{ "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" [ [ 0.138519 0.128542 0.023417 ] [ 0.361481 0.628542 0.476583 ] [ 0.861481 0.871458 0.976583 ] [ 0.638519 0.371458 0.523417 ] [ 0.640654 0.233231 0.022529 ] [ 0.859346 0.733231 0.477471 ] [ 0.671276 0.495291 0.032213 ] [ 0.311149 0.916786 0.435293 ] [ 0.171276 0.004709 0.532213 ] [ 0.503332 0.853057 0.87814 ] [ 0.003332 0.646943 0.37814 ] [ 0.188851 0.416786 0.064707 ] [ 0.828724 0.995291 0.467787 ] [ 0.359346 0.766769 0.977471 ] [ 0.140654 0.266769 0.522529 ] [ 0.328724 0.504709 0.967787 ] [ 0.811149 0.583214 0.935293 ] [ 0.996668 0.353057 0.62186 ] [ 0.688851 0.083214 0.564707 ] [ 0.496668 0.146943 0.12186 ] [ 0.691437 0.47362 0.794331 ] [ 0.89498 0.761626 0.243093 ] [ 0.308563 0.52638 0.205669 ] [ 0.10502 0.238374 0.756907 ] [ 0.60502 0.261626 0.256907 ] [ 0.191437 0.02638 0.294331 ] [ 0.808563 0.97362 0.705669 ] [ 0.39498 0.738374 0.743093 ] [ 0.235932 0.13046 0.77807 ] [ 0.764068 0.86954 0.22193 ] [ 0.264068 0.63046 0.72193 ] [ 0.990309 0.730421 0.064277 ] [ 0.28078 0.992476 0.115505 ] [ 0.78078 0.507524 0.615505 ] [ 0.735932 0.36954 0.27807 ] [ 0.447645 0.630858 0.227842 ] [ 0.009691 0.269579 0.935723 ] [ 0.052355 0.130858 0.272158 ] [ 0.509691 0.230421 0.435723 ] [ 0.552355 0.369142 0.772158 ] [ 0.947645 0.869142 0.727842 ] [ 0.490309 0.769579 0.564277 ] [ 0.21922 0.492476 0.384495 ] [ 0.71922 0.007524 0.884495 ] [ 0.774081 0.021094 0.571098 ] [ 0.920592 0.710394 0.375089 ] [ 0.079408 0.289606 0.624911 ] [ 0.725919 0.521094 0.928902 ] [ 0.579408 0.210394 0.124911 ] [ 0.274081 0.478906 0.071098 ] [ 0.420592 0.789606 0.875089 ] [ 0.225919 0.978906 0.428902 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.23177697646 "source-unit" "angstrom" } "b" { "source-value" 13.11622434 "source-unit" "angstrom" } "c" { "source-value" 8.50619684093 "source-unit" "angstrom" } "beta" { "source-value" 90.0111331422 "source-unit" "degree" } }