{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.766874 0.378234 0.650304 ] [ 0.766874 0.621766 0.150304 ] [ 0.233126 0.621766 0.349696 ] [ 0.233126 0.378234 0.849696 ] [ 0.266874 0.878234 0.650304 ] [ 0.266874 0.121766 0.150304 ] [ 0.733126 0.121766 0.349696 ] [ 0.733126 0.878234 0.849696 ] [ 0.075947 0.423231 0.619809 ] [ 0.917945 0.954786 0.611907 ] [ 0.082055 0.954786 0.888093 ] [ 0.075947 0.576769 0.119809 ] [ 0.924053 0.423231 0.880191 ] [ 0.082055 0.045214 0.388093 ] [ 0.924053 0.576769 0.380191 ] [ 0.917945 0.045214 0.111907 ] [ 0.575947 0.923231 0.619809 ] [ 0.417945 0.454786 0.611907 ] [ 0.582055 0.454786 0.888093 ] [ 0.575947 0.076769 0.119809 ] [ 0.424053 0.923231 0.880191 ] [ 0.582055 0.545214 0.388093 ] [ 0.424053 0.076769 0.380191 ] [ 0.417945 0.545214 0.111907 ] [ 0.157205 0.138166 0.417231 ] [ 0.847229 0.366053 0.912016 ] [ 0.152771 0.366053 0.587984 ] [ 0.152771 0.633947 0.087984 ] [ 0.847229 0.633947 0.412016 ] [ 0.842795 0.861834 0.582769 ] [ 0.157205 0.861834 0.917231 ] [ 0.842795 0.138166 0.082769 ] [ 0.657205 0.638166 0.417231 ] [ 0.347229 0.866053 0.912016 ] [ 0.652771 0.866053 0.587984 ] [ 0.652771 0.133947 0.087984 ] [ 0.347229 0.133947 0.412016 ] [ 0.342795 0.361834 0.582769 ] [ 0.657205 0.361834 0.917231 ] [ 0.342795 0.638166 0.082769 ] [ 0.851905 0.671249 0.525797 ] [ 0.148095 0.328751 0.474203 ] [ 0.148095 0.671249 0.974203 ] [ 0.851905 0.328751 0.025797 ] [ 0.351905 0.171249 0.525797 ] [ 0.648095 0.828751 0.474203 ] [ 0.648095 0.171249 0.974203 ] [ 0.351905 0.828751 0.025797 ] [ 0.169769 0.791747 0.149151 ] [ 0.816962 0.45821 0.395204 ] [ 0.179469 0.813719 0.823706 ] [ 0.820531 0.813719 0.676294 ] [ 0.830231 0.208253 0.850849 ] [ 0.830231 0.791747 0.350849 ] [ 0.816962 0.54179 0.895204 ] [ 0.169769 0.208253 0.649151 ] [ 0.814492 0.012667 0.528483 ] [ 0.183038 0.45821 0.104796 ] [ 0.185508 0.012667 0.971517 ] [ 0.814492 0.987333 0.028483 ] [ 0.820531 0.186281 0.176294 ] [ 0.179469 0.186281 0.323706 ] [ 0.183038 0.54179 0.604796 ] [ 0.185508 0.987333 0.471517 ] [ 0.669769 0.291747 0.149151 ] [ 0.316962 0.95821 0.395204 ] [ 0.679469 0.313719 0.823706 ] [ 0.320531 0.313719 0.676294 ] [ 0.330231 0.708253 0.850849 ] [ 0.330231 0.291747 0.350849 ] [ 0.316962 0.04179 0.895204 ] [ 0.669769 0.708253 0.649151 ] [ 0.314492 0.512667 0.528483 ] [ 0.683038 0.95821 0.104796 ] [ 0.685508 0.512667 0.971517 ] [ 0.314492 0.487333 0.028483 ] [ 0.320531 0.686281 0.176294 ] [ 0.679469 0.686281 0.323706 ] [ 0.683038 0.04179 0.604796 ] [ 0.685508 0.487333 0.471517 ] [ 0.048242 0.82504 0.842739 ] [ 0.055615 0.430073 0.06712 ] [ 0.944385 0.569927 0.93288 ] [ 0.959659 0.275299 0.895431 ] [ 0.942659 0.990401 0.029784 ] [ 0.923398 0.530999 0.284848 ] [ 0.076602 0.469001 0.715152 ] [ 0.913285 0.894445 0.170813 ] [ 0.959659 0.724701 0.395431 ] [ 0.086715 0.894445 0.329187 ] [ 0.913285 0.105555 0.670813 ] [ 0.942659 0.009599 0.529784 ] [ 0.057341 0.990401 0.470216 ] [ 0.923398 0.469001 0.784848 ] [ 0.944385 0.430073 0.43288 ] [ 0.951758 0.17496 0.157261 ] [ 0.040341 0.724701 0.104569 ] [ 0.040341 0.275299 0.604569 ] [ 0.048242 0.17496 0.342739 ] [ 0.951758 0.82504 0.657261 ] [ 0.086715 0.105555 0.829187 ] [ 0.055615 0.569927 0.56712 ] [ 0.076602 0.530999 0.215152 ] [ 0.057341 0.009599 0.970216 ] [ 0.548242 0.32504 0.842739 ] [ 0.555615 0.930073 0.06712 ] [ 0.444385 0.069927 0.93288 ] [ 0.459659 0.775299 0.895431 ] [ 0.442659 0.490401 0.029784 ] [ 0.423398 0.030999 0.284848 ] [ 0.576602 0.969001 0.715152 ] [ 0.413285 0.394445 0.170813 ] [ 0.459659 0.224701 0.395431 ] [ 0.586715 0.394445 0.329187 ] [ 0.413285 0.605555 0.670813 ] [ 0.442659 0.509599 0.529784 ] [ 0.557341 0.490401 0.470216 ] [ 0.423398 0.969001 0.784848 ] [ 0.444385 0.930073 0.43288 ] [ 0.451758 0.67496 0.157261 ] [ 0.540341 0.224701 0.104569 ] [ 0.540341 0.775299 0.604569 ] [ 0.548242 0.67496 0.342739 ] [ 0.451758 0.32504 0.657261 ] [ 0.586715 0.605555 0.829187 ] [ 0.555615 0.069927 0.56712 ] [ 0.576602 0.030999 0.215152 ] [ 0.557341 0.509599 0.970216 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "C" "C" "C" "C" "C" "C" "C" "C" "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" "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" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 23.0194424787 "source-unit" "angstrom" } "b" { "source-value" 7.14027417 "source-unit" "angstrom" } "c" { "source-value" 13.8001373541 "source-unit" "angstrom" } "beta" { "source-value" 92.3952165891 "source-unit" "degree" } }