{ "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" [ [ 0.256745 0.564928 0.744432 ] [ 0.743255 0.064928 0.755568 ] [ 0.743255 0.435072 0.255568 ] [ 0.256745 0.935072 0.244432 ] [ 0.392335 0.704637 0.85643 ] [ 0.607665 0.204637 0.64357 ] [ 0.607665 0.295363 0.14357 ] [ 0.392335 0.795363 0.35643 ] [ 0.351795 0.862058 0.808148 ] [ 0.648205 0.362058 0.691852 ] [ 0.648205 0.137942 0.191852 ] [ 0.351795 0.637942 0.308148 ] [ 0.196284 0.818888 0.69551 ] [ 0.803716 0.318888 0.80449 ] [ 0.803716 0.181112 0.30449 ] [ 0.196284 0.681112 0.19551 ] [ 0.126354 0.629985 0.795748 ] [ 0.873646 0.129985 0.704252 ] [ 0.873646 0.370015 0.204252 ] [ 0.126354 0.870015 0.295748 ] [ 0.277117 0.63519 0.893554 ] [ 0.722883 0.13519 0.606446 ] [ 0.722883 0.36481 0.106446 ] [ 0.277117 0.86481 0.393554 ] [ 0.324353 0.797896 0.919356 ] [ 0.675647 0.297896 0.580644 ] [ 0.675647 0.202104 0.080644 ] [ 0.324353 0.702104 0.419356 ] [ 0.176615 0.75876 0.886947 ] [ 0.823385 0.25876 0.613053 ] [ 0.823385 0.24124 0.113053 ] [ 0.176615 0.74124 0.386947 ] [ 0.149063 0.414819 0.652797 ] [ 0.850937 0.914819 0.847203 ] [ 0.850937 0.585181 0.347203 ] [ 0.149063 0.085181 0.152797 ] [ 0.201557 0.320622 0.571679 ] [ 0.798443 0.820622 0.928321 ] [ 0.798443 0.679378 0.428321 ] [ 0.201557 0.179378 0.071679 ] [ 0.346671 0.364137 0.59659 ] [ 0.653329 0.864137 0.90341 ] [ 0.653329 0.635863 0.40341 ] [ 0.346671 0.135863 0.09659 ] [ 0.384996 0.423194 0.815951 ] [ 0.615004 0.923194 0.684049 ] [ 0.615004 0.576806 0.184049 ] [ 0.384996 0.076806 0.315951 ] [ 0.236234 0.37701 0.79368 ] [ 0.763766 0.87701 0.70632 ] [ 0.763766 0.62299 0.20632 ] [ 0.236234 0.12299 0.29368 ] [ 0.195915 0.258681 0.691438 ] [ 0.804085 0.758681 0.808562 ] [ 0.804085 0.741319 0.308562 ] [ 0.195915 0.241319 0.191438 ] [ 0.342284 0.263403 0.790757 ] [ 0.657716 0.763403 0.709243 ] [ 0.657716 0.736597 0.209243 ] [ 0.342284 0.236597 0.290757 ] [ 0.212763 0.886529 0.819219 ] [ 0.787237 0.386529 0.680781 ] [ 0.787237 0.113471 0.180781 ] [ 0.212763 0.613471 0.319219 ] [ 0.087684 0.790191 0.752149 ] [ 0.912316 0.290191 0.747851 ] [ 0.912316 0.209809 0.247851 ] [ 0.087684 0.709809 0.252149 ] [ 0.318455 0.225889 0.657459 ] [ 0.681545 0.725889 0.842541 ] [ 0.681545 0.774111 0.342541 ] [ 0.318455 0.274111 0.157459 ] [ 0.435627 0.329544 0.730341 ] [ 0.564373 0.829544 0.769659 ] [ 0.564373 0.670456 0.269659 ] [ 0.435627 0.170456 0.230341 ] [ 0.397588 0.720451 0.687051 ] [ 0.602412 0.220451 0.812949 ] [ 0.602412 0.279549 0.312949 ] [ 0.397588 0.779549 0.187051 ] [ 0.065798 0.658087 0.605447 ] [ 0.934202 0.158087 0.894553 ] [ 0.934202 0.341913 0.394553 ] [ 0.065798 0.841913 0.105447 ] [ 0.488494 0.663169 0.88693 ] [ 0.511506 0.163169 0.61307 ] [ 0.511506 0.336831 0.11307 ] [ 0.488494 0.836831 0.38693 ] [ 0.391686 0.966653 0.830157 ] [ 0.608314 0.466653 0.669843 ] [ 0.608314 0.033347 0.169843 ] [ 0.391686 0.533347 0.330157 ] [ 0.190386 0.868769 0.615064 ] [ 0.809614 0.368769 0.884936 ] [ 0.809614 0.131231 0.384936 ] [ 0.190386 0.631231 0.115064 ] [ 0.053815 0.557601 0.798545 ] [ 