{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.810997 0.374316 0.487786 ] [ 0.189003 0.625684 0.512214 ] [ 0.900264 0.690535 0.975088 ] [ 0.432813 0.62851 0.02516 ] [ 0.642003 0.377692 0.597612 ] [ 0.099736 0.309465 0.024912 ] [ 0.567187 0.37149 0.97484 ] [ 0.357997 0.622308 0.402388 ] [ 0.189755 0.892811 0.434003 ] [ 0.8027 0.500082 0.097123 ] [ 0.029424 0.292984 0.981617 ] [ 0.810245 0.107189 0.565997 ] [ 0.1973 0.499918 0.902877 ] [ 0.970576 0.707016 0.018383 ] [ 0.414097 0.636283 0.792275 ] [ 0.835866 0.879089 0.421571 ] [ 0.235284 0.502945 0.634948 ] [ 0.585903 0.363717 0.207725 ] [ 0.164134 0.120911 0.578429 ] [ 0.764716 0.497055 0.365052 ] [ 0.532041 0.371767 0.92188 ] [ 0.271319 0.877998 0.415642 ] [ 0.847727 0.918624 0.377595 ] [ 0.467959 0.628233 0.07812 ] [ 0.728681 0.122002 0.584358 ] [ 0.152273 0.081376 0.622405 ] [ 0.655785 0.942084 0.98808 ] [ 0.468334 0.761707 0.566506 ] [ 0.931223 0.66786 0.56416 ] [ 0.344215 0.057916 0.01192 ] [ 0.531666 0.238293 0.433494 ] [ 0.068777 0.33214 0.43584 ] [ 0.699593 0.370762 0.185459 ] [ 0.741639 0.52745 0.16043 ] [ 0.760489 0.842493 0.896945 ] [ 0.300407 0.629238 0.814541 ] [ 0.258361 0.47255 0.83957 ] [ 0.239511 0.157507 0.103055 ] [ 0.841211 0.99279 0.75801 ] [ 0.789742 0.233931 0.802528 ] [ 0.89923 0.152359 0.794098 ] [ 0.158789 0.00721 0.24199 ] [ 0.210258 0.766069 0.197472 ] [ 0.10077 0.847641 0.205902 ] ] } "species" { "source-value" [ "Ca" "Mg" "Mg" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 8.27782397 "source-unit" "angstrom" } "b" { "source-value" 8.95491639 "source-unit" "angstrom" } "c" { "source-value" 13.06118841 "source-unit" "angstrom" } "alpha" { "source-value" 106.75466996 "source-unit" "degree" } "beta" { "source-value" 90.48826781 "source-unit" "degree" } "gamma" { "source-value" 107.10080408 "source-unit" "degree" } }