61648 ] [ 0.796706 0.717611 0.02476 ] [ 0.641315 0.864239 0.86648 ] [ 0.358685 0.135761 0.36648 ] [ 0.623376 0.488981 0.607535 ] [ 0.135761 0.358685 0.63352 ] [ 0.179833 0.297557 0.581743 ] [ 0.297557 0.179833 0.418257 ] [ 0.689871 0.005799 0.435418 ] [ 0.810129 0.505799 0.814582 ] [ 0.310129 0.994201 0.935418 ] [ 0.893831 0.614741 0.189559 ] [ 0.215806 0.924881 0.033588 ] [ 0.606169 0.114741 0.060441 ] [ 0.715806 0.575119 0.716412 ] [ 0.924881 0.215806 0.966412 ] [ 0.797557 0.320167 0.331743 ] [ 0.494201 0.189871 0.685418 ] [ 0.679833 0.202443 0.168257 ] [ 0.202443 0.679833 0.831743 ] [ 0.010812 0.097386 0.799374 ] [ 0.189871 0.494201 0.314582 ] [ 0.885259 0.393831 0.439559 ] [ 0.489188 0.597386 0.450626 ] [ 0.575119 0.715806 0.283588 ] [ 0.385259 0.106169 0.310441 ] [ 0.510812 0.402614 0.950626 ] [ 0.597386 0.489188 0.549374 ] [ 0.994201 0.310129 0.064582 ] [ 0.288319 0.973329 0.988062 ] [ 0.114741 0.606169 0.939559 ] [ 0.614741 0.893831 0.810441 ] [ 0.320167 0.797557 0.668257 ] [ 0.902614 0.989188 0.700626 ] [ 0.393831 0.885259 0.560441 ] [ 0.788319 0.526671 0.761938 ] [ 0.989188 0.902614 0.299374 ] [ 0.005799 0.689871 0.564582 ] [ 0.526671 0.788319 0.238062 ] [ 0.711681 0.026671 0.488062 ] [ 0.473329 0.211681 0.738062 ] [ 0.075119 0.784194 0.466412 ] [ 0.973329 0.288319 0.011938 ] [ 0.211681 0.473329 0.261938 ] [ 0.820167 0.702443 0.081743 ] [ 0.402614 0.510812 0.049374 ] [ 0.702443 0.820167 0.918257 ] [ 0.505799 0.810129 0.185418 ] [ 0.026671 0.711681 0.511938 ] [ 0.284194 0.424881 0.216412 ] [ 0.784194 0.075119 0.533588 ] [ 0.106169 0.385259 0.689559 ] [ 0.097386 0.010812 0.200626 ] [ 0.424881 0.284194 0.783588 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.4593162 "source-unit" "angstrom" } "c" { "source-value" 25.32152822 "source-unit" "angstrom" } }