{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P22_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.070865 0.5 0 ] [ 0.929135 0 0.5 ] [ 0.021658 0.226884 0.825245 ] [ 0.021658 0.773116 0.174755 ] [ 0.978342 0.273116 0.325245 ] [ 0.978342 0.726884 0.674755 ] [ 0.037374 0.109348 0.743787 ] [ 0.037374 0.890652 0.256213 ] [ 0.962626 0.390652 0.243787 ] [ 0.962626 0.609348 0.756213 ] [ 0.457785 0.177711 0.05729 ] [ 0.457785 0.822289 0.94271 ] [ 0.542215 0.322289 0.55729 ] [ 0.542215 0.677711 0.44271 ] [ 0.375537 0.321847 0.066062 ] [ 0.375537 0.678153 0.933938 ] [ 0.624463 0.178153 0.566062 ] [ 0.624463 0.821847 0.433938 ] [ 0.536231 0.185396 0.227514 ] [ 0.536231 0.814604 0.772486 ] [ 0.463769 0.314604 0.727514 ] [ 0.463769 0.685396 0.272486 ] [ 0.336879 0.20841 0.216669 ] [ 0.336879 0.79159 0.783331 ] [ 0.663121 0.29159 0.716669 ] [ 0.663121 0.70841 0.283331 ] [ 0.457804 0.341556 0.237643 ] [ 0.457804 0.658444 0.762357 ] [ 0.542196 0.158444 0.737643 ] [ 0.542196 0.841556 0.262357 ] [ 0.173803 0.115306 0.94464 ] [ 0.173803 0.884694 0.05536 ] [ 0.826197 0.384694 0.44464 ] [ 0.826197 0.615306 0.55536 ] [ 0.270868 0.132447 0.829922 ] [ 0.270868 0.867553 0.170078 ] [ 0.729132 0.367553 0.329922 ] [ 0.729132 0.632447 0.670078 ] [ 0.184585 0.984083 0.8607 ] [ 0.184585 0.015917 0.1393 ] [ 0.815415 0.515917 0.3607 ] [ 0.815415 0.484083 0.6393 ] [ 0.904724 0.96653 0.857483 ] [ 0.904724 0.03347 0.142517 ] [ 0.095276 0.53347 0.357483 ] [ 0.095276 0.46653 0.642517 ] [ 0.795316 0.098691 0.816384 ] [ 0.795316 0.901309 0.183616 ] [ 0.204684 0.401309 0.316384 ] [ 0.204684 0.598691 0.683616 ] [ 0.877993 0.100706 0.93689 ] [ 0.877993 0.899294 0.06311 ] [ 0.122007 0.399294 0.43689 ] [ 0.122007 0.600706 0.56311 ] [ 0.616166 0.422216 0.09544 ] [ 0.616166 0.577784 0.90456 ] [ 0.383834 0.077784 0.59544 ] [ 0.383834 0.922216 0.40456 ] [ 0.613116 0.335858 0.981784 ] [ 0.613116 0.664142 0.018216 ] [ 0.386884 0.164142 0.481784 ] [ 0.386884 0.835858 0.518216 ] [ 0.703401 0.269358 0.08784 ] [ 0.703401 0.730642 0.91216 ] [ 0.296599 0.230642 0.58784 ] [ 0.296599 0.769358 0.41216 ] [ 0.448066 0.249624 0.201012 ] [ 0.448066 0.750376 0.798988 ] [ 0.551934 0.250376 0.701012 ] [ 0.551934 0.749624 0.298988 ] [ 0.175501 0.086566 0.867105 ] [ 0.175501 0.913434 0.132895 ] [ 0.824499 0.413434 0.367105 ] [ 0.824499 0.586566 0.632895 ] [ 0.892875 0.069219 0.860599 ] [ 0.892875 0.930781 0.139401 ] [ 0.107125 0.430781 0.360599 ] [ 0.107125 0.569219 0.639401 ] [ 0.609203 0.327997 0.062534 ] [ 0.609203 0.672003 0.937466 ] [ 0.390797 0.172003 0.562534 ] [ 0.390797 0.827997 0.437466 ] [ 0.032254 0.129225 0.819041 ] [ 0.032254 0.870775 0.180959 ] [ 0.967746 0.370775 0.319041 ] [ 0.967746 0.629225 0.680959 ] [ 0.464042 0.26754 0.092265 ] [ 0.464042 0.73246 0.907735 ] [ 0.535958 0.23246 0.592265 ] [ 0.535958 0.76754 0.407735 ] [ 0.061539 0.269827 0.09288 ] [ 0.061539 0.730173 0.90712 ] [ 0.938461 0.230173 0.59288 ] [ 0.938461 0.769827 0.40712 ] [ 0.873566 0.414172 0.858879 ] [ 0.873566 0.585828 0.141121 ] [ 0.126434 0.085828 0.358879 ] [ 0.126434 0.914172 0.641121 ] [ 0.299203 0.578999 0.120122 ] [ 0.299203 0.421001 0.879878 ] [ 0.700797 0.921001 0.620122 ] [ 0.700797 0.078999 0.379878 ] [ 0.518071 0 0 ] [ 0.481929 0.5 0.5 ] ] } "species" { "source-value" [ "Sm" "Sm" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.8437896 "source-unit" "angstrom" } "b" { "source-value" 10.55512265 "source-unit" "angstrom" } "c" { "source-value" 13.52336426 "source-unit" "angstrom" } }