{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.000316 0.946733 0.445957 ] [ 0.595654 0.550645 0.049668 ] [ 0.407192 0.752062 0.251824 ] [ 0.998946 0.448253 0.947767 ] [ 0.594057 0.048792 0.549191 ] [ 0.402609 0.252477 0.752166 ] [ 0.0004 0.479237 0.27329 ] [ 0.000607 0.773713 0.981605 ] [ 0.761773 0.882011 0.111848 ] [ 0.765777 0.626366 0.367184 ] [ 0.239241 0.248561 0.991846 ] [ 0.001199 0.007075 0.75549 ] [ 0.999387 0.255587 0.508764 ] [ 0.757077 0.387964 0.615613 ] [ 0.761937 0.129275 0.872747 ] [ 0.2348 0.743206 0.48395 ] [ 0.237944 0.001737 0.230638 ] [ 0.241588 0.508947 0.736369 ] [ 0.674359 0.274032 0.070055 ] [ 0.326715 0.436586 0.232522 ] [ 0.669447 0.767126 0.566131 ] [ 0.667777 0.06405 0.268988 ] [ 0.332041 0.93251 0.731452 ] [ 0.331793 0.230015 0.435194 ] [ 0.673486 0.568423 0.77617 ] [ 0.326294 0.730649 0.938713 ] [ 0.824893 0.404701 0.117734 ] [ 0.999246 0.969879 0.207855 ] [ 0.830429 0.788052 0.034542 ] [ 0.831501 0.532439 0.288938 ] [ 0.999868 0.704148 0.474438 ] [ 0.49432 0.297055 0.016004 ] [ 0.768774 0.74778 0.251333 ] [ 0.998826 0.353356 0.362311 ] [ 0.001966 0.136808 0.637508 ] [ 0.693326 0.948398 0.232424 ] [ 0.508213 0.76468 0.050645 ] [ 0.693548 0.730351 0.45096 ] [ 0.507393 0.548424 0.267638 ] [ 0.819305 0.89707 0.613921 ] [ 0.300456 0.386657 0.103911 ] [ 0.817515 0.113375 0.398504 ] [ 0.672451 0.169835 0.169893 ] [ 0.824108 0.02787 0.794367 ] [ 0.999347 0.471317 0.70719 ] [ 0.822939 0.293823 0.531212 ] [ 0.001135 0.20393 0.974074 ] [ 0.489183 0.011396 0.294786 ] [ 0.175469 0.491279 0.205643 ] [ 0.490713 0.791791 0.514637 ] [ 0.77052 0.248244 0.753702 ] [ 0.720323 0.499029 0.500016 ] [ 0.1689 0.874809 0.117955 ] [ 0.169064 0.615223 0.374264 ] [ 0.278977 0.138393 0.139437 ] [ 0.000636 0.861462 0.855859 ] [ 0.2301 0.862151 0.365635 ] [ 0.69576 0.450877 0.737975 ] [ 0.510838 0.267012 0.551041 ] [ 0.510222 0.047572 0.769939 ] [ 0.69924 0.236167 0.954515 ] [ 0.304535 0.100919 0.386626 ] [ 0.307936 0.884203 0.60401 ] [ 0.825337 0.616496 0.906109 ] [ 0.328955 0.333231 0.333571 ] [ 0.67463 0.668419 0.672636 ] [ 0.492568 0.515429 0.79948 ] [ 0.183671 0.205994 0.49067 ] [ 0.183532 0.988541 0.704842 ] [ 0.721651 0.997773 0.999361 ] [ 0.177771 0.383534 0.618607 ] [ 0.180122 0.115515 0.884035 ] [ 0.278976 0.638567 0.63979 ] [ 0.231469 0.361455 0.866672 ] [ 0.29783 0.600469 0.888732 ] [ 0.326951 0.830388 0.834649 ] [ 0.176369 0.705506 0.994086 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ti" "Ti" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 9.09706139 "source-unit" "angstrom" } "b" { "source-value" 12.05376011 "source-unit" "angstrom" } "c" { "source-value" 12.06951554 "source-unit" "angstrom" } "alpha" { "source-value" 82.41653887 "source-unit" "degree" } "beta" { "source-value" 112.05974975 "source-unit" "degree" } "gamma" { "source-value" 112.0157312 "source-unit" "degree" } }