{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.778698 0.383874 0.381167 ] [ 0.221302 0.883874 0.118833 ] [ 0.778698 0.116126 0.881167 ] [ 0.221302 0.616126 0.618833 ] [ 0.153862 0.462347 0.802519 ] [ 0.328418 0.650412 0.864573 ] [ 0.671582 0.150412 0.635427 ] [ 0.671582 0.349588 0.135427 ] [ 0.846138 0.962347 0.697481 ] [ 0.328418 0.849588 0.364573 ] [ 0.846138 0.537653 0.197481 ] [ 0.153862 0.037653 0.302519 ] [ 0.913528 0.087289 0.296092 ] [ 0.217521 0.066697 0.402197 ] [ 0.271076 0.111363 0.249211 ] [ 0.720457 0.374654 0.038238 ] [ 0.575431 0.692509 0.897127 ] [ 0.940876 0.403093 0.475649 ] [ 0.059124 0.903093 0.024351 ] [ 0.202389 0.758468 0.354104 ] [ 0.782479 0.566697 0.097803 ] [ 0.575431 0.807491 0.397127 ] [ 0.052947 0.700261 0.635177 ] [ 0.947053 0.299739 0.364823 ] [ 0.217521 0.433303 0.902197 ] [ 0.797611 0.258468 0.145896 ] [ 0.271076 0.388637 0.749211 ] [ 0.385631 0.529593 0.601 ] [ 0.728924 0.888637 0.750789 ] [ 0.720457 0.125346 0.538238 ] [ 0.614746 0.178339 0.933968 ] [ 0.947053 0.200261 0.864823 ] [ 0.279543 0.625346 0.961762 ] [ 0.782479 0.933303 0.597803 ] [ 0.614369 0.470407 0.399 ] [ 0.728924 0.611363 0.250789 ] [ 0.614369 0.029593 0.899 ] [ 0.385631 0.970407 0.101 ] [ 0.940876 0.096907 0.975649 ] [ 0.385254 0.821661 0.066032 ] [ 0.913528 0.412711 0.796092 ] [ 0.424569 0.307491 0.102873 ] [ 0.086472 0.912711 0.703908 ] [ 0.797611 0.241532 0.645896 ] [ 0.086472 0.587289 0.203908 ] [ 0.202389 0.741532 0.854104 ] [ 0.059124 0.596907 0.524351 ] [ 0.385254 0.678339 0.566032 ] [ 0.614746 0.321661 0.433968 ] [ 0.052947 0.799739 0.135177 ] [ 0.279543 0.874654 0.461762 ] [ 0.424569 0.192509 0.602873 ] [ 0.996789 0.085661 0.676424 ] [ 0.45645 0.639288 0.736973 ] [ 0.998725 0.540179 0.69288 ] [ 0.996789 0.414339 0.176424 ] [ 0.54355 0.360712 0.263027 ] [ 0.45645 0.860712 0.236973 ] [ 0.998725 0.959821 0.19288 ] [ 0.001275 0.040179 0.80712 ] [ 0.003211 0.585661 0.823576 ] [ 0.522137 0.467053 0.17668 ] [ 0.477863 0.967053 0.32332 ] [ 0.003211 0.914339 0.323576 ] [ 0.54355 0.139288 0.763027 ] [ 0.001275 0.459821 0.30712 ] [ 0.477863 0.532947 0.82332 ] [ 0.522137 0.032947 0.67668 ] [ 0.487689 0.781829 0.033564 ] [ 0.039429 0.412771 0.53517 ] [ 0.248825 0.608963 0.02402 ] [ 0.731125 0.781999 0.416869 ] [ 0.252275 0.416018 0.966843 ] [ 0.248825 0.891037 0.52402 ] [ 0.512311 0.281829 0.466436 ] [ 0.487689 0.718171 0.533564 ] [ 0.751175 0.391037 0.97598 ] [ 0.122791 0.700478 0.348103 ] [ 0.052508 0.251639 0.85688 ] [ 0.947492 0.751639 0.64312 ] [ 0.877209 0.299522 0.651897 ] [ 0.657798 0.841237 0.784396 ] [ 0.268875 0.281999 0.083131 ] [ 0.960571 0.912771 0.96483 ] [ 0.252275 0.083982 0.466843 ] [ 0.342202 0.341237 0.715604 ] [ 0.747725 0.583982 0.033157 ] [ 0.763751 0.380341 0.794344 ] [ 0.657798 0.658763 0.284396 ] [ 0.747725 0.916018 0.533157 ] [ 0.039429 0.087229 0.03517 ] [ 0.731125 0.718001 0.916869 ] [ 0.487538 0.478162 0.590412 ] [ 0.751175 0.108963 0.47598 ] [ 0.052508 0.248361 0.35688 ] [ 0.122791 0.799522 0.848103 ] [ 0.960571 0.587229 0.46483 ] [ 0.947492 0.748361 0.14312 ] [ 0.512311 0.218171 0.966436 ] [ 0.763751 0.119659 0.294344 ] [ 0.487538 0.021838 0.090412 ] [ 0.512462 0.521838 0.409588 ] [ 0.512462 0.978162 0.909588 ] [ 0.236249 0.880341 0.705656 ] [ 0.877209 0.200478 0.151897 ] [ 0.236249 0.619659 0.205656 ] [ 0.268875 0.218001 0.583131 ] [ 0.342202 0.158763 0.215604 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 6.6842367 "source-unit" "angstrom" } "b" { "source-value" 17.63663004 "source-unit" "angstrom" } "c" { "source-value" 17.27162202 "source-unit" "angstrom" } "beta" { "source-value" 96.73228568 "source-unit" "degree" } }