0.946185 0.057601 0.701455 ] [ 0.946185 0.442399 0.201455 ] [ 0.053815 0.942399 0.298545 ] [ 0.311372 0.560523 0.964823 ] [ 0.688628 0.060523 0.535177 ] [ 0.688628 0.439477 0.035177 ] [ 0.311372 0.939477 0.464823 ] [ 0.382296 0.834965 0.007197 ] [ 0.617704 0.334965 0.492803 ] [ 0.617704 0.165035 0.992803 ] [ 0.382296 0.665035 0.507197 ] [ 0.194221 0.9947 0.832564 ] [ 0.805779 0.4947 0.667436 ] [ 0.805779 0.0053 0.167436 ] [ 0.194221 0.5053 0.332564 ] [ 0.991114 0.832338 0.71894 ] [ 0.008886 0.332338 0.78106 ] [ 0.008886 0.167662 0.28106 ] [ 0.991114 0.667662 0.21894 ] [ 0.137034 0.772026 0.953976 ] [ 0.862966 0.272026 0.546024 ] [ 0.862966 0.227974 0.046024 ] [ 0.137034 0.727974 0.453976 ] [ 0.225675 0.543271 0.542108 ] [ 0.774325 0.043271 0.957892 ] [ 0.774325 0.456729 0.457892 ] [ 0.225675 0.956729 0.042108 ] [ 0.436976 0.547418 0.686984 ] [ 0.563024 0.047418 0.813016 ] [ 0.563024 0.452582 0.313016 ] [ 0.436976 0.952582 0.186984 ] [ 0.048817 0.444666 0.615202 ] [ 0.951183 0.944666 0.884798 ] [ 0.951183 0.555334 0.384798 ] [ 0.048817 0.055334 0.115202 ] [ 0.137093 0.297838 0.482907 ] [ 0.862907 0.797838 0.017093 ] [ 0.862907 0.702162 0.517093 ] [ 0.137093 0.202162 0.982907 ] [ 0.386843 0.379504 0.530996 ] [ 0.613157 0.879504 0.969004 ] [ 0.613157 0.620496 0.469004 ] [ 0.386843 0.120496 0.030996 ] [ 0.461174 0.454406 0.896701 ] [ 0.538826 0.954406 0.603299 ] [ 0.538826 0.545594 0.103299 ] [ 0.461174 0.045594 0.396701 ] [ 0.197659 0.372431 0.861388 ] [ 0.802341 0.872431 0.638612 ] [ 0.802341 0.627569 0.138612 ] [ 0.197659 0.127569 0.361388 ] [ 0.126804 0.179478 0.691306 ] [ 0.873196 0.679478 0.808694 ] [ 0.873196 0.820522 0.308694 ] [ 0.126804 0.320522 0.191306 ] [ 0.33653 0.122422 0.632147 ] [ 0.66347 0.622422 0.867853 ] [ 0.66347 0.877578 0.367853 ] [ 0.33653 0.377578 0.132147 ] [ 0.617604 0.380908 0.829913 ] [ 0.382396 0.880908 0.670087 ] [ 0.382396 0.619092 0.170087 ] [ 0.617604 0.119092 0.329913 ] [ 0.37763 0.187432 0.860794 ] [ 0.62237 0.687432 0.639206 ] [ 0.62237 0.812568 0.139206 ] [ 0.37763 0.312568 0.360794 ] [ 0.425697 0.808556 0.73159 ] [ 0.574303 0.308556 0.76841 ] [ 0.574303 0.191444 0.26841 ] [ 0.425697 0.691444 0.23159 ] [ 0.127867 0.688676 0.683256 ] [ 0.872133 0.188676 0.816744 ] [ 0.872133 0.311324 0.316744 ] [ 0.127867 0.811324 0.183256 ] [ 0.247582 0.471461 0.604731 ] [ 0.752418 0.971461 0.895269 ] [ 0.752418 0.528539 0.395269 ] [ 0.247582 0.028539 0.104731 ] [ 0.377955 0.476226 0.695307 ] [ 0.622045 0.976226 0.804693 ] [ 0.622045 0.523774 0.304693 ] [ 0.377955 0.023774 0.195307 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "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" "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" "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" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.34823145 "source-unit" "angstrom" } "b" { "source-value" 10.56051712 "source-unit" "angstrom" } "c" { "source-value" 13.60251616 "source-unit" "angstrom" } "beta" { "source-value" 112.46809704 "source-unit" "degree" } }